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 | -531.393189 |
Energy at 298.15K | |
HF Energy | -530.635694 |
Nuclear repulsion energy | 155.915926 |
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 | 3826 | 3826 | 54.51 | |||
2 | A | 3693 | 3693 | 97.95 | |||
3 | A | 3264 | 3264 | 0.73 | |||
4 | A | 3191 | 3191 | 5.25 | |||
5 | A | 3120 | 3120 | 9.49 | |||
6 | A | 1682 | 1682 | 198.65 | |||
7 | A | 1536 | 1536 | 8.95 | |||
8 | A | 1532 | 1532 | 29.02 | |||
9 | A | 1457 | 1457 | 175.08 | |||
10 | A | 1436 | 1436 | 171.04 | |||
11 | A | 1375 | 1375 | 28.67 | |||
12 | A | 1068 | 1068 | 0.08 | |||
13 | A | 1055 | 1055 | 34.82 | |||
14 | A | 1029 | 1029 | 6.59 | |||
15 | A | 765 | 765 | 8.93 | |||
16 | A | 645 | 645 | 9.05 | |||
17 | A | 538 | 538 | 2.28 | |||
18 | A | 438 | 438 | 1.02 | |||
19 | A | 387 | 387 | 2.72 | |||
20 | A | 344 | 344 | 176.88 | |||
21 | A | 69 | 69 | 0.35 |
A | B | C |
---|---|---|
0.32931 | 0.16700 | 0.11314 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.271 | 0.061 | 0.000 |
S2 | -1.358 | -0.117 | 0.000 |
C3 | 1.232 | -1.098 | 0.000 |
N4 | 0.871 | 1.257 | -0.000 |
H5 | 0.691 | -2.036 | 0.002 |
H6 | 1.871 | -1.054 | -0.883 |
H7 | 1.873 | -1.052 | 0.881 |
H8 | 1.868 | 1.348 | 0.000 |
H9 | 0.310 | 2.087 | 0.000 |
C1 | S2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.6390 | 1.5056 | 1.3384 | 2.1382 | 2.1399 | 2.1401 | 2.0507 | 2.0270 | S2 | 1.6390 | 2.7700 | 2.6184 | 2.8073 | 3.4758 | 3.4771 | 3.5427 | 2.7641 | C3 | 1.5056 | 2.7700 | 2.3833 | 1.0827 | 1.0904 | 1.0904 | 2.5273 | 3.3165 | N4 | 1.3384 | 2.6184 | 2.3833 | 3.2982 | 2.6684 | 2.6673 | 1.0011 | 1.0018 | H5 | 2.1382 | 2.8073 | 1.0827 | 3.2982 | 1.7717 | 1.7717 | 3.5825 | 4.1409 | H6 | 2.1399 | 3.4758 | 1.0904 | 2.6684 | 1.7717 | 1.7639 | 2.5587 | 3.6169 | H7 | 2.1401 | 3.4771 | 1.0904 | 2.6673 | 1.7717 | 1.7639 | 2.5563 | 3.6160 | H8 | 2.0507 | 3.5427 | 2.5273 | 1.0011 | 3.5825 | 2.5587 | 2.5563 | 1.7246 | H9 | 2.0270 | 2.7641 | 3.3165 | 1.0018 | 4.1409 | 3.6169 | 3.6160 | 1.7246 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 110.339 | C1 | C3 | H6 | 110.011 | |
C1 | C3 | H7 | 110.022 | C1 | N4 | H8 | 121.790 | |
C1 | N4 | H9 | 119.338 | S2 | C1 | C3 | 123.441 | |
S2 | C1 | N4 | 122.830 | C3 | C1 | N4 | 113.729 | |
H5 | C3 | H6 | 109.231 | H5 | C3 | H7 | 109.231 | |
H6 | C3 | H7 | 107.964 | H8 | N4 | H9 | 118.872 |