Jump to
S1C2
Energy calculated at B2PLYP=FULLultrafine/6-31+G**
| hartrees |
Energy at 0K | -477.767050 |
Energy at 298.15K | |
HF Energy | -477.619989 |
Nuclear repulsion energy | 107.176870 |
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 B2PLYP=FULLultrafine/6-31+G**
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' |
3160 |
3160 |
24.02 |
|
|
|
2 |
A' |
3104 |
3104 |
23.85 |
|
|
|
3 |
A' |
3081 |
3081 |
23.17 |
|
|
|
4 |
A' |
2745 |
2745 |
13.68 |
|
|
|
5 |
A' |
1531 |
1531 |
2.96 |
|
|
|
6 |
A' |
1518 |
1518 |
3.43 |
|
|
|
7 |
A' |
1444 |
1444 |
4.77 |
|
|
|
8 |
A' |
1337 |
1337 |
46.10 |
|
|
|
9 |
A' |
1132 |
1132 |
2.49 |
|
|
|
10 |
A' |
1012 |
1012 |
2.98 |
|
|
|
11 |
A' |
881 |
881 |
2.70 |
|
|
|
12 |
A' |
684 |
684 |
1.26 |
|
|
|
13 |
A' |
308 |
308 |
2.66 |
|
|
|
14 |
A" |
3173 |
3173 |
28.16 |
|
|
|
15 |
A" |
3151 |
3151 |
0.03 |
|
|
|
16 |
A" |
1520 |
1520 |
9.86 |
|
|
|
17 |
A" |
1288 |
1288 |
0.60 |
|
|
|
18 |
A" |
1068 |
1068 |
0.71 |
|
|
|
19 |
A" |
805 |
805 |
3.10 |
|
|
|
20 |
A" |
260 |
260 |
0.99 |
|
|
|
21 |
A" |
160 |
160 |
20.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16679.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16679.4 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 B2PLYP=FULLultrafine/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.519 |
0.696 |
0.000 |
C2 |
0.000 |
0.831 |
0.000 |
S3 |
-0.758 |
-0.842 |
0.000 |
H4 |
1.980 |
1.686 |
0.000 |
H5 |
1.867 |
0.160 |
0.884 |
H6 |
1.867 |
0.160 |
-0.884 |
H7 |
-0.332 |
1.374 |
0.885 |
H8 |
-0.332 |
1.374 |
-0.885 |
H9 |
-2.037 |
-0.443 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 | | 1.5246 | 2.7478 | 1.0919 | 1.0914 | 1.0914 | 2.1603 | 2.1603 | 3.7341 |
C2 | 1.5246 | | 1.8372 | 2.1569 | 2.1719 | 2.1719 | 1.0904 | 1.0904 | 2.4030 | S3 | 2.7478 | 1.8372 | | 3.7269 | 2.9454 | 2.9454 | 2.4247 | 2.4247 | 1.3405 | H4 | 1.0919 | 2.1569 | 3.7269 | | 1.7674 | 1.7674 | 2.4953 | 2.4953 | 4.5469 | H5 | 1.0914 | 2.1719 | 2.9454 | 1.7674 | | 1.7689 | 2.5114 | 3.0724 | 4.0482 | H6 | 1.0914 | 2.1719 | 2.9454 | 1.7674 | 1.7689 | | 3.0724 | 2.5114 | 4.0482 | H7 | 2.1603 | 1.0904 | 2.4247 | 2.4953 | 2.5114 | 3.0724 | | 1.7709 | 2.6450 | H8 | 2.1603 | 1.0904 | 2.4247 | 2.4953 | 3.0724 | 2.5114 | 1.7709 | | 2.6450 | H9 | 3.7341 | 2.4030 | 1.3405 | 4.5469 | 4.0482 | 4.0482 | 2.6450 | 2.6450 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
S3 |
109.291 |
|
C1 |
C2 |
H7 |
110.300 |
C1 |
C2 |
H8 |
110.300 |
|
C2 |
C1 |
H4 |
109.945 |
C2 |
C1 |
H5 |
111.166 |
|
C2 |
C1 |
H6 |
111.166 |
C2 |
S3 |
H9 |
97.023 |
|
S3 |
C2 |
H7 |
109.164 |
S3 |
C2 |
H8 |
109.164 |
|
H4 |
C1 |
H5 |
108.094 |
H4 |
C1 |
H6 |
108.094 |
|
H5 |
C1 |
H6 |
108.265 |
H7 |
C2 |
H8 |
108.596 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULLultrafine/6-31+G**
| hartrees |
Energy at 0K | -477.768142 |
Energy at 298.15K | |
HF Energy | -477.620778 |
Nuclear repulsion energy | 106.954357 |
