Jump to
S1C2
Energy calculated at MP2/STO-3G
| hartrees |
Energy at 0K | -151.612781 |
Energy at 298.15K | -151.617449 |
HF Energy | -151.485529 |
Nuclear repulsion energy | 72.926976 |
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 MP2/STO-3G
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' |
3860 |
3365 |
46.94 |
|
|
|
2 |
A' |
3464 |
3021 |
0.88 |
|
|
|
3 |
A' |
3327 |
2901 |
12.43 |
|
|
|
4 |
A' |
1730 |
1509 |
1.58 |
|
|
|
5 |
A' |
1679 |
1464 |
0.37 |
|
|
|
6 |
A' |
1624 |
1416 |
11.45 |
|
|
|
7 |
A' |
1404 |
1224 |
26.40 |
|
|
|
8 |
A' |
1196 |
1043 |
7.30 |
|
|
|
9 |
A' |
1105 |
963 |
0.70 |
|
|
|
10 |
A' |
647 |
564 |
4.63 |
|
|
|
11 |
A' |
387 |
337 |
8.98 |
|
|
|
12 |
A" |
3634 |
3169 |
1.55 |
|
|
|
13 |
A" |
3434 |
2994 |
15.62 |
|
|
|
14 |
A" |
1404 |
1224 |
2.25 |
|
|
|
15 |
A" |
1239 |
1080 |
2.02 |
|
|
|
16 |
A" |
871 |
759 |
0.72 |
|
|
|
17 |
A" |
343 |
299 |
65.39 |
|
|
|
18 |
A" |
134 |
117 |
1.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15741.7 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 13725.1 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 MP2/STO-3G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
-1.137 |
-0.381 |
0.000 |
C2 |
0.000 |
0.554 |
0.000 |
C3 |
1.304 |
-0.253 |
0.000 |
H4 |
-1.920 |
0.270 |
0.000 |
H5 |
-0.029 |
1.217 |
0.898 |
H6 |
-0.029 |
1.217 |
-0.898 |
H7 |
1.624 |
-0.733 |
-0.933 |
H8 |
1.624 |
-0.733 |
0.933 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
O1 | | 1.4722 | 2.4443 | 1.0177 | 2.1414 | 2.1414 | 2.9360 | 2.9360 |
C2 | 1.4722 | | 1.5336 | 1.9406 | 1.1161 | 1.1161 | 2.2731 | 2.2731 | C3 | 2.4443 | 1.5336 | | 3.2657 | 2.1777 | 2.1777 | 1.0973 | 1.0973 | H4 | 1.0177 | 1.9406 | 3.2657 | | 2.2972 | 2.2972 | 3.7995 | 3.7995 | H5 | 2.1414 | 1.1161 | 2.1777 | 2.2972 | | 1.7957 | 3.1445 | 2.5567 | H6 | 2.1414 | 1.1161 | 2.1777 | 2.2972 | 1.7957 | | 2.5567 | 3.1445 | H7 | 2.9360 | 2.2731 | 1.0973 | 3.7995 | 3.1445 | 2.5567 | | 1.8663 | H8 | 2.9360 | 2.2731 | 1.0973 | 3.7995 | 2.5567 | 3.1445 | 1.8663 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C3 |
108.803 |
|
O1 |
C2 |
H5 |
110.908 |
O1 |
C2 |
H6 |
110.908 |
|
C2 |
O1 |
H4 |
100.824 |
C2 |
C3 |
H7 |
118.596 |
|
C2 |
C3 |
H8 |
118.596 |
C3 |
C2 |
H5 |
109.539 |
|
C3 |
C2 |
H6 |
109.539 |
H5 |
C2 |
H6 |
107.120 |
|
H7 |
C3 |
H8 |
116.511 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/STO-3G
| hartrees |
Energy at 0K | -151.612720 |
Energy at 298.15K | -151.617430 |
HF Energy | -151.485592 |
Nuclear repulsion energy | 73.012572 |
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 MP2/STO-3G
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 |
3870 |
3374 |
44.91 |
|
|
|
2 |
A |
3635 |
3169 |
0.92 |
|
|
|
3 |
A |
3463 |
3019 |
0.86 |
|
|
|
4 |
A |
3398 |
2963 |
17.83 |
|
|
|
5 |
A |
3294 |
2872 |
12.20 |
|
|
|
6 |
A |
1731 |
1509 |
1.91 |
|
|
|
7 |
A |
1680 |
1464 |
1.76 |
|
|
|
8 |
A |
1615 |
1408 |
10.92 |
|
|
|
9 |
A |
1457 |
1270 |
24.55 |
|
|
|
10 |
A |
1330 |
1160 |
3.36 |
|
|
|
11 |
A |
1242 |
1083 |
0.56 |
|
|
|
12 |
A |
1167 |
1018 |
9.04 |
|
|
|
13 |
A |
1068 |
931 |
3.11 |
|
|
|
14 |
A |
958 |
835 |
2.39 |
|
|
|
15 |
A |
575 |
502 |
7.06 |
|
|
|
16 |
A |
414 |
361 |
3.81 |
|
|
|
17 |
A |
358 |
312 |
65.72 |
|
|
|
18 |
A |
155 |
135 |
2.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15704.2 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 13692.5 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 MP2/STO-3G
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
-1.129 |
-0.416 |
-0.057 |
C2 |
-0.031 |
0.537 |
0.034 |
C3 |
1.286 |
-0.252 |
-0.017 |
H4 |
-1.901 |
0.226 |
0.111 |
H5 |
-0.083 |
1.145 |
0.980 |
H6 |
-0.051 |
1.288 |
-0.801 |
H7 |
2.232 |
0.261 |
-0.227 |
H8 |
1.308 |
-1.304 |
0.292 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
O1 | | 1.4571 | 2.4217 | 1.0173 | 2.1466 | 2.1498 | 3.4328 | 2.6173 |
C2 | 1.4571 | | 1.5369 | 1.8971 | 1.1257 | 1.1231 | 2.2944 | 2.2912 | C3 | 2.4217 | 1.5369 | | 3.2255 | 2.1959 | 2.1854 | 1.0960 | 1.0962 | H4 | 1.0173 | 1.8971 | 3.2255 | | 2.2151 | 2.3204 | 4.1465 | 3.5593 | H5 | 2.1466 | 1.1257 | 2.1959 | 2.2151 | | 1.7870 | 2.7557 | 2.8993 | H6 | 2.1498 | 1.1231 | 2.1854 | 2.3204 | 1.7870 | | 2.5678 | 3.1240 | H7 | 3.4328 | 2.2944 | 1.0960 | 4.1465 | 2.7557 | 2.5678 | | 1.8900 | H8 | 2.6173 | 2.2912 | 1.0962 | 3.5593 | 2.8993 | 3.1240 | 1.8900 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C3 |
107.937 |
|
O1 |
C2 |
H5 |
111.781 |
O1 |
C2 |
H6 |
112.211 |
|
C2 |
O1 |
H4 |
98.558 |
C2 |
C3 |
H7 |
120.324 |
|
C2 |
C3 |
H8 |
120.018 |
C3 |
C2 |
H5 |
110.163 |
|
C3 |
C2 |
H6 |
109.499 |
H5 |
C2 |
H6 |
105.237 |
|
H7 |
C3 |
H8 |
119.117 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability