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 H all up | 1A' |
hartrees | |
---|---|
Energy at 0K | -169.681337 |
Energy at 298.15K | -169.685315 |
HF Energy | -168.980125 |
Nuclear repulsion energy | 70.822767 |
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' | 3868 | 3868 | ||||
2 | A' | 3534 | 3534 | ||||
3 | A' | 3072 | 3072 | ||||
4 | A' | 1747 | 1747 | ||||
5 | A' | 1422 | 1422 | ||||
6 | A' | 1343 | 1343 | ||||
7 | A' | 1200 | 1200 | ||||
8 | A' | 1066 | 1066 | ||||
9 | A' | 614 | 614 | ||||
10 | A" | 1035 | 1035 | ||||
11 | A" | 832 | 832 | ||||
12 | A" | 384 | 384 |
A | B | C |
---|---|---|
2.62663 | 0.37046 | 0.32467 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.377 | 0.000 |
O2 | -1.004 | -0.533 | 0.000 |
N3 | 1.199 | -0.019 | 0.000 |
H4 | -0.333 | 1.415 | 0.000 |
H5 | -1.842 | -0.066 | 0.000 |
H6 | 1.815 | 0.787 | 0.000 |
C1 | O2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3551 | 1.2627 | 1.0907 | 1.8946 | 1.8612 | O2 | 1.3551 | 2.2627 | 2.0610 | 0.9591 | 3.1135 | N3 | 1.2627 | 2.2627 | 2.0984 | 3.0417 | 1.0146 | H4 | 1.0907 | 2.0610 | 2.0984 | 2.1152 | 2.2379 | H5 | 1.8946 | 0.9591 | 3.0417 | 2.1152 | 3.7558 | H6 | 1.8612 | 3.1135 | 1.0146 | 2.2379 | 3.7558 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H5 | 108.698 | C1 | N3 | H6 | 109.140 | |
O2 | C1 | N3 | 119.575 | O2 | C1 | H4 | 114.418 | |
N3 | C1 | H4 | 126.007 |