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 | -642.624414 |
Energy at 298.15K | -642.631445 |
HF Energy | -642.086127 |
Nuclear repulsion energy | 256.829245 |
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' | 3466 | 3317 | 32.31 | |||
2 | A' | 3255 | 3114 | 0.94 | |||
3 | A' | 3119 | 2984 | 0.01 | |||
4 | A' | 1635 | 1564 | 42.79 | |||
5 | A' | 1512 | 1447 | 12.67 | |||
6 | A' | 1418 | 1357 | 1.92 | |||
7 | A' | 1064 | 1018 | 24.44 | |||
8 | A' | 922 | 882 | 223.24 | |||
9 | A' | 877 | 839 | 18.15 | |||
10 | A' | 663 | 634 | 51.87 | |||
11 | A' | 570 | 546 | 175.60 | |||
12 | A' | 391 | 375 | 26.11 | |||
13 | A' | 348 | 333 | 42.15 | |||
14 | A' | 234 | 224 | 5.08 | |||
15 | A" | 3619 | 3463 | 42.83 | |||
16 | A" | 3260 | 3119 | 0.73 | |||
17 | A" | 1518 | 1453 | 11.67 | |||
18 | A" | 1164 | 1114 | 81.96 | |||
19 | A" | 1043 | 998 | 17.90 | |||
20 | A" | 985 | 943 | 56.20 | |||
21 | A" | 309 | 296 | 0.43 | |||
22 | A" | 251 | 240 | 15.80 | |||
23 | A" | 178 | 171 | 0.08 | |||
24 | A" | 154 | 147 | 50.93 |
A | B | C |
---|---|---|
0.12940 | 0.12707 | 0.12368 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.562 | 1.680 | 0.000 |
S2 | -0.109 | -0.134 | 0.000 |
N3 | 1.700 | -0.038 | 0.000 |
O4 | -0.562 | -0.792 | 1.412 |
O5 | -0.562 | -0.792 | -1.412 |
H6 | -1.653 | 1.728 | 0.000 |
H7 | -0.128 | 2.105 | 0.907 |
H8 | -0.128 | 2.105 | -0.907 |
H9 | 2.057 | -0.465 | 0.859 |
H10 | 2.057 | -0.465 | -0.859 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8700 | 2.8406 | 2.8469 | 2.8469 | 1.0922 | 1.0912 | 1.0912 | 3.4927 | 3.4927 | S2 | 1.8700 | 1.8120 | 1.6223 | 1.6223 | 2.4191 | 2.4163 | 2.4163 | 2.3536 | 2.3536 | N3 | 2.8406 | 1.8120 | 2.7714 | 2.7714 | 3.7899 | 2.9597 | 2.9597 | 1.0237 | 1.0237 | O4 | 2.8469 | 1.6223 | 2.7714 | 2.8247 | 3.0879 | 2.9727 | 3.7362 | 2.6964 | 3.4820 | O5 | 2.8469 | 1.6223 | 2.7714 | 2.8247 | 3.0879 | 3.7362 | 2.9727 | 3.4820 | 2.6964 | H6 | 1.0922 | 2.4191 | 3.7899 | 3.0879 | 3.0879 | 1.8135 | 1.8135 | 4.3946 | 4.3946 | H7 | 1.0912 | 2.4163 | 2.9597 | 2.9727 | 3.7362 | 1.8135 | 1.8134 | 3.3743 | 3.8081 | H8 | 1.0912 | 2.4163 | 2.9597 | 3.7362 | 2.9727 | 1.8135 | 1.8134 | 3.8081 | 3.3743 | H9 | 3.4927 | 2.3536 | 1.0237 | 2.6964 | 3.4820 | 4.3946 | 3.3743 | 3.8081 | 1.7183 | H10 | 3.4927 | 2.3536 | 1.0237 | 3.4820 | 2.6964 | 4.3946 | 3.8081 | 3.3743 | 1.7183 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 100.963 | C1 | S2 | O4 | 109.005 | |
C1 | S2 | O5 | 109.005 | S2 | C1 | H6 | 106.531 | |
S2 | C1 | H7 | 106.375 | S2 | C1 | H8 | 106.375 | |
S2 | N3 | H9 | 109.003 | S2 | N3 | H10 | 109.003 | |
N3 | S2 | O4 | 107.472 | N3 | S2 | O5 | 107.472 | |
O4 | S2 | O5 | 121.047 | H6 | C1 | H7 | 112.315 | |
H6 | C1 | H8 | 112.315 | H7 | C1 | H8 | 112.378 | |
H9 | N3 | H10 | 114.128 |