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 | -530.911620 |
Energy at 298.15K | |
HF Energy | -530.529793 |
Nuclear repulsion energy | 151.432865 |
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 | 3699 | 3565 | 30.51 | |||
2 | A | 3566 | 3436 | 75.18 | |||
3 | A | 3153 | 3038 | 3.02 | |||
4 | A | 3068 | 2956 | 17.21 | |||
5 | A | 3007 | 2897 | 19.36 | |||
6 | A | 1727 | 1664 | 138.90 | |||
7 | A | 1537 | 1481 | 10.88 | |||
8 | A | 1537 | 1481 | 7.11 | |||
9 | A | 1464 | 1411 | 12.84 | |||
10 | A | 1424 | 1373 | 280.69 | |||
11 | A | 1363 | 1314 | 58.00 | |||
12 | A | 1080 | 1040 | 0.73 | |||
13 | A | 1060 | 1022 | 18.24 | |||
14 | A | 1000 | 964 | 27.77 | |||
15 | A | 682 | 657 | 12.47 | |||
16 | A | 678 | 654 | 195.84 | |||
17 | A | 519 | 500 | 74.28 | |||
18 | A | 496 | 478 | 80.27 | |||
19 | A | 428 | 412 | 1.28 | |||
20 | A | 378 | 364 | 2.08 | |||
21 | A | 15 | 15 | 0.01 |
A | B | C |
---|---|---|
0.31554 | 0.15529 | 0.10619 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.311 | 0.062 | 0.000 |
S2 | -1.413 | -0.107 | -0.000 |
C3 | 1.256 | -1.134 | -0.000 |
N4 | 0.921 | 1.278 | 0.000 |
H5 | 0.678 | -2.065 | 0.006 |
H6 | 1.898 | -1.116 | -0.899 |
H7 | 1.907 | -1.110 | 0.892 |
H8 | 1.929 | 1.377 | 0.000 |
H9 | 0.355 | 2.118 | -0.001 |
C1 | S2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.7327 | 1.5236 | 1.3599 | 2.1580 | 2.1711 | 2.1714 | 2.0846 | 2.0564 | S2 | 1.7327 | 2.8595 | 2.7136 | 2.8646 | 3.5763 | 3.5811 | 3.6567 | 2.8419 | C3 | 1.5236 | 2.8595 | 2.4343 | 1.0956 | 1.1046 | 1.1046 | 2.5989 | 3.3739 | N4 | 1.3599 | 2.7136 | 2.4343 | 3.3510 | 2.7373 | 2.7330 | 1.0132 | 1.0129 | H5 | 2.1580 | 2.8646 | 1.0956 | 3.3510 | 1.7904 | 1.7905 | 3.6615 | 4.1950 | H6 | 2.1711 | 3.5763 | 1.1046 | 2.7373 | 1.7904 | 1.7906 | 2.6499 | 3.6941 | H7 | 2.1714 | 3.5811 | 1.1046 | 2.7330 | 1.7905 | 1.7906 | 2.6419 | 3.6911 | H8 | 2.0846 | 3.6567 | 2.5989 | 1.0132 | 3.6615 | 2.6499 | 2.6419 | 1.7398 | H9 | 2.0564 | 2.8419 | 3.3739 | 1.0129 | 4.1950 | 3.6941 | 3.6911 | 1.7398 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 109.877 | C1 | C3 | H6 | 110.379 | |
C1 | C3 | H7 | 110.400 | C1 | N4 | H8 | 122.231 | |
C1 | N4 | H9 | 119.429 | S2 | C1 | C3 | 122.716 | |
S2 | C1 | N4 | 122.219 | C3 | C1 | N4 | 115.065 | |
H5 | C3 | H6 | 108.922 | H5 | C3 | H7 | 108.931 | |
H6 | C3 | H7 | 108.289 | H8 | N4 | H9 | 118.340 |