Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -643.395661 |
Energy at 298.15K | -643.403228 |
HF Energy | -642.434636 |
Nuclear repulsion energy | 271.950615 |
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' | 3454 | 3378 | ||||
2 | A' | 3169 | 3099 | ||||
3 | A' | 3051 | 2983 | ||||
4 | A' | 1568 | 1533 | ||||
5 | A' | 1430 | 1398 | ||||
6 | A' | 1317 | 1287 | ||||
7 | A' | 1065 | 1042 | ||||
8 | A' | 966 | 945 | ||||
9 | A' | 903 | 883 | ||||
10 | A' | 735 | 719 | ||||
11 | A' | 677 | 662 | ||||
12 | A' | 466 | 455 | ||||
13 | A' | 436 | 427 | ||||
14 | A' | 278 | 272 | ||||
15 | A" | 3562 | 3483 | ||||
16 | A" | 3176 | 3106 | ||||
17 | A" | 1430 | 1398 | ||||
18 | A" | 1266 | 1238 | ||||
19 | A" | 1097 | 1073 | ||||
20 | A" | 951 | 930 | ||||
21 | A" | 365 | 357 | ||||
22 | A" | 309 | 302 | ||||
23 | A" | 201 | 197 | ||||
24 | A" | 160 | 156 |
A | B | C |
---|---|---|
0.14912 | 0.14054 | 0.13778 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.696 | -0.042 | 0.000 |
S2 | 0.104 | -0.138 | 0.000 |
N3 | 0.537 | 1.529 | 0.000 |
O4 | 0.537 | -0.719 | 1.307 |
O5 | 0.537 | -0.719 | -1.307 |
H6 | -2.055 | -1.083 | 0.000 |
H7 | -2.004 | 0.492 | 0.912 |
H8 | -2.004 | 0.492 | -0.912 |
H9 | 1.112 | 1.680 | 0.835 |
H10 | 1.112 | 1.680 | -0.835 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8020 | 2.7297 | 2.6743 | 2.6743 | 1.1020 | 1.1008 | 1.1008 | 3.3980 | 3.3980 | S2 | 1.8020 | 1.7225 | 1.4942 | 1.4942 | 2.3566 | 2.3817 | 2.3817 | 2.2411 | 2.2411 | N3 | 2.7297 | 1.7225 | 2.5999 | 2.5999 | 3.6801 | 2.8923 | 2.8923 | 1.0254 | 1.0254 | O4 | 2.6743 | 1.4942 | 2.5999 | 2.6139 | 2.9258 | 2.8425 | 3.5844 | 2.5118 | 3.2675 | O5 | 2.6743 | 1.4942 | 2.5999 | 2.6139 | 2.9258 | 3.5844 | 2.8425 | 3.2675 | 2.5118 | H6 | 1.1020 | 2.3566 | 3.6801 | 2.9258 | 2.9258 | 1.8210 | 1.8210 | 4.2857 | 4.2857 | H7 | 1.1008 | 2.3817 | 2.8923 | 2.8425 | 3.5844 | 1.8210 | 1.8244 | 3.3360 | 3.7653 | H8 | 1.1008 | 2.3817 | 2.8923 | 3.5844 | 2.8425 | 1.8210 | 1.8244 | 3.7653 | 3.3360 | H9 | 3.3980 | 2.2411 | 1.0254 | 2.5118 | 3.2675 | 4.2857 | 3.3360 | 3.7653 | 1.6709 | H10 | 3.3980 | 2.2411 | 1.0254 | 3.2675 | 2.5118 | 4.2857 | 3.7653 | 3.3360 | 1.6709 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 101.493 | C1 | S2 | O4 | 108.086 | |
C1 | S2 | O5 | 108.086 | S2 | C1 | H6 | 105.956 | |
S2 | C1 | H7 | 107.810 | S2 | C1 | H8 | 107.810 | |
S2 | N3 | H9 | 106.512 | S2 | N3 | H10 | 106.512 | |
N3 | S2 | O4 | 107.636 | N3 | S2 | O5 | 107.636 | |
O4 | S2 | O5 | 122.009 | H6 | C1 | H7 | 111.513 | |
H6 | C1 | H8 | 111.513 | H7 | C1 | H8 | 111.915 | |
H9 | N3 | H10 | 109.125 |