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 | -477.545867 |
Energy at 298.15K | |
HF Energy | -476.807027 |
Nuclear repulsion energy | 107.917793 |
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' | 3122 | 2995 | ||||
2 | A' | 3089 | 2963 | ||||
3 | A' | 3061 | 2936 | ||||
4 | A' | 2711 | 2600 | ||||
5 | A' | 1523 | 1460 | ||||
6 | A' | 1510 | 1448 | ||||
7 | A' | 1423 | 1365 | ||||
8 | A' | 1315 | 1261 | ||||
9 | A' | 1125 | 1079 | ||||
10 | A' | 1012 | 971 | ||||
11 | A' | 873 | 837 | ||||
12 | A' | 694 | 666 | ||||
13 | A' | 304 | 291 | ||||
14 | A" | 3132 | 3004 | ||||
15 | A" | 3109 | 2982 | ||||
16 | A" | 1514 | 1452 | ||||
17 | A" | 1283 | 1231 | ||||
18 | A" | 1057 | 1014 | ||||
19 | A" | 794 | 762 | ||||
20 | A" | 270 | 259 | ||||
21 | A" | 194 | 186 |
A | B | C |
---|---|---|
0.95805 | 0.18426 | 0.16397 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.511 | 0.674 | 0.000 |
C2 | 0.000 | 0.831 | 0.000 |
S3 | -0.754 | -0.829 | 0.000 |
H4 | 1.991 | 1.651 | 0.000 |
H5 | 1.842 | 0.129 | 0.881 |
H6 | 1.842 | 0.129 | -0.881 |
H7 | -0.326 | 1.371 | 0.883 |
H8 | -0.326 | 1.371 | -0.883 |
H9 | -2.027 | -0.427 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5193 | 2.7186 | 1.0879 | 1.0880 | 1.0880 | 2.1543 | 2.1543 | 3.7061 | C2 | 1.5193 | 1.8228 | 2.1536 | 2.1594 | 2.1594 | 1.0854 | 1.0854 | 2.3859 | S3 | 2.7186 | 1.8228 | 3.6993 | 2.9043 | 2.9043 | 2.4088 | 2.4088 | 1.3353 | H4 | 1.0879 | 2.1536 | 3.6993 | 1.7646 | 1.7646 | 2.4957 | 2.4957 | 4.5242 | H5 | 1.0880 | 2.1594 | 2.9043 | 1.7646 | 1.7630 | 2.4987 | 3.0590 | 4.0075 | H6 | 1.0880 | 2.1594 | 2.9043 | 1.7646 | 1.7630 | 3.0590 | 2.4987 | 4.0075 | H7 | 2.1543 | 1.0854 | 2.4088 | 2.4957 | 2.4987 | 3.0590 | 1.7661 | 2.6283 | H8 | 2.1543 | 1.0854 | 2.4088 | 2.4957 | 3.0590 | 2.4987 | 1.7661 | 2.6283 | H9 | 3.7061 | 2.3859 | 1.3353 | 4.5242 | 4.0075 | 4.0075 | 2.6283 | 2.6283 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 108.524 | C1 | C2 | H7 | 110.489 | |
C1 | C2 | H8 | 110.489 | C2 | C1 | H4 | 110.282 | |
C2 | C1 | H5 | 110.742 | C2 | C1 | H6 | 110.742 | |
C2 | S3 | H9 | 96.928 | S3 | C2 | H7 | 109.209 | |
S3 | C2 | H8 | 109.209 | H4 | C1 | H5 | 108.383 | |
H4 | C1 | H6 | 108.383 | H5 | C1 | H6 | 108.227 | |
H7 | C2 | H8 | 108.896 |