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 B2PLYP=FULLultrafine/6-31+G**
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 |
3174 |
3174 |
27.59 |
11.78 |
0.75 |
0.86 |
2 |
A |
3155 |
3155 |
9.46 |
87.36 |
0.73 |
0.85 |
3 |
A |
3144 |
3144 |
22.19 |
107.29 |
0.68 |
0.81 |
4 |
A |
3106 |
3106 |
16.68 |
114.15 |
0.12 |
0.22 |
5 |
A |
3073 |
3073 |
27.44 |
148.44 |
0.04 |
0.07 |
6 |
A |
2739 |
2739 |
11.71 |
119.50 |
0.30 |
0.46 |
7 |
A |
1525 |
1525 |
3.15 |
6.38 |
0.75 |
0.85 |
8 |
A |
1519 |
1519 |
10.60 |
9.71 |
0.75 |
0.85 |
9 |
A |
1504 |
1504 |
1.67 |
11.68 |
0.69 |
0.82 |
10 |
A |
1441 |
1441 |
4.50 |
2.01 |
0.73 |
0.85 |
11 |
A |
1341 |
1341 |
24.29 |
1.45 |
0.44 |
0.61 |
12 |
A |
1301 |
1301 |
3.04 |
6.55 |
0.72 |
0.83 |
13 |
A |
1147 |
1147 |
12.07 |
5.86 |
0.64 |
0.78 |
14 |
A |
1086 |
1086 |
0.42 |
4.64 |
0.23 |
0.37 |
15 |
A |
1004 |
1004 |
6.47 |
6.78 |
0.75 |
0.86 |
16 |
A |
891 |
891 |
8.69 |
2.44 |
0.66 |
0.80 |
17 |
A |
755 |
755 |
1.92 |
2.25 |
0.35 |
0.52 |
18 |
A |
672 |
672 |
3.89 |
15.95 |
0.26 |
0.41 |
19 |
A |
334 |
334 |
2.19 |
1.16 |
0.24 |
0.39 |
20 |
A |
269 |
269 |
1.86 |
0.21 |
0.51 |
0.67 |
21 |
A |
229 |
229 |
19.70 |
0.70 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 16704.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16704.3 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 B2PLYP=FULLultrafine/6-31+G**
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.642 |
-0.351 |
-0.054 |
C2 |
0.499 |
0.646 |
0.091 |
S3 |
-1.168 |
-0.098 |
-0.078 |
H4 |
2.604 |
0.164 |
0.011 |
H5 |
1.612 |
-1.103 |
0.737 |
H6 |
1.589 |
-0.869 |
-1.013 |
H7 |
0.559 |
1.176 |
1.042 |
H8 |
0.540 |
1.396 |
-0.700 |
H9 |
-1.056 |
-0.956 |
0.947 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 | | 1.5235 | 2.8213 | 1.0934 | 1.0921 | 1.0906 | 2.1697 | 2.1644 | 2.9400 |
C2 | 1.5235 | | 1.8333 | 2.1606 | 2.1714 | 2.1682 | 1.0908 | 1.0913 | 2.3906 | S3 | 2.8213 | 1.8333 | | 3.7819 | 3.0662 | 3.0120 | 2.4207 | 2.3536 | 1.3412 | H4 | 1.0934 | 2.1606 | 3.7819 | | 1.7660 | 1.7730 | 2.5039 | 2.5061 | 3.9398 | H5 | 1.0921 | 2.1714 | 3.0662 | 1.7660 | | 1.7659 | 2.5291 | 3.0760 | 2.6796 | H6 | 1.0906 | 2.1682 | 3.0120 | 1.7730 | 1.7659 | | 3.0768 | 2.5157 | 3.2933 | H7 | 2.1697 | 1.0908 | 2.4207 | 2.5039 | 2.5291 | 3.0768 | | 1.7564 | 2.6757 | H8 | 2.1644 | 1.0913 | 2.3536 | 2.5061 | 3.0760 | 2.5157 | 1.7564 | | 3.2853 | H9 | 2.9400 | 2.3906 | 1.3412 | 3.9398 | 2.6796 | 3.2933 | 2.6757 | 3.2853 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
S3 |
114.064 |
|
C1 |
C2 |
H7 |
111.106 |
C1 |
C2 |
H8 |
110.653 |
|
C2 |
C1 |
H4 |
110.220 |
C2 |
C1 |
H5 |
111.160 |
|
C2 |
C1 |
H6 |
110.992 |
C2 |
S3 |
H9 |
96.483 |
|
S3 |
C2 |
H7 |
109.105 |
S3 |
C2 |
H8 |
104.290 |
|
H4 |
C1 |
H5 |
107.814 |
H4 |
C1 |
H6 |
108.542 |
|
H5 |
C1 |
H6 |
108.003 |
H7 |
C2 |
H8 |
107.207 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability