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 | -169.468754 |
Energy at 298.15K | -169.472728 |
HF Energy | -168.934783 |
Nuclear repulsion energy | 70.517948 |
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' | 3839 | 3695 | ||||
2 | A' | 3513 | 3382 | ||||
3 | A' | 3039 | 2926 | ||||
4 | A' | 1756 | 1690 | ||||
5 | A' | 1457 | 1402 | ||||
6 | A' | 1370 | 1319 | ||||
7 | A' | 1228 | 1182 | ||||
8 | A' | 1080 | 1040 | ||||
9 | A' | 618 | 595 | ||||
10 | A" | 1035 | 996 | ||||
11 | A" | 841 | 809 | ||||
12 | A" | 372 | 358 |
A | B | C |
---|---|---|
2.59479 | 0.36767 | 0.32204 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.378 | 0.000 |
O2 | -1.009 | -0.532 | 0.000 |
N3 | 1.205 | -0.023 | 0.000 |
H4 | -0.335 | 1.427 | 0.000 |
H5 | -1.850 | -0.068 | 0.000 |
H6 | 1.823 | 0.788 | 0.000 |
C1 | O2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3591 | 1.2698 | 1.1010 | 1.9033 | 1.8679 | O2 | 1.3591 | 2.2713 | 2.0724 | 0.9609 | 3.1239 | N3 | 1.2698 | 2.2713 | 2.1149 | 3.0552 | 1.0191 | H4 | 1.1010 | 2.0724 | 2.1149 | 2.1291 | 2.2501 | H5 | 1.9033 | 0.9609 | 3.0552 | 2.1291 | 3.7711 | H6 | 1.8679 | 3.1239 | 1.0191 | 2.2501 | 3.7711 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H5 | 109.038 | C1 | N3 | H6 | 108.898 | |
O2 | C1 | N3 | 119.502 | O2 | C1 | H4 | 114.382 | |
N3 | C1 | H4 | 126.116 |