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 | -643.265243 |
Energy at 298.15K | -643.272988 |
HF Energy | -642.401449 |
Nuclear repulsion energy | 275.048127 |
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' | 3516 | 3331 | 27.01 | |||
2 | A' | 3213 | 3044 | 0.33 | |||
3 | A' | 3097 | 2934 | 0.75 | |||
4 | A' | 1601 | 1517 | 27.48 | |||
5 | A' | 1455 | 1378 | 5.21 | |||
6 | A' | 1355 | 1283 | 11.00 | |||
7 | A' | 1137 | 1077 | 185.45 | |||
8 | A' | 987 | 935 | 26.33 | |||
9 | A' | 922 | 874 | 80.54 | |||
10 | A' | 759 | 719 | 143.21 | |||
11 | A' | 725 | 686 | 81.81 | |||
12 | A' | 491 | 465 | 55.96 | |||
13 | A' | 468 | 443 | 22.51 | |||
14 | A' | 294 | 278 | 4.57 | |||
15 | A" | 3623 | 3432 | 37.86 | |||
16 | A" | 3223 | 3053 | 0.50 | |||
17 | A" | 1456 | 1380 | 1.14 | |||
18 | A" | 1356 | 1285 | 215.39 | |||
19 | A" | 1121 | 1062 | 10.05 | |||
20 | A" | 970 | 919 | 0.55 | |||
21 | A" | 388 | 368 | 0.75 | |||
22 | A" | 316 | 300 | 2.72 | |||
23 | A" | 222 | 210 | 0.60 | |||
24 | A" | 156 | 148 | 45.54 |
A | B | C |
---|---|---|
0.15273 | 0.14355 | 0.14110 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.677 | -0.038 | 0.000 |
S2 | 0.107 | -0.139 | 0.000 |
N3 | 0.530 | 1.509 | 0.000 |
O4 | 0.530 | -0.710 | 1.289 |
O5 | 0.530 | -0.710 | -1.289 |
H6 | -2.051 | -1.073 | 0.000 |
H7 | -1.997 | 0.493 | 0.909 |
H8 | -1.997 | 0.493 | -0.909 |
H9 | 1.105 | 1.667 | 0.832 |
H10 | 1.105 | 1.667 | -0.832 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7871 | 2.6948 | 2.6427 | 2.6427 | 1.1013 | 1.0998 | 1.0998 | 3.3675 | 3.3675 | S2 | 1.7871 | 1.7013 | 1.4720 | 1.4720 | 2.3519 | 2.3772 | 2.3772 | 2.2248 | 2.2248 | N3 | 2.6948 | 1.7013 | 2.5669 | 2.5669 | 3.6510 | 2.8706 | 2.8706 | 1.0242 | 1.0242 | O4 | 2.6427 | 1.4720 | 2.5669 | 2.5779 | 2.9074 | 2.8241 | 3.5582 | 2.4885 | 3.2378 | O5 | 2.6427 | 1.4720 | 2.5669 | 2.5779 | 2.9074 | 3.5582 | 2.8241 | 3.2378 | 2.4885 | H6 | 1.1013 | 2.3519 | 3.6510 | 2.9074 | 2.9074 | 1.8119 | 1.8119 | 4.2621 | 4.2621 | H7 | 1.0998 | 2.3772 | 2.8706 | 2.8241 | 3.5582 | 1.8119 | 1.8175 | 3.3176 | 3.7459 | H8 | 1.0998 | 2.3772 | 2.8706 | 3.5582 | 2.8241 | 1.8119 | 1.8175 | 3.7459 | 3.3176 | H9 | 3.3675 | 2.2248 | 1.0242 | 2.4885 | 3.2378 | 4.2621 | 3.3176 | 3.7459 | 1.6643 | H10 | 3.3675 | 2.2248 | 1.0242 | 3.2378 | 2.4885 | 4.2621 | 3.7459 | 3.3176 | 1.6643 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 101.133 | C1 | S2 | O4 | 107.972 | |
C1 | S2 | O5 | 107.972 | S2 | C1 | H6 | 106.605 | |
S2 | C1 | H7 | 108.508 | S2 | C1 | H8 | 108.508 | |
S2 | N3 | H9 | 106.787 | S2 | N3 | H10 | 106.787 | |
N3 | S2 | O4 | 107.757 | N3 | S2 | O5 | 107.757 | |
O4 | S2 | O5 | 122.241 | H6 | C1 | H7 | 110.806 | |
H6 | C1 | H8 | 110.806 | H7 | C1 | H8 | 111.433 | |
H9 | N3 | H10 | 108.686 |