Jump to
S1C2
Energy calculated at M06-2X/3-21G*
| hartrees |
Energy at 0K | -311.452727 |
Energy at 298.15K | -311.470279 |
HF Energy | -311.452727 |
Nuclear repulsion energy | 411.931047 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at M06-2X/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3097 |
2934 |
0.00 |
|
|
|
2 |
A1 |
3077 |
2914 |
0.00 |
|
|
|
3 |
A1 |
3051 |
2890 |
0.00 |
|
|
|
4 |
A1 |
1576 |
1493 |
0.00 |
|
|
|
5 |
A1 |
1379 |
1306 |
0.00 |
|
|
|
6 |
A1 |
1299 |
1230 |
0.00 |
|
|
|
7 |
A1 |
1047 |
991 |
0.00 |
|
|
|
8 |
A1 |
963 |
912 |
0.00 |
|
|
|
9 |
A1 |
806 |
763 |
0.00 |
|
|
|
10 |
A1 |
632 |
599 |
0.00 |
|
|
|
11 |
A1 |
143 |
136 |
0.00 |
|
|
|
12 |
A2 |
3115 |
2950 |
0.30 |
|
|
|
13 |
A2 |
3067 |
2905 |
106.11 |
|
|
|
14 |
A2 |
3047 |
2886 |
2.17 |
|
|
|
15 |
A2 |
1545 |
1463 |
5.94 |
|
|
|
16 |
A2 |
1407 |
1333 |
1.67 |
|
|
|
17 |
A2 |
1193 |
1130 |
0.00 |
|
|
|
18 |
A2 |
1021 |
967 |
1.34 |
|
|
|
19 |
A2 |
816 |
773 |
1.40 |
|
|
|
20 |
A2 |
780 |
738 |
0.79 |
|
|
|
21 |
E |
3121 |
2956 |
52.19 |
|
|
|
21 |
E |
3121 |
2956 |
51.48 |
|
|
|
22 |
E |
3097 |
2934 |
0.76 |
|
|
|
22 |
E |
3097 |
2934 |
0.73 |
|
|
|
23 |
E |
3063 |
2901 |
50.94 |
|
|
|
23 |
E |
3063 |
2901 |
50.49 |
|
|
|
24 |
E |
3054 |
2893 |
0.00 |
|
|
|
24 |
E |
3054 |
2893 |
0.00 |
|
|
|
25 |
E |
1553 |
1471 |
14.75 |
|
|
|
25 |
E |
1553 |
1471 |
14.54 |
|
|
|
26 |
E |
1540 |
1459 |
0.10 |
|
|
|
26 |
E |
1540 |
1459 |
0.10 |
|
|
|
27 |
E |
1418 |
1343 |
0.84 |
|
|
|
27 |
E |
1418 |
1343 |
0.85 |
|
|
|
28 |
E |
1389 |
1316 |
0.02 |
|
|
|
28 |
E |
1389 |
1315 |
0.01 |
|
|
|
29 |
E |
1373 |
1301 |
0.15 |
|
|
|
29 |
E |
1373 |
1301 |
0.13 |
|
|
|
30 |
E |
1326 |
1256 |
3.86 |
|
|
|
30 |
E |
1326 |
1256 |
3.77 |
|
|
|
31 |
E |
1291 |
1222 |
1.08 |
|
|
|
31 |
E |
1290 |
1222 |
1.05 |
|
|
|
32 |
E |
1190 |
1127 |
0.27 |
|
|
|
32 |
E |
1189 |
1126 |
0.24 |
|
|
|
33 |
E |
1145 |
1085 |
0.75 |
|
|
|
33 |
E |
1145 |
1084 |
0.72 |
|
|
|
34 |
E |
1085 |
1028 |
0.00 |
|
|
|
34 |
E |
1085 |
1028 |
0.00 |
|
|
|
35 |
E |
991 |
939 |
0.07 |
|
|
|
35 |
E |
991 |
938 |
0.07 |
|
|
|
36 |
E |
886 |
839 |
2.67 |
|
|
|
36 |
E |
885 |
839 |
2.73 |
|
|
|
37 |
E |
847 |
802 |
1.17 |
|
|
|
37 |
E |
847 |
802 |
1.21 |
|
|
|
38 |
E |
516 |
489 |
0.09 |
|
|
|
38 |
E |
516 |
489 |
0.09 |
|
|
|
39 |
E |
377 |
357 |
0.00 |
|
|
|
39 |
E |
377 |
357 |
0.00 |
|
|
|
40 |
E |
282 |
267 |
0.01 |
|
|
|
40 |
E |
282 |
267 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 46071.6 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 43639.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at M06-2X/3-21G*
Point Group is D3
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
1.305 |
C2 |
0.000 |
0.000 |
-1.305 |
C3 |
-0.134 |
1.444 |
0.769 |
C4 |
1.318 |
-0.605 |
0.769 |
C5 |
-1.183 |
-0.838 |
0.769 |
C6 |
0.134 |
1.444 |
-0.769 |
C7 |
-1.318 |
-0.605 |
-0.769 |
C8 |
1.183 |
-0.838 |
-0.769 |
H9 |
0.000 |
0.000 |
2.400 |
H10 |
0.000 |
0.000 |
-2.400 |
H11 |
0.576 |
2.102 |
1.281 |
H12 |
-1.145 |
1.813 |
0.980 |
H13 |
1.532 |
-1.550 |
1.281 |
H14 |
2.143 |
0.085 |
0.980 |
H15 |
-2.108 |
-0.552 |
1.281 |
H16 |
-0.998 |
-1.898 |
0.980 |
H17 |
-0.576 |
2.102 |
-1.281 |
H18 |
1.145 |
1.813 |
-0.980 |
H19 |
-1.532 |
-1.550 |
-1.281 |
H20 |
-2.143 |
0.085 |
-0.980 |
H21 |
2.108 |
-0.552 |
-1.281 |
H22 |
0.998 |
-1.898 |
-0.980 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
H21 |
H22 |
C1 | | 2.6092 | 1.5458 | 1.5458 | 1.5458 | 2.5304 | 2.5304 | 2.5304 | 1.0949 | 3.7041 | 2.1794 | 2.1688 | 2.1794 | 2.1688 | 2.1794 | 2.1688 | 3.3814 | 3.1335 | 3.3814 | 3.1335 | 3.3814 | 3.1335 |
C2 | 2.6092 | | 2.5304 | 2.5304 | 2.5304 | 1.5458 | 1.5458 | 1.5458 | 3.7041 | 1.0949 | 3.3814 | 3.1335 | 3.3814 | 3.1335 | 3.3814 | 3.1335 | 2.1794 | 2.1688 | 2.1794 | 2.1688 | 2.1794 | 2.1688 | C3 | 1.5458 | 2.5304 | | 2.5115 | 2.5115 | 1.5615 | 2.8223 | 3.0512 | 2.1820 | 3.4846 | 1.0952 | 1.0965 | 3.4642 | 2.6601 | 2.8532 | 3.4581 | 2.1977 | 2.1985 | 3.8880 | 2.9899 | 3.6352 | 3.9383 | C4 | 1.5458 | 2.5304 | 2.5115 | | 2.5115 | 2.8223 | 3.0512 | 1.5615 | 2.1820 | 3.4846 | 2.8532 | 3.4581 | 1.0952 | 1.0965 | 3.4642 | 2.6601 | 3.8880 | 2.9899 | 3.6352 | 3.9383 | 2.1977 | 2.1985 | C5 | 1.5458 | 2.5304 | 2.5115 | 2.5115 | | 3.0512 | 1.5615 | 2.8223 | 2.1820 | 3.4846 | 3.4642 | 2.6601 | 2.8532 | 3.4581 | 1.0952 | 1.0965 | 3.6352 | 3.9383 | 2.1977 | 2.1985 | 3.8880 | 2.9899 | C6 | 2.5304 | 1.5458 | 1.5615 | 2.8223 | 3.0512 | | 2.5115 | 2.5115 | 3.4846 | 2.1820 | 2.1977 | 2.1985 | 3.8880 | 2.9899 | 3.6352 | 3.9383 | 1.0952 | 1.0965 | 3.4642 | 2.6601 | 2.8532 | 3.4581 | C7 | 2.5304 | 1.5458 | 2.8223 | 3.0512 | 1.5615 | 2.5115 | | 2.5115 | 3.4846 | 2.1820 | 3.8880 | 2.9899 | 3.6352 | 3.9383 | 2.1977 | 2.1985 | 2.8532 | 3.4581 | 1.0952 | 1.0965 | 3.4642 | 2.6601 | C8 | 2.5304 | 1.5458 | 3.0512 | 1.5615 | 2.8223 | 2.5115 | 2.5115 | | 3.4846 | 2.1820 | 3.6352 | 3.9383 | 2.1977 | 2.1985 | 3.8880 | 2.9899 | 3.4642 | 2.6601 | 2.8532 | 3.4581 | 1.0952 | 1.0965 | H9 | 1.0949 | 3.7041 | 2.1820 | 2.1820 | 2.1820 | 3.4846 | 3.4846 | 3.4846 | | 4.7990 | 2.4496 | 2.5715 | 2.4496 | 2.5715 | 2.4496 | 2.5715 | 4.2772 | 4.0027 | 4.2772 | 4.0027 | 4.2772 | 4.0027 | H10 | 3.7041 | 1.0949 | 3.4846 | 3.4846 | 3.4846 | 2.1820 | 2.1820 | 2.1820 | 4.7990 | | 4.2772 | 4.0027 | 4.2772 | 4.0027 | 4.2772 | 4.0027 | 2.4496 | 2.5715 | 2.4496 | 2.5715 | 2.4496 | 2.5715 | H11 | 2.1794 | 3.3814 | 1.0952 | 2.8532 | 3.4642 | 2.1977 | 3.8880 | 3.6352 | 2.4496 | 4.2772 | | 1.7708 | 3.7746 | 2.5714 | 3.7746 | 4.3089 | 2.8088 | 2.3494 | 4.9335 | 4.0708 | 3.9940 | 4.6141 | H12 | 2.1688 | 3.1335 | 1.0965 | 3.4581 | 2.6601 | 2.1985 | 2.9899 | 3.9383 | 2.5715 | 4.0027 | 1.7708 | | 4.3089 | 3.7142 | 2.5714 | 3.7142 | 2.3494 | 3.0146 | 4.0708 | 2.7974 | 4.6141 | 4.7126 | H13 | 2.1794 | 3.3814 | 3.4642 | 1.0952 | 2.8532 | 3.8880 | 3.6352 | 2.1977 | 2.4496 | 4.2772 | 3.7746 | 4.3089 | | 1.7708 | 3.7746 | 2.5714 | 4.9335 | 4.0708 | 3.9940 | 4.6141 | 2.8088 | 2.3494 | H14 | 2.1688 | 3.1335 | 2.6601 | 1.0965 | 3.4581 | 2.9899 | 3.9383 | 2.1985 | 2.5715 | 4.0027 | 2.5714 | 3.7142 | 1.7708 | | 4.3089 | 3.7142 | 4.0708 | 2.7974 | 4.6141 | 4.7126 | 2.3494 | 3.0146 | H15 | 2.1794 | 3.3814 | 2.8532 | 3.4642 | 1.0952 | 3.6352 | 2.1977 | 3.8880 | 2.4496 | 4.2772 | 3.7746 | 2.5714 | 3.7746 | 4.3089 | | 1.7708 | 3.9940 | 4.6141 | 2.8088 | 2.3494 | 4.9335 | 4.0708 | H16 | 2.1688 | 3.1335 | 3.4581 | 2.6601 | 1.0965 | 3.9383 | 2.1985 | 2.9899 | 2.5715 | 4.0027 | 4.3089 | 3.7142 | 2.5714 | 3.7142 | 1.7708 | | 4.6141 | 4.7126 | 2.3494 | 3.0146 | 4.0708 | 2.7974 | H17 | 3.3814 | 2.1794 | 2.1977 | 3.8880 | 3.6352 | 1.0952 | 2.8532 | 3.4642 | 4.2772 | 2.4496 | 2.8088 | 2.3494 | 4.9335 | 4.0708 | 3.9940 | 4.6141 | | 1.7708 | 3.7746 | 2.5714 | 3.7746 | 4.3089 | H18 | 3.1335 | 2.1688 | 2.1985 | 2.9899 | 3.9383 | 1.0965 | 3.4581 | 2.6601 | 4.0027 | 2.5715 | 2.3494 | 3.0146 | 4.0708 | 2.7974 | 4.6141 | 4.7126 | 1.7708 | | 4.3089 | 3.7142 | 2.5714 | 3.7142 | H19 | 3.3814 | 2.1794 | 3.8880 | 3.6352 | 2.1977 | 3.4642 | 1.0952 | 2.8532 | 4.2772 | 2.4496 | 4.9335 | 4.0708 | 3.9940 | 4.6141 | 2.8088 | 2.3494 | 3.7746 | 4.3089 | | 1.7708 | 3.7746 | 2.5714 | H20 | 3.1335 | 2.1688 | 2.9899 | 3.9383 | 2.1985 | 2.6601 | 1.0965 | 3.4581 | 4.0027 | 2.5715 | 4.0708 | 2.7974 | 4.6141 | 4.7126 | 2.3494 | 3.0146 | 2.5714 | 3.7142 | 1.7708 | | 4.3089 | 3.7142 | H21 | 3.3814 | 2.1794 | 3.6352 | 2.1977 | 3.8880 | 2.8532 | 3.4642 | 1.0952 | 4.2772 | 2.4496 | 3.9940 | 4.6141 | 2.8088 | 2.3494 | 4.9335 | 4.0708 | 3.7746 | 2.5714 | 3.7746 | 4.3089 | | 1.7708 | H22 | 3.1335 | 2.1688 | 3.9383 | 2.1985 | 2.9899 | 3.4581 | 2.6601 | 1.0965 | 4.0027 | 2.5715 | 4.6141 | 4.7126 | 2.3494 | 3.0146 | 4.0708 | 2.7974 | 4.3089 | 3.7142 | 2.5714 | 3.7142 | 1.7708 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
C6 |
109.044 |
|
C1 |
C3 |
H11 |
110.050 |
C1 |
C3 |
H12 |
109.150 |
|
C1 |
C4 |
C8 |
109.045 |
C1 |
C4 |
H13 |
110.050 |
|
C1 |
C4 |
H14 |
109.150 |
C1 |
C5 |
C7 |
109.044 |
|
C1 |
C5 |
H15 |
110.050 |
C1 |
C5 |
H17 |
68.217 |
|
C2 |
C6 |
C3 |
109.044 |
C2 |
C6 |
H17 |
110.050 |
|
C2 |
C6 |
H18 |
109.150 |
C2 |
C7 |
C5 |
109.045 |
|
C2 |
C7 |
H19 |
110.050 |
C2 |
C7 |
H20 |
109.150 |
|
C2 |
C8 |
C4 |
109.044 |
C2 |
C8 |
H21 |
110.050 |
|
C2 |
C8 |
H22 |
109.150 |
C3 |
C1 |
C4 |
108.661 |
|
C3 |
C1 |
C5 |
108.661 |
C3 |
C1 |
H9 |
110.270 |
|
C3 |
C6 |
H17 |
110.401 |
C3 |
C6 |
H18 |
110.390 |
|
C4 |
C1 |
C5 |
108.661 |
C4 |
C1 |
H9 |
110.270 |
|
C4 |
C8 |
H21 |
110.401 |
C4 |
C8 |
H22 |
110.390 |
|
C5 |
C1 |
H9 |
110.270 |
C5 |
C7 |
H19 |
110.401 |
|
C5 |
C7 |
H20 |
110.390 |
C6 |
C2 |
C7 |
108.661 |
|
C6 |
C2 |
C8 |
108.661 |
C6 |
C2 |
H10 |
110.270 |
|
C6 |
C3 |
H11 |
110.401 |
C6 |
C3 |
H12 |
110.390 |
|
C7 |
C2 |
C8 |
108.661 |
C7 |
C2 |
H10 |
110.270 |
|
C7 |
C5 |
H15 |
110.401 |
C7 |
C5 |
H16 |
110.390 |
|
C8 |
C2 |
H10 |
110.270 |
C8 |
C4 |
H13 |
110.401 |
|
C8 |
C4 |
H14 |
110.390 |
H11 |
C3 |
H12 |
107.788 |
|
H13 |
C4 |
H14 |
107.788 |
H15 |
C5 |
H16 |
107.788 |
|
H17 |
C6 |
H18 |
107.788 |
H19 |
C7 |
H20 |
107.788 |
|
H21 |
C8 |
H22 |
107.788 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.284 |
|
|
|
2 |
C |
-0.284 |
|
|
|
3 |
C |
-0.360 |
|
|
|
4 |
C |
-0.360 |
|
|
|
5 |
C |
-0.360 |
|
|
|
6 |
C |
-0.360 |
|
|
|
7 |
C |
-0.360 |
|
|
|
8 |
C |
-0.360 |
|
|
|
9 |
H |
0.197 |
|
|
|
10 |
H |
0.197 |
|
|
|
11 |
H |
0.196 |
|
|
|
12 |
H |
0.192 |
|
|
|
13 |
H |
0.196 |
|
|
|
14 |
H |
0.192 |
|
|
|
15 |
H |
0.196 |
|
|
|
16 |
H |
0.192 |
|
|
|
17 |
H |
0.196 |
|
|
|
18 |
H |
0.192 |
|
|
|
19 |
H |
0.196 |
|
|
|
20 |
H |
0.192 |
|
|
|
21 |
H |
0.196 |
|
|
|
22 |
H |
0.192 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.788 |
0.000 |
0.000 |
y |
0.000 |
-51.788 |
0.000 |
z |
0.000 |
0.000 |
-51.794 |
|
Traceless |
| x | y | z |
x |
0.003 |
0.000 |
0.000 |
y |
0.000 |
0.003 |
0.000 |
z |
0.000 |
0.000 |
-0.006 |
|
Polar |
3z2-r2 | -0.013 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.711 |
0.000 |
0.000 |
y |
0.000 |
10.714 |
0.000 |
z |
0.000 |
0.000 |
10.742 |
<r2> (average value of r
2) Å
2
<r2> |
232.967 |
(<r2>)1/2 |
15.263 |
