Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -552.205312 |
Energy at 298.15K | -552.212301 |
HF Energy | -551.589915 |
Nuclear repulsion energy | 183.861830 |
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' | 3203 | 3044 | 4.29 | 99.31 | 0.73 | 0.85 |
2 | A' | 3197 | 3038 | 7.50 | 95.14 | 0.73 | 0.84 |
3 | A' | 3082 | 2929 | 7.53 | 218.78 | 0.00 | 0.00 |
4 | A' | 1516 | 1441 | 28.05 | 1.59 | 0.70 | 0.82 |
5 | A' | 1490 | 1416 | 5.02 | 18.30 | 0.71 | 0.83 |
6 | A' | 1400 | 1331 | 19.59 | 2.76 | 0.08 | 0.15 |
7 | A' | 1125 | 1069 | 147.63 | 4.24 | 0.52 | 0.68 |
8 | A' | 1062 | 1009 | 19.33 | 2.55 | 0.51 | 0.68 |
9 | A' | 998 | 949 | 12.80 | 3.77 | 0.71 | 0.83 |
10 | A' | 694 | 660 | 12.15 | 27.17 | 0.12 | 0.21 |
11 | A' | 379 | 360 | 9.49 | 2.19 | 0.46 | 0.63 |
12 | A' | 301 | 286 | 0.41 | 2.51 | 0.74 | 0.85 |
13 | A' | 241 | 229 | 0.62 | 0.12 | 0.56 | 0.72 |
14 | A" | 3202 | 3043 | 1.36 | 39.35 | 0.75 | 0.86 |
15 | A" | 3194 | 3035 | 0.02 | 7.70 | 0.75 | 0.86 |
16 | A" | 3080 | 2927 | 4.56 | 0.14 | 0.75 | 0.86 |
17 | A" | 1494 | 1420 | 0.22 | 23.03 | 0.75 | 0.86 |
18 | A" | 1474 | 1401 | 13.28 | 2.20 | 0.75 | 0.86 |
19 | A" | 1376 | 1307 | 8.89 | 0.31 | 0.75 | 0.86 |
20 | A" | 963 | 915 | 7.97 | 3.43 | 0.75 | 0.86 |
21 | A" | 928 | 882 | 2.05 | 0.51 | 0.75 | 0.86 |
22 | A" | 717 | 682 | 22.21 | 16.43 | 0.75 | 0.86 |
23 | A" | 316 | 300 | 10.26 | 4.10 | 0.75 | 0.86 |
24 | A" | 166 | 157 | 0.00 | 0.24 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.23066 | 0.23065 | 0.13998 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.261 | 0.430 | 0.000 |
O2 | -1.100 | 1.068 | 0.000 |
C3 | 0.261 | -0.782 | 1.341 |
C4 | 0.261 | -0.782 | -1.341 |
H5 | 1.161 | -1.399 | 1.307 |
H6 | 1.161 | -1.399 | -1.307 |
H7 | 0.232 | -0.224 | 2.277 |
H8 | 0.232 | -0.224 | -2.277 |
H9 | -0.641 | -1.392 | 1.257 |
H10 | -0.641 | -1.392 | -1.257 |
S1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.5024 | 1.8073 | 1.8073 | 2.4209 | 2.4209 | 2.3689 | 2.3689 | 2.3898 | 2.3898 | O2 | 1.5024 | 2.6590 | 2.6590 | 3.5917 | 3.5917 | 2.9368 | 2.9368 | 2.7999 | 2.7999 | C3 | 1.8073 | 2.6590 | 2.6815 | 1.0916 | 2.8633 | 1.0901 | 3.6604 | 1.0917 | 2.8166 | C4 | 1.8073 | 2.6590 | 2.6815 | 2.8633 | 1.0916 | 3.6604 | 1.0901 | 2.8166 | 1.0917 | H5 | 2.4209 | 3.5917 | 1.0916 | 2.8633 | 2.6131 | 1.7845 | 3.8837 | 1.8027 | 3.1335 | H6 | 2.4209 | 3.5917 | 2.8633 | 1.0916 | 2.6131 | 3.8837 | 1.7845 | 3.1335 | 1.8027 | H7 | 2.3689 | 2.9368 | 1.0901 | 3.6604 | 1.7845 | 3.8837 | 4.5535 | 1.7791 | 3.8226 | H8 | 2.3689 | 2.9368 | 3.6604 | 1.0901 | 3.8837 | 1.7845 | 4.5535 | 3.8226 | 1.7791 | H9 | 2.3898 | 2.7999 | 1.0917 | 2.8166 | 1.8027 | 3.1335 | 1.7791 | 3.8226 | 2.5140 | H10 | 2.3898 | 2.7999 | 2.8166 | 1.0917 | 3.1335 | 1.8027 | 3.8226 | 1.7791 | 2.5140 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | H5 | 110.823 | S1 | C3 | H7 | 107.074 | |
S1 | C3 | H9 | 108.511 | S1 | C4 | H6 | 110.823 | |
S1 | C4 | H8 | 107.074 | S1 | C4 | H10 | 108.511 | |
O2 | S1 | C3 | 106.547 | O2 | S1 | C4 | 106.547 | |
C3 | S1 | C4 | 95.777 | H5 | C3 | H7 | 109.749 | |
H5 | C3 | H9 | 111.313 | H6 | C4 | H8 | 109.749 | |
H6 | C4 | H10 | 111.313 | H7 | C3 | H9 | 109.260 | |
H8 | C4 | H10 | 109.260 |
Electronic state