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 | -531.197692 |
Energy at 298.15K | |
HF Energy | -530.655446 |
Nuclear repulsion energy | 154.977815 |
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 | 3847 | 3847 | 52.10 | |||
2 | A | 3706 | 3706 | 82.25 | |||
3 | A | 3275 | 3275 | 2.05 | |||
4 | A | 3192 | 3192 | 8.95 | |||
5 | A | 3123 | 3123 | 17.09 | |||
6 | A | 1714 | 1714 | 191.08 | |||
7 | A | 1524 | 1524 | 7.53 | |||
8 | A | 1520 | 1520 | 29.80 | |||
9 | A | 1461 | 1461 | 76.91 | |||
10 | A | 1430 | 1430 | 310.09 | |||
11 | A | 1384 | 1384 | 30.30 | |||
12 | A | 1065 | 1065 | 0.49 | |||
13 | A | 1056 | 1056 | 45.81 | |||
14 | A | 1039 | 1039 | 11.98 | |||
15 | A | 763 | 763 | 13.80 | |||
16 | A | 636 | 636 | 7.35 | |||
17 | A | 534 | 534 | 3.32 | |||
18 | A | 439 | 439 | 1.07 | |||
19 | A | 390 | 390 | 2.83 | |||
20 | A | 367 | 367 | 170.80 | |||
21 | A | 56 | 56 | 0.01 |
A | B | C |
---|---|---|
0.32538 | 0.16493 | 0.11175 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.279 | 0.060 | -0.000 |
S2 | -1.367 | -0.116 | -0.000 |
C3 | 1.237 | -1.107 | 0.000 |
N4 | 0.877 | 1.265 | 0.001 |
H5 | 0.687 | -2.045 | -0.007 |
H6 | 1.885 | -1.057 | -0.883 |
H7 | 1.874 | -1.064 | 0.892 |
H8 | 1.877 | 1.355 | -0.006 |
H9 | 0.314 | 2.095 | -0.002 |
C1 | S2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.6554 | 1.5105 | 1.3448 | 2.1445 | 2.1471 | 2.1462 | 2.0566 | 2.0347 | S2 | 1.6554 | 2.7866 | 2.6353 | 2.8175 | 3.4993 | 3.4928 | 3.5619 | 2.7775 | C3 | 1.5105 | 2.7866 | 2.3986 | 1.0878 | 1.0966 | 1.0966 | 2.5437 | 3.3322 | N4 | 1.3448 | 2.6353 | 2.3986 | 3.3150 | 2.6813 | 2.6852 | 1.0032 | 1.0034 | H5 | 2.1445 | 2.8175 | 1.0878 | 3.3150 | 1.7832 | 1.7831 | 3.6023 | 4.1565 | H6 | 2.1471 | 3.4993 | 1.0966 | 2.6813 | 1.7832 | 1.7751 | 2.5671 | 3.6307 | H7 | 2.1462 | 3.4928 | 1.0966 | 2.6852 | 1.7831 | 1.7751 | 2.5809 | 3.6351 | H8 | 2.0566 | 3.5619 | 2.5437 | 1.0032 | 3.6023 | 2.5671 | 2.5809 | 1.7288 | H9 | 2.0347 | 2.7775 | 3.3322 | 1.0034 | 4.1565 | 3.6307 | 3.6351 | 1.7288 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 110.185 | C1 | C3 | H6 | 109.873 | |
C1 | C3 | H7 | 109.800 | C1 | N4 | H8 | 121.621 | |
C1 | N4 | H9 | 119.396 | S2 | C1 | C3 | 123.273 | |
S2 | C1 | N4 | 122.560 | C3 | C1 | N4 | 114.166 | |
H5 | C3 | H6 | 109.440 | H5 | C3 | H7 | 109.431 | |
H6 | C3 | H7 | 108.077 | H8 | N4 | H9 | 118.979 |