Jump to
S1C1
Energy calculated at M06-2X/3-21G*
| hartrees |
Energy at 0K | -311.452727 |
Energy at 298.15K | -311.470279 |
HF Energy | -311.452727 |
Nuclear repulsion energy | 411.925481 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at M06-2X/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3097 |
2933 |
0.00 |
|
|
|
2 |
A1 |
3077 |
2914 |
0.00 |
|
|
|
3 |
A1 |
3051 |
2890 |
0.00 |
|
|
|
4 |
A1 |
1576 |
1493 |
0.00 |
|
|
|
5 |
A1 |
1379 |
1306 |
0.00 |
|
|
|
6 |
A1 |
1299 |
1230 |
0.00 |
|
|
|
7 |
A1 |
1047 |
991 |
0.00 |
|
|
|
8 |
A1 |
963 |
912 |
0.00 |
|
|
|
9 |
A1 |
806 |
763 |
0.00 |
|
|
|
10 |
A1 |
632 |
599 |
0.00 |
|
|
|
11 |
A1 |
143 |
136 |
0.00 |
|
|
|
12 |
A2 |
3115 |
2950 |
0.29 |
|
|
|
13 |
A2 |
3067 |
2905 |
105.91 |
|
|
|
14 |
A2 |
3047 |
2886 |
2.38 |
|
|
|
15 |
A2 |
1545 |
1463 |
5.94 |
|
|
|
16 |
A2 |
1407 |
1333 |
1.67 |
|
|
|
17 |
A2 |
1193 |
1130 |
0.00 |
|
|
|
18 |
A2 |
1021 |
967 |
1.34 |
|
|
|
19 |
A2 |
816 |
773 |
1.40 |
|
|
|
20 |
A2 |
780 |
738 |
0.79 |
|
|
|
21 |
E |
3121 |
2956 |
52.18 |
|
|
|
21 |
E |
3121 |
2956 |
51.46 |
|
|
|
22 |
E |
3097 |
2934 |
0.73 |
|
|
|
22 |
E |
3097 |
2934 |
0.71 |
|
|
|
23 |
E |
3063 |
2901 |
50.97 |
|
|
|
23 |
E |
3063 |
2901 |
50.52 |
|
|
|
24 |
E |
3054 |
2893 |
0.00 |
|
|
|
24 |
E |
3054 |
2893 |
0.00 |
|
|
|
25 |
E |
1553 |
1471 |
14.74 |
|
|
|
25 |
E |
1553 |
1471 |
14.53 |
|
|
|
26 |
E |
1540 |
1459 |
0.10 |
|
|
|
26 |
E |
1540 |
1459 |
0.10 |
|
|
|
27 |
E |
1418 |
1343 |
0.84 |
|
|
|
27 |
E |
1418 |
1343 |
0.85 |
|
|
|
28 |
E |
1389 |
1316 |
0.02 |
|
|
|
28 |
E |
1389 |
1315 |
0.01 |
|
|
|
29 |
E |
1373 |
1301 |
0.15 |
|
|
|
29 |
E |
1373 |
1301 |
0.13 |
|
|
|
30 |
E |
1326 |
1256 |
3.86 |
|
|
|
30 |
E |
1326 |
1256 |
3.77 |
|
|
|
31 |
E |
1291 |
1222 |
1.08 |
|
|
|
31 |
E |
1290 |
1222 |
1.05 |
|
|
|
32 |
E |
1190 |
1127 |
0.27 |
|
|
|
32 |
E |
1189 |
1126 |
0.24 |
|
|
|
33 |
E |
1145 |
1085 |
0.75 |
|
|
|
33 |
E |
1145 |
1084 |
0.72 |
|
|
|
34 |
E |
1085 |
1028 |
0.00 |
|
|
|
34 |
E |
1085 |
1028 |
0.00 |
|
|
|
35 |
E |
991 |
939 |
0.07 |
|
|
|
35 |
E |
991 |
938 |
0.07 |
|
|
|
36 |
E |
886 |
839 |
2.67 |
|
|
|
36 |
E |
885 |
839 |
2.73 |
|
|
|
37 |
E |
847 |
802 |
1.16 |
|
|
|
37 |
E |
847 |
802 |
1.21 |
|
|
|
38 |
E |
516 |
489 |
0.09 |
|
|
|
38 |
E |
516 |
489 |
0.09 |
|
|
|
39 |
E |
377 |
357 |
0.00 |
|
|
|
39 |
E |
377 |
357 |
0.00 |
|
|
|
40 |
E |
282 |
267 |
0.01 |
|
|
|
40 |
E |
282 |
267 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 46070.9 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 43638.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at M06-2X/3-21G*
Point Group is D3
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
1.305 |
C2 |
0.000 |
0.000 |
-1.305 |
C3 |
-0.134 |
1.444 |
0.769 |
C4 |
1.318 |
-0.606 |
0.769 |
C5 |
-1.183 |
-0.838 |
0.769 |
C6 |
0.134 |
1.444 |
-0.769 |
C7 |
-1.318 |
-0.606 |
-0.769 |
C8 |
1.183 |
-0.838 |
-0.769 |
H9 |
0.000 |
0.000 |
2.400 |
H10 |
0.000 |
0.000 |
-2.400 |
H11 |
0.576 |
2.102 |
1.281 |
H12 |
-1.145 |
1.813 |
0.980 |
H13 |
1.532 |
-1.550 |
1.281 |
H14 |
2.143 |
0.085 |
0.980 |
H15 |
-2.108 |
-0.552 |
1.281 |
H16 |
-0.998 |
-1.898 |
0.980 |
H17 |
-0.576 |
2.102 |
-1.281 |
H18 |
1.145 |
1.813 |
-0.980 |
H19 |
-1.532 |
-1.550 |
-1.281 |
H20 |
-2.143 |
0.085 |
-0.980 |
H21 |
2.108 |
-0.552 |
-1.281 |
H22 |
0.998 |
-1.898 |
-0.980 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
H21 |
H22 |
C1 | | 2.6092 | 1.5458 | 1.5458 | 1.5458 | 2.5304 | 2.5304 | 2.5304 | 1.0949 | 3.7041 | 2.1794 | 2.1689 | 2.1794 | 2.1689 | 2.1794 | 2.1689 | 3.3813 | 3.1335 | 3.3813 | 3.1335 | 3.3813 | 3.1335 |
C2 | 2.6092 | | 2.5304 | 2.5304 | 2.5304 | 1.5458 | 1.5458 | 1.5458 | 3.7041 | 1.0949 | 3.3813 | 3.1335 | 3.3813 | 3.1335 | 3.3813 | 3.1335 | 2.1794 | 2.1689 | 2.1794 | 2.1689 | 2.1794 | 2.1689 | C3 | 1.5458 | 2.5304 | | 2.5116 | 2.5116 | 1.5615 | 2.8224 | 3.0512 | 2.1820 | 3.4846 | 1.0952 | 1.0965 | 3.4642 | 2.6602 | 2.8532 | 3.4582 | 2.1977 | 2.1985 | 3.8881 | 2.9900 | 3.6352 | 3.9384 | C4 | 1.5458 | 2.5304 | 2.5116 | | 2.5116 | 2.8224 | 3.0512 | 1.5615 | 2.1820 | 3.4846 | 2.8532 | 3.4582 | 1.0952 | 1.0965 | 3.4642 | 2.6602 | 3.8881 | 2.9900 | 3.6352 | 3.9384 | 2.1977 | 2.1985 | C5 | 1.5458 | 2.5304 | 2.5116 | 2.5116 | | 3.0512 | 1.5615 | 2.8224 | 2.1820 | 3.4846 | 3.4642 | 2.6602 | 2.8532 | 3.4582 | 1.0952 | 1.0965 | 3.6352 | 3.9384 | 2.1977 | 2.1985 | 3.8881 | 2.9900 | C6 | 2.5304 | 1.5458 | 1.5615 | 2.8224 | 3.0512 | | 2.5116 | 2.5116 | 3.4846 | 2.1820 | 2.1977 | 2.1985 | 3.8881 | 2.9900 | 3.6352 | 3.9384 | 1.0952 | 1.0965 | 3.4642 | 2.6602 | 2.8532 | 3.4582 | C7 | 2.5304 | 1.5458 | 2.8224 | 3.0512 | 1.5615 | 2.5116 | | 2.5116 | 3.4846 | 2.1820 | 3.8881 | 2.9900 | 3.6352 | 3.9384 | 2.1977 | 2.1985 | 2.8532 | 3.4582 | 1.0952 | 1.0965 | 3.4642 | 2.6602 | C8 | 2.5304 | 1.5458 | 3.0512 | 1.5615 | 2.8224 | 2.5116 | 2.5116 | | 3.4846 | 2.1820 | 3.6352 | 3.9384 | 2.1977 | 2.1985 | 3.8881 | 2.9900 | 3.4642 | 2.6602 | 2.8532 | 3.4582 | 1.0952 | 1.0965 | H9 | 1.0949 | 3.7041 | 2.1820 | 2.1820 | 2.1820 | 3.4846 | 