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 | -643.631860 |
Energy at 298.15K | -643.639762 |
HF Energy | -642.556675 |
Nuclear repulsion energy | 279.442500 |
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' | 3561 | 3403 | 38.23 | |||
2 | A' | 3192 | 3050 | 0.32 | |||
3 | A' | 3089 | 2952 | 0.28 | |||
4 | A' | 1613 | 1542 | 36.00 | |||
5 | A' | 1476 | 1411 | 4.68 | |||
6 | A' | 1375 | 1314 | 15.61 | |||
7 | A' | 1191 | 1138 | 163.35 | |||
8 | A' | 1002 | 957 | 33.54 | |||
9 | A' | 913 | 873 | 103.32 | |||
10 | A' | 756 | 723 | 12.06 | |||
11 | A' | 699 | 668 | 215.15 | |||
12 | A' | 513 | 491 | 51.07 | |||
13 | A' | 491 | 470 | 16.28 | |||
14 | A' | 302 | 288 | 4.72 | |||
15 | A" | 3667 | 3504 | 49.73 | |||
16 | A" | 3202 | 3059 | 0.59 | |||
17 | A" | 1478 | 1412 | 0.01 | |||
18 | A" | 1409 | 1347 | 235.05 | |||
19 | A" | 1117 | 1068 | 2.40 | |||
20 | A" | 985 | 941 | 0.92 | |||
21 | A" | 407 | 389 | 0.03 | |||
22 | A" | 337 | 322 | 2.95 | |||
23 | A" | 236 | 226 | 2.69 | |||
24 | A" | 181 | 173 | 34.02 |
A | B | C |
---|---|---|
0.15913 | 0.14702 | 0.14490 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.664 | -0.058 | 0.000 |
S2 | 0.107 | -0.132 | 0.000 |
N3 | 0.529 | 1.480 | 0.000 |
O4 | 0.529 | -0.695 | 1.260 |
O5 | 0.529 | -0.695 | -1.260 |
H6 | -2.017 | -1.086 | 0.000 |
H7 | -1.991 | 0.461 | 0.897 |
H8 | -1.991 | 0.461 | -0.897 |
H9 | 1.059 | 1.689 | 0.834 |
H10 | 1.059 | 1.689 | -0.834 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7729 | 2.6786 | 2.6083 | 2.6083 | 1.0874 | 1.0860 | 1.0860 | 3.3416 | 3.3416 | S2 | 1.7729 | 1.6661 | 1.4433 | 1.4433 | 2.3291 | 2.3568 | 2.3568 | 2.2174 | 2.2174 | N3 | 2.6786 | 1.6661 | 2.5142 | 2.5142 | 3.6152 | 2.8618 | 2.8618 | 1.0104 | 1.0104 | O4 | 2.6083 | 1.4433 | 2.5142 | 2.5200 | 2.8675 | 2.7955 | 3.5120 | 2.4796 | 3.2173 | O5 | 2.6083 | 1.4433 | 2.5142 | 2.5200 | 2.8675 | 3.5120 | 2.7955 | 3.2173 | 2.4796 | H6 | 1.0874 | 2.3291 | 3.6152 | 2.8675 | 2.8675 | 1.7884 | 1.7884 | 4.2267 | 4.2267 | H7 | 1.0860 | 2.3568 | 2.8618 | 2.7955 | 3.5120 | 1.7884 | 1.7934 | 3.2887 | 3.7157 | H8 | 1.0860 | 2.3568 | 2.8618 | 3.5120 | 2.7955 | 1.7884 | 1.7934 | 3.7157 | 3.2887 | H9 | 3.3416 | 2.2174 | 1.0104 | 2.4796 | 3.2173 | 4.2267 | 3.2887 | 3.7157 | 1.6679 | H10 | 3.3416 | 2.2174 | 1.0104 | 3.2173 | 2.4796 | 4.2267 | 3.7157 | 3.2887 | 1.6679 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 102.275 | C1 | S2 | O4 | 107.944 | |
C1 | S2 | O5 | 107.944 | S2 | C1 | H6 | 106.560 | |
S2 | C1 | H7 | 108.659 | S2 | C1 | H8 | 108.659 | |
S2 | N3 | H9 | 109.436 | S2 | N3 | H10 | 109.436 | |
N3 | S2 | O4 | 107.696 | N3 | S2 | O5 | 107.696 | |
O4 | S2 | O5 | 121.616 | H6 | C1 | H7 | 110.743 | |
H6 | C1 | H8 | 110.743 | H7 | C1 | H8 | 111.315 | |
H9 | N3 | H10 | 111.251 |