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 | -531.306688 |
Energy at 298.15K | |
HF Energy | -530.669547 |
Nuclear repulsion energy | 154.779259 |
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 | 3757 | 3757 | 36.10 | |||
2 | A | 3628 | 3628 | 75.65 | |||
3 | A | 3195 | 3195 | 3.13 | |||
4 | A | 3122 | 3122 | 14.41 | |||
5 | A | 3056 | 3056 | 17.40 | |||
6 | A | 1672 | 1672 | 161.92 | |||
7 | A | 1507 | 1507 | 10.55 | |||
8 | A | 1505 | 1505 | 18.67 | |||
9 | A | 1432 | 1432 | 49.06 | |||
10 | A | 1414 | 1414 | 307.08 | |||
11 | A | 1357 | 1357 | 19.16 | |||
12 | A | 1051 | 1051 | 8.26 | |||
13 | A | 1034 | 1034 | 32.77 | |||
14 | A | 1023 | 1023 | 7.43 | |||
15 | A | 749 | 749 | 7.21 | |||
16 | A | 595 | 595 | 14.19 | |||
17 | A | 500 | 500 | 11.17 | |||
18 | A | 435 | 435 | 0.67 | |||
19 | A | 383 | 383 | 1.01 | |||
20 | A | 245 | 245 | 235.34 | |||
21 | A | 51 | 51 | 0.90 |
A | B | C |
---|---|---|
0.32495 | 0.16433 | 0.11148 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.272 | 0.060 | -0.009 |
S2 | -1.369 | -0.114 | 0.003 |
C3 | 1.238 | -1.108 | 0.001 |
N4 | 0.886 | 1.265 | -0.030 |
H5 | 0.709 | -2.039 | -0.203 |
H6 | 2.022 | -0.961 | -0.751 |
H7 | 1.714 | -1.178 | 0.987 |
H8 | 1.880 | 1.341 | 0.106 |
H9 | 0.324 | 2.094 | 0.079 |
C1 | S2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.6500 | 1.5158 | 1.3528 | 2.1524 | 2.1581 | 2.1454 | 2.0599 | 2.0369 | S2 | 1.6500 | 2.7899 | 2.6432 | 2.8400 | 3.5758 | 3.4067 | 3.5620 | 2.7838 | C3 | 1.5158 | 2.7899 | 2.3997 | 1.0891 | 1.0967 | 1.0973 | 2.5349 | 3.3311 | N4 | 1.3528 | 2.6432 | 2.3997 | 3.3130 | 2.6013 | 2.7730 | 1.0069 | 1.0071 | H5 | 2.1524 | 2.8400 | 1.0891 | 3.3130 | 1.7852 | 1.7790 | 3.5906 | 4.1603 | H6 | 2.1581 | 3.5758 | 1.0967 | 2.6013 | 1.7852 | 1.7785 | 2.4608 | 3.5924 | H7 | 2.1454 | 3.4067 | 1.0973 | 2.7730 | 1.7790 | 1.7785 | 2.6742 | 3.6691 | H8 | 2.0599 | 3.5620 | 2.5349 | 1.0069 | 3.5906 | 2.4608 | 2.6742 | 1.7287 | H9 | 2.0369 | 2.7838 | 3.3311 | 1.0071 | 4.1603 | 3.5924 | 3.6691 | 1.7287 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 110.366 | C1 | C3 | H6 | 110.366 | |
C1 | C3 | H7 | 109.330 | C1 | N4 | H8 | 120.905 | |
C1 | N4 | H9 | 118.610 | S2 | C1 | C3 | 123.532 | |
S2 | C1 | N4 | 123.038 | C3 | C1 | N4 | 113.429 | |
H5 | C3 | H6 | 109.513 | H5 | C3 | H7 | 108.913 | |
H6 | C3 | H7 | 108.310 | H8 | N4 | H9 | 118.259 |