3.4846 | 3.4846 | | 4.7990 | 2.4497 | 2.5716 | 2.4497 | 2.5716 | 2.4497 | 2.5716 | 4.2771 | 4.0027 | 4.2771 | 4.0027 | 4.2771 | 4.0027 | H10 | 3.7041 | 1.0949 | 3.4846 | 3.4846 | 3.4846 | 2.1820 | 2.1820 | 2.1820 | 4.7990 | | 4.2771 | 4.0027 | 4.2771 | 4.0027 | 4.2771 | 4.0027 | 2.4497 | 2.5716 | 2.4497 | 2.5716 | 2.4497 | 2.5716 | H11 | 2.1794 | 3.3813 | 1.0952 | 2.8532 | 3.4642 | 2.1977 | 3.8881 | 3.6352 | 2.4497 | 4.2771 | | 1.7708 | 3.7746 | 2.5714 | 3.7746 | 4.3090 | 2.8088 | 2.3492 | 4.9336 | 4.0709 | 3.9939 | 4.6141 | H12 | 2.1689 | 3.1335 | 1.0965 | 3.4582 | 2.6602 | 2.1985 | 2.9900 | 3.9384 | 2.5716 | 4.0027 | 1.7708 | | 4.3090 | 3.7143 | 2.5714 | 3.7143 | 2.3492 | 3.0145 | 4.0709 | 2.7974 | 4.6141 | 4.7127 | H13 | 2.1794 | 3.3813 | 3.4642 | 1.0952 | 2.8532 | 3.8881 | 3.6352 | 2.1977 | 2.4497 | 4.2771 | 3.7746 | 4.3090 | | 1.7708 | 3.7746 | 2.5714 | 4.9336 | 4.0709 | 3.9939 | 4.6141 | 2.8088 | 2.3492 | H14 | 2.1689 | 3.1335 | 2.6602 | 1.0965 | 3.4582 | 2.9900 | 3.9384 | 2.1985 | 2.5716 | 4.0027 | 2.5714 | 3.7143 | 1.7708 | | 4.3090 | 3.7143 | 4.0709 | 2.7974 | 4.6141 | 4.7127 | 2.3492 | 3.0145 | H15 | 2.1794 | 3.3813 | 2.8532 | 3.4642 | 1.0952 | 3.6352 | 2.1977 | 3.8881 | 2.4497 | 4.2771 | 3.7746 | 2.5714 | 3.7746 | 4.3090 | | 1.7708 | 3.9939 | 4.6141 | 2.8088 | 2.3492 | 4.9336 | 4.0709 | H16 | 2.1689 | 3.1335 | 3.4582 | 2.6602 | 1.0965 | 3.9384 | 2.1985 | 2.9900 | 2.5716 | 4.0027 | 4.3090 | 3.7143 | 2.5714 | 3.7143 | 1.7708 | | 4.6141 | 4.7127 | 2.3492 | 3.0145 | 4.0709 | 2.7974 | H17 | 3.3813 | 2.1794 | 2.1977 | 3.8881 | 3.6352 | 1.0952 | 2.8532 | 3.4642 | 4.2771 | 2.4497 | 2.8088 | 2.3492 | 4.9336 | 4.0709 | 3.9939 | 4.6141 | | 1.7708 | 3.7746 | 2.5714 | 3.7746 | 4.3090 | H18 | 3.1335 | 2.1689 | 2.1985 | 2.9900 | 3.9384 | 1.0965 | 3.4582 | 2.6602 | 4.0027 | 2.5716 | 2.3492 | 3.0145 | 4.0709 | 2.7974 | 4.6141 | 4.7127 | 1.7708 | | 4.3090 | 3.7143 | 2.5714 | 3.7143 | H19 | 3.3813 | 2.1794 | 3.8881 | 3.6352 | 2.1977 | 3.4642 | 1.0952 | 2.8532 | 4.2771 | 2.4497 | 4.9336 | 4.0709 | 3.9939 | 4.6141 | 2.8088 | 2.3492 | 3.7746 | 4.3090 | | 1.7708 | 3.7746 | 2.5714 | H20 | 3.1335 | 2.1689 | 2.9900 | 3.9384 | 2.1985 | 2.6602 | 1.0965 | 3.4582 | 4.0027 | 2.5716 | 4.0709 | 2.7974 | 4.6141 | 4.7127 | 2.3492 | 3.0145 | 2.5714 | 3.7143 | 1.7708 | | 4.3090 | 3.7143 | H21 | 3.3813 | 2.1794 | 3.6352 | 2.1977 | 3.8881 | 2.8532 | 3.4642 | 1.0952 | 4.2771 | 2.4497 | 3.9939 | 4.6141 | 2.8088 | 2.3492 | 4.9336 | 4.0709 | 3.7746 | 2.5714 | 3.7746 | 4.3090 | | 1.7708 | H22 | 3.1335 | 2.1689 | 3.9384 | 2.1985 | 2.9900 | 3.4582 | 2.6602 | 1.0965 | 4.0027 | 2.5716 | 4.6141 | 4.7127 | 2.3492 | 3.0145 | 4.0709 | 2.7974 | 4.3090 | 3.7143 | 2.5714 | 3.7143 | 1.7708 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
