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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -568.048093 |
Energy at 298.15K | |
HF Energy | -567.285208 |
Nuclear repulsion energy | 203.867908 |
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' | 3277 | 3151 | ||||
2 | A' | 3246 | 3122 | ||||
3 | A' | 3237 | 3113 | ||||
4 | A' | 1521 | 1463 | ||||
5 | A' | 1437 | 1382 | ||||
6 | A' | 1368 | 1315 | ||||
7 | A' | 1282 | 1233 | ||||
8 | A' | 1164 | 1120 | ||||
9 | A' | 1076 | 1034 | ||||
10 | A' | 897 | 863 | ||||
11 | A' | 885 | 851 | ||||
12 | A' | 764 | 735 | ||||
13 | A' | 621 | 597 | ||||
14 | A" | 858 | 825 | ||||
15 | A" | 788 | 758 | ||||
16 | A" | 713 | 686 | ||||
17 | A" | 600 | 577 | ||||
18 | A" | 464 | 446 |
A | B | C |
---|---|---|
0.28280 | 0.18016 | 0.11005 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 1.193 | 0.000 |
C2 | -1.202 | -0.067 | 0.000 |
C3 | 1.222 | -0.028 | 0.000 |
N4 | -0.740 | -1.296 | 0.000 |
C5 | 0.643 | -1.272 | 0.000 |
H6 | -2.261 | 0.179 | 0.000 |
H7 | 2.277 | 0.225 | 0.000 |
H8 | 1.187 | -2.214 | 0.000 |
S1 | C2 | C3 | N4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
S1 | 1.7411 | 1.7272 | 2.5967 | 2.5476 | 2.4779 | 2.4743 | 3.6074 | C2 | 1.7411 | 2.4249 | 1.3137 | 2.2045 | 1.0871 | 3.4917 | 3.2123 | C3 | 1.7272 | 2.4249 | 2.3368 | 1.3729 | 3.4897 | 1.0847 | 2.1864 | N4 | 2.5967 | 1.3137 | 2.3368 | 1.3834 | 2.1193 | 3.3791 | 2.1343 | C5 | 2.5476 | 2.2045 | 1.3729 | 1.3834 | 3.2470 | 2.2164 | 1.0872 | H6 | 2.4779 | 1.0871 | 3.4897 | 2.1193 | 3.2470 | 4.5386 | 4.1973 | H7 | 2.4743 | 3.4917 | 1.0847 | 3.3791 | 2.2164 | 4.5386 | 2.6714 | H8 | 3.6074 | 3.2123 | 2.1864 | 2.1343 | 1.0872 | 4.1973 | 2.6714 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | N4 | 115.726 | S1 | C2 | H6 | 120.597 | |
S1 | C3 | C5 | 110.002 | S1 | C3 | H7 | 121.577 | |
C2 | S1 | C3 | 88.719 | C2 | N4 | C5 | 109.612 | |
C3 | C5 | N4 | 115.941 | C3 | C5 | H8 | 125.033 | |
N4 | C2 | H6 | 123.677 | N4 | C5 | H8 | 119.026 | |
C5 | C3 | H7 | 128.421 |