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 | -653.073426 |
Energy at 298.15K | -653.083328 |
HF Energy | -653.073426 |
Nuclear repulsion energy | 302.001172 |
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 | 3447 | 3384 | 5.82 | |||
2 | A | 3407 | 3345 | 27.20 | |||
3 | A | 3340 | 3279 | 2.26 | |||
4 | A | 3311 | 3251 | 0.71 | |||
5 | A | 3301 | 3241 | 102.51 | |||
6 | A | 3201 | 3143 | 10.39 | |||
7 | A | 1696 | 1665 | 27.50 | |||
8 | A | 1662 | 1632 | 28.30 | |||
9 | A | 1535 | 1507 | 148.75 | |||
10 | A | 1468 | 1441 | 163.99 | |||
11 | A | 1341 | 1317 | 4.93 | |||
12 | A | 1320 | 1296 | 30.13 | |||
13 | A | 1266 | 1243 | 81.75 | |||
14 | A | 1239 | 1217 | 0.07 | |||
15 | A | 1176 | 1155 | 5.28 | |||
16 | A | 1092 | 1072 | 11.93 | |||
17 | A | 889 | 873 | 161.52 | |||
18 | A | 835 | 820 | 152.39 | |||
19 | A | 758 | 745 | 149.95 | |||
20 | A | 665 | 653 | 115.02 | |||
21 | A | 645 | 633 | 12.30 | |||
22 | A | 599 | 588 | 80.40 | |||
23 | A | 580 | 569 | 107.39 | |||
24 | A | 476 | 468 | 1.71 | |||
25 | A | 375 | 368 | 52.43 | |||
26 | A | 278 | 273 | 16.67 | |||
27 | A | 249 | 244 | 11.32 | |||
28 | A | 234 | 230 | 25.75 | |||
29 | A | 181 | 178 | 43.70 | |||
30 | A | 146 | 143 | 4.62 |
A | B | C |
---|---|---|
0.12581 | 0.07992 | 0.04969 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.024 | -0.198 | 0.035 |
S2 | 1.379 | -1.179 | 0.004 |
N3 | -0.005 | 1.137 | 0.053 |
N4 | 1.187 | 1.878 | -0.089 |
N5 | -1.272 | -0.743 | 0.001 |
N6 | -2.370 | 0.127 | -0.017 |
H7 | -2.924 | 0.076 | -0.884 |
H8 | -2.936 | 0.101 | 0.843 |
H9 | 1.829 | 1.275 | -0.653 |
H10 | 1.616 | 1.992 | 0.851 |
H11 | -0.937 | 1.585 | -0.037 |
H12 | -1.345 | -1.768 | -0.032 |
C1 | S2 | N3 | N4 | N5 | N6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7125 | 1.3356 | 2.4065 | 1.3616 | 2.3689 | 3.0540 | 3.0361 | 2.4658 | 2.8556 | 2.0043 | 2.0525 | S2 | 1.7125 | 2.6988 | 3.0640 | 2.6865 | 3.9704 | 4.5693 | 4.5783 | 2.5800 | 3.2907 | 3.6061 | 2.7873 | N3 | 1.3356 | 2.6988 | 1.4105 | 2.2675 | 2.5725 | 3.2438 | 3.2068 | 1.9707 | 1.9991 | 1.0376 | 3.2002 | N4 | 2.4065 | 3.0640 | 1.4105 | 3.5944 | 3.9649 | 4.5579 | 4.5846 | 1.0460 | 1.0393 | 2.1444 | 4.4387 | N5 | 1.3616 | 2.6865 | 2.2675 | 3.5944 | 1.4014 | 2.0451 | 2.0470 | 3.7571 | 4.0675 | 2.3520 | 1.0281 | N6 | 2.3689 | 3.9704 | 2.5725 | 3.9649 | 1.4014 | 1.0296 | 1.0298 | 4.3996 | 4.4860 | 2.0443 | 2.1547 | H7 | 3.0540 | 4.5693 | 3.2438 | 4.5579 | 2.0451 | 1.0296 | 1.7270 | 4.9074 | 5.2244 | 2.6345 | 2.5725 | H8 | 3.0361 | 4.5783 | 3.2068 | 4.5846 | 2.0470 | 1.0298 | 1.7270 | 5.1303 | 4.9293 | 2.6403 | 2.6057 | H9 | 2.4658 | 2.5800 | 1.9707 | 1.0460 | 3.7571 | 4.3996 | 4.9074 | 5.1303 | 1.6792 | 2.8507 | 4.4408 | H10 | 2.8556 | 3.2907 | 1.9991 | 1.0393 | 4.0675 | 4.4860 | 5.2244 | 4.9293 | 1.6792 | 2.7339 | 4.8670 | H11 | 2.0043 | 3.6061 | 1.0376 | 2.1444 | 2.3520 | 2.0443 | 2.6345 | 2.6403 | 2.8507 | 2.7339 | 3.3774 | H12 | 2.0525 | 2.7873 | 3.2002 | 4.4387 | 1.0281 | 2.1547 | 2.5725 | 2.6057 | 4.4408 | 4.8670 | 3.3774 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | N4 | 122.378 | C1 | N3 | H11 | 114.670 | |
C1 | N5 | N6 | 118.033 | C1 | N5 | H12 | 117.702 | |
S2 | C1 | N3 | 124.138 | S2 | C1 | N5 | 121.416 | |
N3 | C1 | N5 | 114.416 | N3 | N4 | H9 | 105.732 | |
N3 | N4 | H10 | 108.431 | N4 | N3 | H11 | 121.568 | |
N5 | N6 | H7 | 113.667 | N5 | N6 | H8 | 113.821 | |
N6 | N5 | H12 | 124.250 | H7 | N6 | H8 | 113.987 | |
H9 | N4 | H10 | 107.275 |