C6 |
109.044 |
|
C1 |
C3 |
H11 |
110.050 |
C1 |
C3 |
H12 |
109.152 |
|
C1 |
C4 |
C8 |
109.044 |
C1 |
C4 |
H13 |
110.050 |
|
C1 |
C4 |
H14 |
109.152 |
C1 |
C5 |
C7 |
109.044 |
|
C1 |
C5 |
H15 |
110.050 |
C1 |
C5 |
H17 |
68.218 |
|
C2 |
C6 |
C3 |
109.044 |
C2 |
C6 |
H17 |
110.050 |
|
C2 |
C6 |
H18 |
109.152 |
C2 |
C7 |
C5 |
109.044 |
|
C2 |
C7 |
H19 |
110.050 |
C2 |
C7 |
H20 |
109.152 |
|
C2 |
C8 |
C4 |
109.044 |
C2 |
C8 |
H21 |
110.050 |
|
C2 |
C8 |
H22 |
109.152 |
C3 |
C1 |
C4 |
108.661 |
|
C3 |
C1 |
C5 |
108.661 |
C3 |
C1 |
H9 |
110.269 |
|
C3 |
C6 |
H17 |
110.399 |
C3 |
C6 |
H18 |
110.385 |
|
C4 |
C1 |
C5 |
108.661 |
C4 |
C1 |
H9 |
110.269 |
|
C4 |
C8 |
H21 |
110.399 |
C4 |
C8 |
H22 |
110.385 |
|
C5 |
C1 |
H9 |
110.269 |
C5 |
C7 |
H19 |
110.399 |
|
C5 |
C7 |
H20 |
110.385 |
C6 |
C2 |
C7 |
108.661 |
|
C6 |
C2 |
C8 |
108.661 |
C6 |
C2 |
H10 |
110.269 |
|
C6 |
C3 |
H11 |
110.399 |
C6 |
C3 |
H12 |
110.385 |
|
C7 |
C2 |
C8 |
108.661 |
C7 |
C2 |
H10 |
110.269 |
|
C7 |
C5 |
H15 |
110.399 |
C7 |
C5 |
H16 |
110.385 |
|
C8 |
C2 |
H10 |
110.269 |
C8 |
C4 |
H13 |
110.399 |
|
C8 |
C4 |
H14 |
110.385 |
H11 |
C3 |
H12 |
107.794 |
|
H13 |
C4 |
H14 |
107.794 |
H15 |
C5 |
H16 |
107.794 |
|
H17 |
C6 |
H18 |
107.794 |
H19 |
C7 |
H20 |
107.794 |
|
H21 |
C8 |
H22 |
107.794 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.284 |
|
|
|
2 |
C |
-0.284 |
|
|
|
3 |
C |
-0.360 |
|
|
|
4 |
C |
-0.360 |
|
|
|
5 |
C |
-0.360 |
|
|
|
6 |
C |
-0.360 |
|
|
|
7 |
C |
-0.360 |
|
|
|
8 |
C |
-0.360 |
|
|
|
9 |
H |
0.197 |
|
|
|
10 |
H |
0.197 |
|
|
|
11 |
H |
0.196 |
|
|
|
12 |
H |
0.192 |
|
|
|
13 |
H |
0.196 |
|
|
|
14 |
H |
0.192 |
|
|
|
15 |
H |
0.196 |
|
|
|
16 |
H |
0.192 |
|
|
|
17 |
H |
0.196 |
|
|
|
18 |
H |
0.192 |
|
|
|
19 |
H |
0.196 |
|
|
|
20 |
H |
0.192 |
|
|
|
21 |
H |
0.196 |
|
|
|
22 |
H |
0.192 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.787 |
0.000 |
0.000 |
y |
0.000 |
-51.787 |
0.000 |
z |
0.000 |
0.000 |
-51.796 |
|
Traceless |
| x | y | z |
x |
0.004 |
0.000 |
0.000 |
y |
0.000 |
0.004 |
0.000 |
z |
0.000 |
0.000 |
-0.008 |
|
Polar |
3z2-r2 | -0.016 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.711 |
0.000 |
0.000 |
y |
0.000 |
10.714 |
0.000 |
z |
0.000 |
0.000 |
10.742 |
<r2> (average value of r
2) Å
2
<r2> |
232.972 |
(<r2>)1/2 |
15.263 |