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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -531.423815 |
Energy at 298.15K | |
HF Energy | -530.676311 |
Nuclear repulsion energy | 154.454424 |
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 | 3712 | 3549 | ||||
2 | A | 3580 | 3422 | ||||
3 | A | 3182 | 3042 | ||||
4 | A | 3112 | 2975 | ||||
5 | A | 3044 | 2910 | ||||
6 | A | 1656 | 1583 | ||||
7 | A | 1496 | 1430 | ||||
8 | A | 1492 | 1426 | ||||
9 | A | 1426 | 1363 | ||||
10 | A | 1388 | 1327 | ||||
11 | A | 1341 | 1282 | ||||
12 | A | 1049 | 1003 | ||||
13 | A | 1024 | 979 | ||||
14 | A | 1010 | 966 | ||||
15 | A | 735 | 702 | ||||
16 | A | 593 | 567 | ||||
17 | A | 479 | 458 | ||||
18 | A | 429 | 410 | ||||
19 | A | 381 | 365 | ||||
20 | A | 358 | 342 | ||||
21 | A | 72 | 69 |
A | B | C |
---|---|---|
0.32353 | 0.16359 | 0.11099 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.278 | 0.058 | -0.009 |
S2 | -1.373 | -0.113 | 0.003 |
C3 | 1.239 | -1.110 | 0.001 |
N4 | 0.890 | 1.270 | -0.042 |
H5 | 0.735 | -2.011 | -0.338 |
H6 | 2.100 | -0.910 | -0.643 |
H7 | 1.601 | -1.276 | 1.020 |
H8 | 1.877 | 1.345 | 0.147 |
H9 | 0.320 | 2.088 | 0.107 |
C1 | S2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.6595 | 1.5122 | 1.3578 | 2.1443 | 2.1586 | 2.1421 | 2.0587 | 2.0344 | S2 | 1.6595 | 2.7951 | 2.6517 | 2.8567 | 3.6212 | 3.3506 | 3.5648 | 2.7791 | C3 | 1.5122 | 2.7951 | 2.4054 | 1.0868 | 1.0939 | 1.0945 | 2.5406 | 3.3294 | N4 | 1.3578 | 2.6517 | 2.4054 | 3.2979 | 2.5652 | 2.8485 | 1.0084 | 1.0084 | H5 | 2.1443 | 2.8567 | 1.0868 | 3.2979 | 1.7800 | 1.7706 | 3.5782 | 4.1447 | H6 | 2.1586 | 3.6212 | 1.0939 | 2.5652 | 1.7800 | 1.7750 | 2.4001 | 3.5673 | H7 | 2.1421 | 3.3506 | 1.0945 | 2.8485 | 1.7706 | 1.7750 | 2.7764 | 3.7138 | H8 | 2.0587 | 3.5648 | 2.5406 | 1.0084 | 3.5782 | 2.4001 | 2.7764 | 1.7261 | H9 | 2.0344 | 2.7791 | 3.3294 | 1.0084 | 4.1447 | 3.5673 | 3.7138 | 1.7261 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 110.115 | C1 | C3 | H6 | 110.827 | |
C1 | C3 | H7 | 109.479 | C1 | N4 | H8 | 120.212 | |
C1 | N4 | H9 | 117.830 | S2 | C1 | C3 | 123.523 | |
S2 | C1 | N4 | 122.694 | C3 | C1 | N4 | 113.780 | |
H5 | C3 | H6 | 109.427 | H5 | C3 | H7 | 108.532 | |
H6 | C3 | H7 | 108.410 | H8 | N4 | H9 | 117.699 |