Jump to
S1C2
Energy calculated at M06-2X/cc-pVTZ
| hartrees |
Energy at 0K | -193.089172 |
Energy at 298.15K | -193.096378 |
HF Energy | -193.089172 |
Nuclear repulsion energy | 128.704705 |
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/cc-pVTZ
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 |
3121 |
2981 |
19.38 |
|
|
|
2 |
A1 |
3067 |
2929 |
0.61 |
|
|
|
3 |
A1 |
1551 |
1481 |
0.01 |
|
|
|
4 |
A1 |
1498 |
1430 |
3.58 |
|
|
|
5 |
A1 |
1391 |
1328 |
2.72 |
|
|
|
6 |
A1 |
1083 |
1034 |
12.22 |
|
|
|
7 |
A1 |
969 |
926 |
29.97 |
|
|
|
8 |
A1 |
811 |
775 |
4.97 |
|
|
|
9 |
A2 |
3108 |
2969 |
0.00 |
|
|
|
10 |
A2 |
1244 |
1188 |
0.00 |
|
|
|
11 |
A2 |
1178 |
1125 |
0.00 |
|
|
|
12 |
A2 |
832 |
794 |
0.00 |
|
|
|
13 |
B1 |
3178 |
3035 |
22.98 |
|
|
|
14 |
B1 |
3107 |
2967 |
58.87 |
|
|
|
15 |
B1 |
1211 |
1156 |
0.00 |
|
|
|
16 |
B1 |
1160 |
1108 |
3.58 |
|
|
|
17 |
B1 |
769 |
734 |
0.23 |
|
|
|
18 |
B1 |
36 |
34 |
3.76 |
|
|
|
19 |
B2 |
3059 |
2921 |
124.34 |
|
|
|
20 |
B2 |
1520 |
1452 |
1.02 |
|
|
|
21 |
B2 |
1324 |
1264 |
0.08 |
|
|
|
22 |
B2 |
1276 |
1219 |
9.77 |
|
|
|
23 |
B2 |
1095 |
1046 |
100.05 |
|
|
|
24 |
B2 |
961 |
918 |
2.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19273.4 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 18408.1 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/cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
1.065 |
C2 |
0.000 |
0.000 |
-1.073 |
C3 |
0.000 |
1.030 |
0.066 |
C4 |
0.000 |
-1.030 |
0.066 |
H5 |
0.887 |
0.000 |
-1.699 |
H6 |
-0.887 |
0.000 |
-1.699 |
H7 |
0.890 |
1.658 |
0.133 |
H8 |
-0.890 |
1.658 |
0.133 |
H9 |
-0.890 |
-1.658 |
0.133 |
H10 |
0.890 |
-1.658 |
0.133 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
O1 | | 2.1381 | 1.4351 | 1.4351 | 2.9029 | 2.9029 | 2.0998 | 2.0998 | 2.0998 | 2.0998 |
C2 | 2.1381 | | 1.5361 | 1.5361 | 1.0859 | 1.0859 | 2.2356 | 2.2356 | 2.2356 | 2.2356 | C3 | 1.4351 | 1.5361 | | 2.0608 | 2.2282 | 2.2282 | 1.0911 | 1.0911 | 2.8330 | 2.8330 | C4 | 1.4351 | 1.5361 | 2.0608 | | 2.2282 | 2.2282 | 2.8330 | 2.8330 | 1.0911 | 1.0911 | H5 | 2.9029 | 1.0859 | 2.2282 | 2.2282 | | 1.7749 | 2.4715 | 3.0442 | 3.0442 | 2.4715 | H6 | 2.9029 | 1.0859 | 2.2282 | 2.2282 | 1.7749 | | 3.0442 | 2.4715 | 2.4715 | 3.0442 | H7 | 2.0998 | 2.2356 | 1.0911 | 2.8330 | 2.4715 | 3.0442 | | 1.7795 | 3.7640 | 3.3168 | H8 | 2.0998 | 2.2356 | 1.0911 | 2.8330 | 3.0442 | 2.4715 | 1.7795 | | 3.3168 | 3.7640 | H9 | 2.0998 | 2.2356 | 2.8330 | 1.0911 | 3.0442 | 2.4715 | 3.7640 | 3.3168 | | 1.7795 | H10 | 2.0998 | 2.2356 | 2.8330 | 1.0911 | 2.4715 | 3.0442 | 3.3168 | 3.7640 | 1.7795 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C3 |
C2 |
91.980 |
|
O1 |
C3 |
H7 |
111.726 |
O1 |
C3 |
H8 |
111.726 |
|
O1 |
C4 |
C2 |
91.980 |
O1 |
C4 |
H9 |
111.726 |
|
O1 |
C4 |
H10 |
111.726 |
C2 |
C3 |
H7 |
115.591 |
|
C2 |
C3 |
H8 |
115.591 |
C2 |
C4 |
H9 |
115.591 |
|
C2 |
C4 |
H10 |
115.591 |
C3 |
O1 |
C4 |
91.782 |
|
C3 |
C2 |
C4 |
84.258 |
C3 |
C2 |
H5 |
115.304 |
|
C3 |
C2 |
H6 |
115.304 |
C4 |
C2 |
H5 |
115.304 |
|
C4 |
C2 |
H6 |
115.304 |
H5 |
C2 |
H6 |
109.615 |
|
H7 |
C3 |
H8 |
109.263 |
H9 |
C4 |
H10 |
109.263 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.310 |
|
|
|
2 |
C |
-0.307 |
|
|
|
3 |
C |
0.018 |
|
|
|
4 |
C |
0.018 |
|
|
|
5 |
H |
0.124 |
|
|
|
6 |
H |
0.124 |
|
|
|
7 |
H |
0.083 |
|
|
|
8 |
H |
0.083 |
|
|
|
9 |
H |
0.083 |
|
|
|
10 |
H |
0.083 |
|
|
|
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 |
-1.932 |
1.932 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.191 |
0.000 |
0.000 |
y |
0.000 |
-23.034 |
0.000 |
z |
0.000 |
0.000 |
-27.941 |
|
Traceless |
| x | y | z |
x |
1.297 |
0.000 |
0.000 |
y |
0.000 |
3.031 |
0.000 |
z |
0.000 |
0.000 |
-4.328 |
|
Polar |
3z2-r2 | -8.657 |
x2-y2 | -1.156 |
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 |
5.023 |
0.000 |
0.000 |
y |
0.000 |
6.143 |
0.000 |
z |
0.000 |
0.000 |
5.239 |
<r2> (average value of r
2) Å
2
<r2> |
66.012 |
(<r2>)1/2 |
8.125 |
Jump to
S1C1
Energy calculated at M06-2X/cc-pVTZ
| hartrees |
Energy at 0K | -193.089174 |
Energy at 298.15K | -193.096405 |
HF Energy | -193.089174 |
Nuclear repulsion energy | 128.752074 |
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/cc-pVTZ
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' |
3175 |
3032 |
22.23 |
|
|
|
2 |
A' |
3118 |
2978 |
20.36 |
|
|
|
3 |
A' |
3102 |
2963 |
50.25 |
|
|
|
4 |
A' |
3058 |
2921 |
8.56 |
|
|
|
5 |
A' |
1551 |
1481 |
0.05 |
|
|
|
6 |
A' |
1496 |
1429 |
3.51 |
|
|
|
7 |
A' |
1389 |
1326 |
2.63 |
|
|
|
8 |
A' |
1211 |
1157 |
0.08 |
|
|
|
9 |
A' |
1162 |
1110 |
3.87 |
|
|
|
10 |
A' |
1083 |
1035 |
12.25 |
|
|
|
11 |
A' |
968 |
925 |
28.94 |
|
|
|
12 |
A' |
830 |
793 |
5.24 |
|
|
|
13 |
A' |
746 |
712 |
0.76 |
|
|
|
14 |
A' |
51 |
49 |
3.90 |
|
|
|
15 |
A" |
3104 |
2964 |
4.83 |
|
|
|
16 |
A" |
3050 |
2913 |
115.46 |
|
|
|
17 |
A" |
1521 |
1453 |
1.18 |
|
|
|
18 |
A" |
1321 |
1262 |
0.07 |
|
|
|
19 |
A" |
1277 |
1220 |
8.74 |
|
|
|
20 |
A" |
1239 |
1183 |
1.33 |
|
|
|
21 |
A" |
1176 |
1123 |
0.05 |
|
|
|
22 |
A" |
1093 |
1044 |
98.55 |
|
|
|
23 |
A" |
961 |
918 |
2.43 |
|
|
|
24 |
A" |
828 |
791 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19255.0 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 18390.4 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/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.108 |
