Jump to
S1C2
Energy calculated at B3PW91/3-21G
| hartrees |
Energy at 0K | -250.449463 |
Energy at 298.15K | -250.463785 |
Nuclear repulsion energy | 258.059021 |
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 B3PW91/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3459 |
3324 |
1.44 |
|
|
|
2 |
A' |
3122 |
3001 |
60.13 |
|
|
|
3 |
A' |
3095 |
2975 |
9.19 |
|
|
|
4 |
A' |
3091 |
2971 |
44.82 |
|
|
|
5 |
A' |
3061 |
2942 |
10.54 |
|
|
|
6 |
A' |
3040 |
2922 |
22.89 |
|
|
|
7 |
A' |
2922 |
2809 |
133.49 |
|
|
|
8 |
A' |
1549 |
1489 |
7.26 |
|
|
|
9 |
A' |
1534 |
1474 |
7.03 |
|
|
|
10 |
A' |
1528 |
1469 |
13.38 |
|
|
|
11 |
A' |
1439 |
1383 |
0.35 |
|
|
|
12 |
A' |
1400 |
1346 |
2.11 |
|
|
|
13 |
A' |
1333 |
1281 |
0.22 |
|
|
|
14 |
A' |
1323 |
1271 |
1.95 |
|
|
|
15 |
A' |
1172 |
1127 |
1.53 |
|
|
|
16 |
A' |
1079 |
1037 |
9.55 |
|
|
|
17 |
A' |
1061 |
1020 |
2.15 |
|
|
|
18 |
A' |
915 |
880 |
3.68 |
|
|
|
19 |
A' |
879 |
845 |
3.23 |
|
|
|
20 |
A' |
825 |
793 |
0.99 |
|
|
|
21 |
A' |
696 |
669 |
100.06 |
|
|
|
22 |
A' |
532 |
511 |
36.83 |
|
|
|
23 |
A' |
432 |
416 |
14.53 |
|
|
|
24 |
A' |
388 |
373 |
4.13 |
|
|
|
25 |
A' |
240 |
231 |
1.33 |
|
|
|
26 |
A" |
3115 |
2994 |
8.06 |
|
|
|
27 |
A" |
3091 |
2971 |
68.77 |
|
|
|
28 |
A" |
3061 |
2942 |
25.83 |
|
|
|
29 |
A" |
2916 |
2802 |
26.46 |
|
|
|
30 |
A" |
1539 |
1479 |
0.04 |
|
|
|
31 |
A" |
1518 |
1459 |
1.70 |
|
|
|
32 |
A" |
1511 |
1452 |
5.82 |
|
|
|
33 |
A" |
1398 |
1344 |
0.22 |
|
|
|
34 |
A" |
1396 |
1342 |
0.23 |
|
|
|
35 |
A" |
1368 |
1315 |
25.20 |
|
|
|
36 |
A" |
1327 |
1275 |
1.31 |
|
|
|
37 |
A" |
1212 |
1165 |
0.04 |
|
|
|
38 |
A" |
1199 |
1152 |
12.51 |
|
|
|
39 |
A" |
1125 |
1081 |
21.12 |
|
|
|
40 |
A" |
1080 |
1038 |
1.44 |
|
|
|
41 |
A" |
1004 |
965 |
0.74 |
|
|
|
42 |
A" |
883 |
848 |
0.80 |
|
|
|
43 |
A" |
830 |
798 |
0.08 |
|
|
|
44 |
A" |
449 |
432 |
1.07 |
|
|
|
45 |
A" |
246 |
236 |
0.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 35189.3 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 33824.0 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 B3PW91/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.669 |
1.314 |
0.000 |
H2 |
0.637 |
2.411 |
0.000 |
H3 |
1.727 |
1.010 |
0.000 |
C4 |
-0.015 |
0.755 |
1.263 |
C5 |
-0.015 |
0.755 |
-1.263 |
C6 |
-0.015 |
-0.781 |
-1.222 |
C7 |
-0.015 |
-0.781 |
1.222 |
N8 |
-0.717 |
-1.219 |
0.000 |
H9 |
-0.879 |
-2.230 |
