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 | -644.204399 |
Energy at 298.15K | -644.212198 |
HF Energy | -643.863016 |
Nuclear repulsion energy | 277.070022 |
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' | 3553 | 3553 | 33.74 | |||
2 | A' | 3202 | 3202 | 0.72 | |||
3 | A' | 3099 | 3099 | 0.89 | |||
4 | A' | 1672 | 1672 | 49.48 | |||
5 | A' | 1490 | 1490 | 7.85 | |||
6 | A' | 1400 | 1400 | 16.42 | |||
7 | A' | 1136 | 1136 | 194.76 | |||
8 | A' | 1020 | 1020 | 22.70 | |||
9 | A' | 899 | 899 | 123.97 | |||
10 | A' | 730 | 730 | 19.09 | |||
11 | A' | 683 | 683 | 250.00 | |||
12 | A' | 496 | 496 | 46.71 | |||
13 | A' | 470 | 470 | 12.23 | |||
14 | A' | 298 | 298 | 4.75 | |||
15 | A" | 3660 | 3660 | 39.80 | |||
16 | A" | 3212 | 3212 | 1.04 | |||
17 | A" | 1488 | 1488 | 4.07 | |||
18 | A" | 1359 | 1359 | 242.50 | |||
19 | A" | 1132 | 1132 | 4.24 | |||
20 | A" | 1003 | 1003 | 0.78 | |||
21 | A" | 402 | 402 | 0.08 | |||
22 | A" | 332 | 332 | 2.97 | |||
23 | A" | 231 | 231 | 0.52 | |||
24 | A" | 177 | 177 | 43.07 |
A | B | C |
---|---|---|
0.15587 | 0.14485 | 0.14242 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.675 | -0.056 | 0.000 |
S2 | 0.110 | -0.138 | 0.000 |
N3 | 0.531 | 1.493 | 0.000 |
O4 | 0.531 | -0.700 | 1.275 |
O5 | 0.531 | -0.700 | -1.275 |
H6 | -2.038 | -1.082 | 0.000 |
H7 | -2.002 | 0.464 | 0.896 |
H8 | -2.002 | 0.464 | -0.896 |
H9 | 1.053 | 1.722 | 0.836 |
H10 | 1.053 | 1.722 | -0.836 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7868 | 2.6957 | 2.6285 | 2.6285 | 1.0881 | 1.0866 | 1.0866 | 3.3620 | 3.3620 | S2 | 1.7868 | 1.6838 | 1.4563 | 1.4563 | 2.3463 | 2.3717 | 2.3717 | 2.2465 | 2.2465 | N3 | 2.6957 | 1.6838 | 2.5367 | 2.5367 | 3.6373 | 2.8771 | 2.8771 | 1.0118 | 1.0118 | O4 | 2.6285 | 1.4563 | 2.5367 | 2.5510 | 2.8938 | 2.8137 | 3.5339 | 2.5164 | 3.2554 | O5 | 2.6285 | 1.4563 | 2.5367 | 2.5510 | 2.8938 | 3.5339 | 2.8137 | 3.2554 | 2.5164 | H6 | 1.0881 | 2.3463 | 3.6373 | 2.8938 | 2.8938 | 1.7876 | 1.7876 | 4.2563 | 4.2563 | H7 | 1.0866 | 2.3717 | 2.8771 | 2.8137 | 3.5339 | 1.7876 | 1.7922 | 3.3042 | 3.7302 | H8 | 1.0866 | 2.3717 | 2.8771 | 3.5339 | 2.8137 | 1.7876 | 1.7922 | 3.7302 | 3.3042 | H9 | 3.3620 | 2.2465 | 1.0118 | 2.5164 | 3.2554 | 4.2563 | 3.3042 | 3.7302 | 1.6721 | H10 | 3.3620 | 2.2465 | 1.0118 | 3.2554 | 2.5164 | 4.2563 | 3.7302 | 3.3042 | 1.6721 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 101.885 | C1 | S2 | O4 | 107.858 | |
C1 | S2 | O5 | 107.858 | S2 | C1 | H6 | 106.874 | |
S2 | C1 | H7 | 108.805 | S2 | C1 | H8 | 108.805 | |
S2 | N3 | H9 | 110.406 | S2 | N3 | H10 | 110.406 | |
N3 | S2 | O4 | 107.549 | N3 | S2 | O5 | 107.549 | |
O4 | S2 | O5 | 122.288 | H6 | C1 | H7 | 110.562 | |
H6 | C1 | H8 | 110.562 | H7 | C1 | H8 | 111.106 | |
H9 | N3 | H10 | 111.447 |