-1.059 |
0.000 |
C2 |
-0.029 |
1.073 |
0.000 |
C3 |
-0.029 |
-0.067 |
1.029 |
C4 |
-0.029 |
-0.067 |
-1.029 |
H5 |
0.875 |
1.676 |
0.000 |
H6 |
-0.901 |
1.720 |
0.000 |
H7 |
0.807 |
-0.091 |
1.728 |
H8 |
-0.965 |
-0.188 |
1.579 |
H9 |
0.807 |
-0.091 |
-1.728 |
H10 |
-0.965 |
-0.188 |
-1.579 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
O1 | | 2.1358 | 1.4352 | 1.4352 | 2.8399 | 2.9560 | 2.1009 | 2.0980 | 2.1009 | 2.0980 |
C2 | 2.1358 | | 1.5357 | 1.5357 | 1.0861 | 1.0858 | 2.2450 | 2.2265 | 2.2450 | 2.2265 | C3 | 1.4352 | 1.5357 | | 2.0577 | 2.2165 | 2.2390 | 1.0903 | 1.0921 | 2.8814 | 2.7733 | C4 | 1.4352 | 1.5357 | 2.0577 | | 2.2165 | 2.2390 | 2.8814 | 2.7733 | 1.0903 | 1.0921 | H5 | 2.8399 | 1.0861 | 2.2165 | 2.2165 | | 1.7758 | 2.4723 | 3.0573 | 2.4723 | 3.0573 | H6 | 2.9560 | 1.0858 | 2.2390 | 2.2390 | 1.7758 | | 3.0303 | 2.4772 | 3.0303 | 2.4772 | H7 | 2.1009 | 2.2450 | 1.0903 | 2.8814 | 2.4723 | 3.0303 | | 1.7805 | 3.4570 | 3.7534 | H8 | 2.0980 | 2.2265 | 1.0921 | 2.7733 | 3.0573 | 2.4772 | 1.7805 | | 3.7534 | 3.1582 | H9 | 2.1009 | 2.2450 | 2.8814 | 1.0903 | 2.4723 | 3.0303 | 3.4570 | 3.7534 | | 1.7805 | H10 | 2.0980 | 2.2265 | 2.7733 | 1.0921 | 3.0573 | 2.4772 | 3.7534 | 3.1582 | 1.7805 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C3 |
C2 |
91.863 |
|
O1 |
C3 |
H7 |
111.858 |
O1 |
C3 |
H8 |
111.508 |
|
O1 |
C4 |
C2 |
91.863 |
O1 |
C4 |
H9 |
111.858 |
|
O1 |
C4 |
H10 |
111.508 |
C2 |
C3 |
H7 |
116.473 |
|
C2 |
C3 |
H8 |
114.789 |
C2 |
C4 |
H9 |
116.473 |
|
C2 |
C4 |
H10 |
114.789 |
C3 |
O1 |
C4 |
91.592 |
|
C3 |
C2 |
C4 |
84.127 |
C3 |
C2 |
H5 |
114.336 |
|
C3 |
C2 |
H6 |
116.267 |
C4 |
C2 |
H5 |
114.336 |
|
C4 |
C2 |
H6 |
116.267 |
H5 |
C2 |
H6 |
109.693 |
|
H7 |
C3 |
H8 |
109.342 |
H9 |
C4 |
H10 |
109.342 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.309 |
|
|
|
2 |
C |
-0.303 |
|
|
|
3 |
C |
0.014 |
|
|
|
4 |
C |
0.014 |
|
|
|
5 |
H |
0.124 |
|
|
|
6 |
H |
0.124 |
|
|
|
7 |
H |
0.086 |
|
|
|
8 |
H |
0.082 |
|
|
|
9 |
H |
0.086 |
|
|
|
10 |
H |
0.082 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.221 |
1.916 |
0.000 |
1.929 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.244 |
0.358 |
0.000 |
y |
0.358 |
-27.903 |
0.000 |
z |
0.000 |
0.000 |
-23.021 |
|
Traceless |
| x | y | z |
x |
1.218 |
0.358 |
0.000 |
y |
0.358 |
-4.270 |
0.000 |
z |
0.000 |
0.000 |
3.052 |
|
Polar |
3z2-r2 | 6.104 |
x2-y2 | 3.659 |
xy | 0.358 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.035 |
-0.011 |
0.000 |
y |
-0.011 |
5.243 |
0.000 |
z |
0.000 |
0.000 |
6.152 |
<r2> (average value of r
2) Å
2
<r2> |
65.940 |
(<r2>)1/2 |
8.120 |