0.000 |
H10 |
0.500 |
1.105 |
2.167 |
H11 |
0.500 |
1.105 |
-2.167 |
H12 |
-1.057 |
1.095 |
1.295 |
H13 |
-1.057 |
1.095 |
-1.295 |
H14 |
1.037 |
-1.133 |
-1.263 |
H15 |
1.037 |
-1.133 |
1.263 |
H16 |
-0.545 |
-1.183 |
-2.093 |
H17 |
-0.545 |
-1.183 |
2.093 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
C1 | | 1.0977 | 1.1006 | 1.5410 | 1.5410 | 2.5195 | 2.5195 | 2.8872 | 3.8667 | 2.1837 | 2.1837 | 2.1690 | 2.1690 | 2.7782 | 2.7782 | 3.4768 | 3.4768 |
H2 | 1.0977 | | 1.7751 | 2.1821 | 2.1821 | 3.4793 | 3.4793 | 3.8743 | 4.8819 | 2.5339 | 2.5339 | 2.5058 | 2.5058 | 3.7837 | 3.7837 | 4.3236 | 4.3236 | H3 | 1.1006 | 1.7751 | | 2.1662 | 2.1662 | 2.7806 | 2.7806 | 3.3076 | 4.1571 | 2.4920 | 2.4920 | 3.0715 | 3.0715 | 2.5813 | 2.5813 | 3.7882 | 3.7882 | C4 | 1.5410 | 2.1821 | 2.1662 | | 2.5258 | 2.9212 | 1.5365 | 2.4464 | 3.3541 | 1.0978 | 3.4860 | 1.0969 | 2.7829 | 3.3245 | 2.1614 | 3.9114 | 2.1738 | C5 | 1.5410 | 2.1821 | 2.1662 | 2.5258 | | 1.5365 | 2.9212 | 2.4464 | 3.3541 | 3.4860 | 1.0978 | 2.7829 | 1.0969 | 2.1614 | 3.3245 | 2.1738 | 3.9114 | C6 | 2.5195 | 3.4793 | 2.7806 | 2.9212 | 1.5365 | | 2.4438 | 1.4760 | 2.0829 | 3.9124 | 2.1714 | 3.3076 | 2.1473 | 1.1098 | 2.7213 | 1.0964 | 3.3812 | C7 | 2.5195 | 3.4793 | 2.7806 | 1.5365 | 2.9212 | 2.4438 | | 1.4760 | 2.0829 | 2.1714 | 3.9124 | 2.1473 | 3.3076 | 2.7213 | 1.1098 | 3.3812 | 1.0964 | N8 | 2.8872 | 3.8743 | 3.3076 | 2.4464 | 2.4464 | 1.4760 | 1.4760 | | 1.0236 | 3.4028 | 3.4028 | 2.6733 | 2.6733 | 2.1634 | 2.1634 | 2.1005 | 2.1005 | H9 | 3.8667 | 4.8819 | 4.1571 | 3.3541 | 3.3541 | 2.0829 | 2.0829 | 1.0236 | | 4.2092 | 4.2092 | 3.5724 | 3.5724 | 2.5431 | 2.5431 | 2.3641 | 2.3641 | H10 | 2.1837 | 2.5339 | 2.4920 | 1.0978 | 3.4860 | 3.9124 | 2.1714 | 3.4028 | 4.2092 | | 4.3342 | 1.7849 | 3.7962 | 4.1309 | 2.4728 | 4.9473 | 2.5163 | H11 | 2.1837 | 2.5339 | 2.4920 | 3.4860 | 1.0978 | 2.1714 | 3.9124 | 3.4028 | 4.2092 | 4.3342 | | 3.7962 | 1.7849 | 2.4728 | 4.1309 | 2.5163 | 4.9473 | H12 | 2.1690 | 2.5058 | 3.0715 | 1.0969 | 2.7829 | 3.3076 | 2.1473 | 2.6733 | 3.5724 | 1.7849 | 3.7962 | | 2.5899 | 3.9867 | 3.0579 | 4.1144 | 2.4670 | H13 | 2.1690 | 2.5058 | 3.0715 | 2.7829 | 1.0969 | 2.1473 | 3.3076 | 2.6733 | 3.5724 | 3.7962 | 1.7849 | 2.5899 | | 3.0579 | 3.9867 | 2.4670 | 4.1144 | H14 | 2.7782 | 3.7837 | 2.5813 | 3.3245 | 2.1614 | 1.1098 | 2.7213 | 2.1634 | 2.5431 | 4.1309 | 2.4728 | 3.9867 | 3.0579 | | 2.5263 | 1.7875 | 3.7110 | H15 | 2.7782 | 3.7837 | 2.5813 | 2.1614 | 3.3245 | 2.7213 | 1.1098 | 2.1634 | 2.5431 | 2.4728 | 4.1309 | 3.0579 | 3.9867 | 2.5263 | | 3.7110 | 1.7875 | H16 | 3.4768 | 4.3236 | 3.7882 | 3.9114 | 2.1738 | 1.0964 | 3.3812 | 2.1005 | 2.3641 | 4.9473 | 2.5163 | 4.1144 | 2.4670 | 1.7875 | 3.7110 | | 4.1863 | H17 | 3.4768 | 4.3236 | 3.7882 | 2.1738 | 3.9114 | 3.3812 | 1.0964 | 2.1005 | 2.3641 | 2.5163 | 4.9473 | 2.4670 | 4.1144 | 3.7110 | 1.7875 | 4.1863 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C4 |
C7 |
109.910 |
|
C1 |
C4 |
H10 |
110.569 |
C1 |
C4 |
H12 |
109.469 |
|
C1 |
C5 |
C6 |
109.910 |
C1 |
C5 |
H11 |
110.569 |
|
C1 |
C5 |
H13 |
109.469 |
H2 |
C1 |
H3 |
107.707 |
|
H2 |
C1 |
C4 |
110.456 |
H2 |
C1 |
C5 |
110.456 |
|
H3 |
C1 |
C4 |
109.044 |
H3 |
C1 |
C5 |
109.044 |
|
C4 |
C1 |
C5 |
110.078 |
C4 |
C7 |
N8 |
108.587 |
|
C4 |
C7 |
H15 |
108.443 |
C4 |
C7 |
H17 |
110.185 |
|
C5 |
C6 |
N8 |
108.587 |
C5 |
C6 |
H14 |
108.443 |
|
C5 |
C6 |
H16 |
110.185 |
C6 |
C5 |
H11 |
109.913 |
|
C6 |
C5 |
H13 |
108.095 |
C6 |
N8 |
C7 |
111.757 |
|
C6 |
N8 |
H9 |
111.596 |
C7 |
C4 |
H10 |
109.913 |
|
C7 |
C4 |
H12 |
108.095 |
C7 |
N8 |
H9 |
111.596 |
|
N8 |
C6 |
H14 |
112.807 |
N8 |
C6 |
H16 |
108.584 |
|
N8 |
C7 |
H15 |
112.807 |
N8 |
C7 |
H17 |
108.584 |
|
H10 |
C4 |
H12 |
108.838 |
H11 |
C5 |
H13 |
108.838 |
|
H14 |
C6 |
H16 |
108.228 |
H15 |
C7 |
H17 |
108.228 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.422 |
|
|
|
2 |
H |
0.211 |
|
|
|
3 |
H |
0.203 |
|
|
|
4 |
C |
-0.406 |
|
|
|
5 |
C |
-0.406 |
|
|
|
6 |
C |
-0.260 |
|
|
|
7 |
C |
-0.260 |
|
|
|
8 |
N |
-0.579 |
|
|
|
9 |
H |
0.284 |
|
|
|
10 |
H |
0.202 |
|
|
|
11 |
H |
0.202 |
|
|
|
12 |
H |
0.223 |
|
|
|
13 |
H |
0.223 |
|
|
|
14 |
H |
0.176 |
|
|
|
15 |
H |
0.176 |
|
|
|
16 |
H |
0.216 |
|
|
|
17 |
H |
0.216 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.684 |
-0.643 |
0.000 |
0.939 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.880 |
0.220 |
0.000 |
y |
0.220 |
-35.893 |
0.000 |
z |
0.000 |
0.000 |
-37.422 |
|
Traceless |
| x | y | z |
x |
-4.222 |
0.220 |
0.000 |
y |
0.220 |
3.257 |
0.000 |
z |
0.000 |
0.000 |
0.964 |
|
Polar |
3z2-r2 | 1.929 |
x2-y2 | -4.986 |
xy | 0.220 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.376 |
0.382 |
0.000 |
y |
0.382 |
8.298 |
0.000 |
z |
0.000 |
0.000 |
8.767 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |
Jump to
S1C1
Energy calculated at B3PW91/3-21G
| hartrees |
Energy at 0K | -250.449849 |
Energy at 298.15K | -250.464119 |
Nuclear repulsion energy | 257.342457 |
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 B3PW91/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3424 |
3291 |
2.23 |
|
|
|
2 |
A' |
3107 |
2986 |
76.19 |
|
|
|
3 |
A' |
3096 |
2976 |
23.75 |
|
|
|
4 |
A' |
3089 |
2969 |
30.15 |
|
|
|
5 |
A' |
3047 |
2928 |
38.66 |
|
|
|
6 |
A' |
3041 |
2923 |
20.59 |
|
|
|
7 |
A' |
3039 |
2921 |
16.99 |
|
|
|
8 |
A' |
1543 |
1483 |
7.64 |
|
|
|
9 |
A' |
1531 |
1472 |
14.48 |
|
|
|
10 |
A' |
1523 |
1464 |
6.86 |
|
|
|
11 |
A' |
1414 |
1359 |
0.63 |
|
|
|
12 |
A' |
1398 |
1344 |
0.64 |
|
|
|
13 |
A' |
1353 |
1300 |
0.07 |
|
|
|
14 |
A' |
1307 |
1256 |
4.62 |
|
|
|
15 |
A' |
1197 |
1150 |
2.65 |
|
|
|
16 |
A' |
1062 |
1020 |
2.41 |
|
|
|
17 |
A' |
1016 |
977 |
3.81 |
|
|
|
18 |
A' |
927 |
891 |
15.73 |
|
|
|
19 |
A' |
862 |
828 |
14.10 |
|
|
|
20 |
A' |
819 |
787 |
5.88 |
|
|
|
21 |
A' |
688 |
661 |
157.12 |
|
|
|
22 |
A' |
542 |
521 |
1.99 |
|
|
|
23 |
A' |
433 |
416 |
2.93 |
|
|
|
24 |
A' |
383 |
369 |
8.41 |
|
|
|
25 |
A' |
238 |
229 |
6.48 |
|
|
|
26 |
A" |
3103 |
2982 |
15.21 |
|
|
|
27 |
A" |
3089 |
2969 |
65.85 |
|
|
|
28 |
A" |
3043 |
2925 |
7.73 |
|
|
|
29 |
A" |
3039 |
2921 |
33.93 |
|
|
|
30 |
A" |
1530 |
1470 |
0.77 |
|
|
|
31 |
A" |
1522 |
1463 |
10.06 |
|
|
|
32 |
A" |
1505 |
1446 |
4.72 |
|
|
|
33 |
A" |
1398 |
1344 |
0.20 |
|
|
|
34 |
A" |
1388 |
1334 |
0.21 |
|
|
|
35 |
A" |
1383 |
1330 |
2.54 |
|
|
|
36 |
A" |
1335 |
1283 |
0.41 |
|
|
|
37 |
A" |
1231 |
1183 |
10.58 |
|
|
|
38 |
A" |
1160 |
1115 |
0.86 |
|
|
|
39 |
A" |
1103 |
1060 |
19.36 |
|
|
|
40 |
A" |
1083 |
1041 |
2.25 |
|
|
|
41 |
A" |
963 |
926 |
7.93 |
|
|
|
42 |
A" |
871 |
838 |
0.56 |
|
|
|
43 |
A" |
812 |
781 |
0.00 |
|
|
|
44 |
A" |
453 |
435 |
1.37 |
|
|
|
45 |
A" |
233 |
224 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 35157.8 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 33793.6 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 B3PW91/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.669 |
1.313 |
0.000 |
H2 |
0.637 |
2.410 |
0.000 |
H3 |
1.728 |
1.011 |
0.000 |
C4 |
-0.010 |
0.753 |
1.266 |
C5 |
-0.010 |
0.753 |
-1.266 |
C6 |
-0.010 |
-0.791 |
-1.224 |
C7 |
-0.010 |
-0.791 |
1.224 |
N8 |
-0.633 |
-1.344 |
0.000 |
H9 |
-1.643 |
-1.161 |
0.000 |
H10 |
0.508 |
1.106 |
2.169 |
H11 |
0.508 |
1.106 |
-2.169 |
H12 |
-1.048 |
1.112 |
1.312 |
H13 |
-1.048 |
1.112 |
-1.312 |
H14 |
1.029 |
-1.148 |
-1.250 |
H15 |
1.029 |
-1.148 |
1.250 |
H16 |
-0.528 |
-1.206 |
-2.096 |
H17 |
-0.528 |
-1.206 |
2.096 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
C1 | | 1.0977 | 1.1006 | 1.5420 | 1.5420 | 2.5262 | 2.5262 | 2.9583 | 3.3864 | 2.1845 | 2.1845 | 2.1706 | 2.1706 | 2.7829 | 2.7829 | 3.4887 | 3.4887 |
H2 | 1.0977 | | 1.7735 | 2.1834 | 2.1834 | 3.4868 | 3.4868 | 3.9625 | 4.2370 | 2.5339 | 2.5339 | 2.4993 | 2.4993 | 3.7910 | 3.7910 | 4.3388 | 4.3388 | H3 | 1.1006 | 1.7735 | | 2.1655 | 2.1655 | 2.7864 | 2.7864 | 3.3346 | 4.0105 | 2.4902 | 2.4902 | 3.0723 | 3.0723 | 2.5907 | 2.5907 | 3.7948 | 3.7948 | C4 | 1.5420 | 2.1834 | 2.1655 | | 2.5322 | 2.9292 | 1.5439 | 2.5271 | 2.8168 | 1.0985 | 3.4913 | 1.1000 | 2.8022 | 3.3197 | 2.1661 | 3.9252 | 2.1896 | C5 | 1.5420 | 2.1834 | 2.1655 | 2.5322 | | 1.5439 | 2.9292 | 2.5271 | 2.8168 | 3.4913 | 1.0985 | 2.8022 | 1.1000 | 2.1661 | 3.3197 | 2.1896 | 3.9252 | C6 | 2.5262 | 3.4868 | 2.7864 | 2.9292 | 1.5439 | | 2.4472 | 1.4803 | 2.0742 | 3.9205 | 2.1809 | 3.3355 | 2.1693 | 1.0991 | 2.7063 | 1.0965 | 3.3851 | C7 | 2.5262 | 3.4868 | 2.7864 | 1.5439 | 2.9292 | 2.4472 | | 1.4803 | 2.0742 | 2.1809 | 3.9205 | 2.1693 | 3.3355 | 2.7063 | 1.0991 | 3.3851 | 1.0965 | N8 | 2.9583 | 3.9625 | 3.3346 | 2.5271 | 2.5271 | 1.4803 | 1.4803 | | 1.0267 | 3.4645 | 3.4645 | 2.8148 | 2.8148 | 2.0886 | 2.0886 | 2.1027 | 2.1027 | H9 | 3.3864 | 4.2370 | 4.0105 | 2.8168 | 2.8168 | 2.0742 | 2.0742 | 1.0267 | | 3.8036 | 3.8036 | 2.6909 | 2.6909 | 2.9502 | 2.9502 | 2.3740 | 2.3740 | H10 | 2.1845 | 2.5339 | 2.4902 | 1.0985 | 3.4913 | 3.9205 | 2.1809 | 3.4645 | 3.8036 | | 4.3372 | 1.7765 | 3.8122 | 4.1272 | 2.4889 | 4.9600 | 2.5344 | H11 | 2.1845 | 2.5339 | 2.4902 | 3.4913 | 1.0985 | 2.1809 | 3.9205 | 3.4645 | 3.8036 | 4.3372 | | 3.8122 | 1.7765 | 2.4889 | 4.1272 | 2.5344 | 4.9600 | H12 | 2.1706 | 2.4993 | 3.0723 | 1.1000 | 2.8022 | 3.3355 | 2.1693 | 2.8148 | 2.6909 | 1.7765 | 3.8122 | | 2.6231 | 3.9979 | 3.0704 | 4.1536 | 2.5017 | H13 | 2.1706 | 2.4993 | 3.0723 | 2.8022 | 1.1000 | 2.1693 | 3.3355 | 2.8148 | 2.6909 | 3.8122 | 1.7765 | 2.6231 | | 3.0704 | 3.9979 | 2.5017 | 4.1536 | H14 | 2.7829 | 3.7910 | 2.5907 | 3.3197 | 2.1661 | 1.0991 | 2.7063 | 2.0886 | 2.9502 | 4.1272 | 2.4889 | 3.9979 | 3.0704 | | 