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 | -635.995670 |
Energy at 298.15K | |
HF Energy | -635.891281 |
Nuclear repulsion energy | 249.801412 |
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' | 3550 | 3550 | 0.56 | |||
2 | A' | 3390 | 3390 | 29.51 | |||
3 | A' | 3340 | 3340 | 16.59 | |||
4 | A' | 1840 | 1840 | 4.31 | |||
5 | A' | 1647 | 1647 | 3.42 | |||
6 | A' | 1431 | 1431 | 4.47 | |||
7 | A' | 1085 | 1085 | 47.73 | |||
8 | A' | 972 | 972 | 12.48 | |||
9 | A' | 859 | 859 | 36.82 | |||
10 | A' | 621 | 621 | 71.49 | |||
11 | A' | 522 | 522 | 87.04 | |||
12 | A' | 289 | 289 | 13.02 | |||
13 | A' | 249 | 249 | 5.07 | |||
14 | A' | 210 | 210 | 5.56 | |||
15 | A" | 3587 | 3587 | 20.15 | |||
16 | A" | 3554 | 3554 | 1.09 | |||
17 | A" | 1650 | 1650 | 2.83 | |||
18 | A" | 1121 | 1121 | 10.97 | |||
19 | A" | 1010 | 1010 | 32.63 | |||
20 | A" | 908 | 908 | 4.50 | |||
21 | A" | 271 | 271 | 10.37 | |||
22 | A" | 189 | 189 | 6.62 | |||
23 | A" | 109 | 109 | 35.13 | |||
24 | A" | 33 | 33 | 0.00 |
A | B | C |
---|---|---|
0.12261 | 0.11861 | 0.11598 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.566 | 1.722 | 0.000 |
S2 | -0.156 | -0.176 | 0.000 |
N3 | 1.813 | 0.139 | 0.000 |
O4 | -0.566 | -0.851 | 1.416 |
O5 | -0.566 | -0.851 | -1.416 |
H6 | -1.658 | 1.844 | 0.000 |
H7 | -0.118 | 2.154 | 0.905 |
H8 | -0.118 | 2.154 | -0.905 |
H9 | 2.074 | -0.510 | 0.817 |
H10 | 2.074 | -0.510 | -0.817 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.9417 | 2.8571 | 2.9370 | 2.9370 | 1.0992 | 1.0985 | 1.0985 | 3.5519 | 3.5519 | S2 | 1.9417 | 1.9941 | 1.6212 | 1.6212 | 2.5174 | 2.5000 | 2.5000 | 2.3983 | 2.3983 | N3 | 2.8571 | 1.9941 | 2.9400 | 2.9400 | 3.8671 | 2.9334 | 2.9334 | 1.0760 | 1.0760 | O4 | 2.9370 | 1.6212 | 2.9400 | 2.8318 | 3.2347 | 3.0811 | 3.8235 | 2.7278 | 3.4742 | O5 | 2.9370 | 1.6212 | 2.9400 | 2.8318 | 3.2347 | 3.8235 | 3.0811 | 3.4742 | 2.7278 | H6 | 1.0992 | 2.5174 | 3.8671 | 3.2347 | 3.2347 | 1.8134 | 1.8134 | 4.4874 | 4.4874 | H7 | 1.0985 | 2.5000 | 2.9334 | 3.0811 | 3.8235 | 1.8134 | 1.8102 | 3.4505 | 3.8556 | H8 | 1.0985 | 2.5000 | 2.9334 | 3.8235 | 3.0811 | 1.8134 | 1.8102 | 3.8556 | 3.4505 | H9 | 3.5519 | 2.3983 | 1.0760 | 2.7278 | 3.4742 | 4.4874 | 3.4505 | 3.8556 | 1.6348 | H10 | 3.5519 | 2.3983 | 1.0760 | 3.4742 | 2.7278 | 4.4874 | 3.8556 | 3.4505 | 1.6348 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 93.078 | C1 | S2 | O4 | 110.718 | |
C1 | S2 | O5 | 110.718 | S2 | C1 | H6 | 108.561 | |
S2 | C1 | H7 | 107.361 | S2 | C1 | H8 | 107.361 | |
S2 | N3 | H9 | 98.272 | S2 | N3 | H10 | 98.272 | |
N3 | S2 | O4 | 108.380 | N3 | S2 | O5 | 108.380 | |
O4 | S2 | O5 | 121.702 | H6 | C1 | H7 | 111.207 | |
H6 | C1 | H8 | 111.207 | H7 | C1 | H8 | 110.959 | |
H9 | N3 | H10 | 98.873 |