2.4991 | 1.7738 | 3.6907 | H15 | 2.7829 | 3.7910 | 2.5907 | 2.1661 | 3.3197 | 2.7063 | 1.0991 | 2.0886 | 2.9502 | 2.4889 | 4.1272 | 3.0704 | 3.9979 | 2.4991 | | 3.6907 | 1.7738 | H16 | 3.4887 | 4.3388 | 3.7948 | 3.9252 | 2.1896 | 1.0965 | 3.3851 | 2.1027 | 2.3740 | 4.9600 | 2.5344 | 4.1536 | 2.5017 | 1.7738 | 3.6907 | | 4.1913 | H17 | 3.4887 | 4.3388 | 3.7948 | 2.1896 | 3.9252 | 3.3851 | 1.0965 | 2.1027 | 2.3740 | 2.5344 | 4.9600 | 2.5017 | 4.1536 | 3.6907 | 1.7738 | 4.1913 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C4 |
C7 |
109.898 |
|
C1 |
C4 |
H10 |
110.519 |
C1 |
C4 |
H12 |
109.347 |
|
C1 |
C5 |
C6 |
109.898 |
C1 |
C5 |
H11 |
110.519 |
|
C1 |
C5 |
H13 |
109.347 |
H2 |
C1 |
H3 |
107.561 |
|
H2 |
C1 |
C4 |
110.490 |
H2 |
C1 |
C5 |
110.490 |
|
H3 |
C1 |
C4 |
108.920 |
H3 |
C1 |
C5 |
108.920 |
|
C4 |
C1 |
C5 |
110.387 |
C4 |
C7 |
N8 |
113.347 |
|
C4 |
C7 |
H15 |
108.920 |
C4 |
C7 |
H17 |
110.913 |
|
C5 |
C6 |
N8 |
113.347 |
C5 |
C6 |
H14 |
108.920 |
|
C5 |
C6 |
H16 |
110.913 |
C6 |
C5 |
H11 |
110.106 |
|
C6 |
C5 |
H13 |
109.118 |
C6 |
N8 |
C7 |
111.497 |
|
C6 |
N8 |
H9 |
110.350 |
C7 |
C4 |
H10 |
110.106 |
|
C7 |
C4 |
H12 |
109.118 |
C7 |
N8 |
H9 |
110.350 |
|
N8 |
C6 |
H14 |
107.216 |
N8 |
C6 |
H16 |
108.460 |
|
N8 |
C7 |
H15 |
107.216 |
N8 |
C7 |
H17 |
108.460 |
|
H10 |
C4 |
H12 |
107.809 |
H11 |
C5 |
H13 |
107.809 |
|
H14 |
C6 |
H16 |
107.777 |
H15 |
C7 |
H17 |
107.777 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.415 |
|
|
|
2 |
H |
0.212 |
|
|
|
3 |
H |
0.207 |
|
|
|
4 |
C |
-0.431 |
|
|
|
5 |
C |
-0.431 |
|
|
|
6 |
C |
-0.271 |
|
|
|
7 |
C |
-0.271 |
|
|
|
8 |
N |
-0.562 |
|
|
|
9 |
H |
0.276 |
|
|
|
10 |
H |
0.206 |
|
|
|
11 |
H |
0.206 |
|
|
|
12 |
H |
0.201 |
|
|
|
13 |
H |
0.201 |
|
|
|
14 |
H |
0.219 |
|
|
|
15 |
H |
0.219 |
|
|
|
16 |
H |
0.218 |
|
|
|
17 |
H |
0.218 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.290 |
1.201 |
0.000 |
1.235 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.505 |
-0.292 |
0.000 |
y |
-0.292 |
-43.491 |
0.000 |
z |
0.000 |
0.000 |
-37.370 |
|
Traceless |
| x | y | z |
x |
3.925 |
-0.292 |
0.000 |
y |
-0.292 |
-6.553 |
0.000 |
z |
0.000 |
0.000 |
2.628 |
|
Polar |
3z2-r2 | 5.256 |
x2-y2 | 6.986 |
xy | -0.292 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.698 |
0.272 |
0.000 |
y |
0.272 |
7.737 |
0.000 |
z |
0.000 |
0.000 |
8.790 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |