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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -133.047657 |
Energy at 298.15K | -133.051481 |
HF Energy | -132.518505 |
Nuclear repulsion energy | 63.916541 |
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' | 3159 | 3020 | ||||
2 | A' | 3055 | 2921 | ||||
3 | A' | 3013 | 2881 | ||||
4 | A' | 1712 | 1637 | ||||
5 | A' | 1494 | 1429 | ||||
6 | A' | 1415 | 1353 | ||||
7 | A' | 1268 | 1212 | ||||
8 | A' | 1065 | 1018 | ||||
9 | A' | 915 | 875 | ||||
10 | A' | 436 | 417 | ||||
11 | A" | 3132 | 2994 | ||||
12 | A" | 1484 | 1419 | ||||
13 | A" | 1071 | 1024 | ||||
14 | A" | 743 | 711 | ||||
15 | A" | 156 | 149 |
A | B | C |
---|---|---|
1.87698 | 0.34669 | 0.30964 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.489 | 0.000 |
C2 | -0.845 | -0.769 | 0.000 |
N3 | 1.254 | 0.493 | 0.000 |
H4 | -0.530 | 1.451 | 0.000 |
H5 | -0.207 | -1.653 | 0.000 |
H6 | -1.484 | -0.783 | 0.886 |
H7 | -1.484 | -0.783 | -0.886 |
C1 | C2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5155 | 1.2540 | 1.0989 | 2.1514 | 2.1459 | 2.1459 | C2 | 1.5155 | 2.4494 | 2.2425 | 1.0898 | 1.0923 | 1.0923 | N3 | 1.2540 | 2.4494 | 2.0254 | 2.5960 | 3.1481 | 3.1481 | H4 | 1.0989 | 2.2425 | 2.0254 | 3.1206 | 2.5857 | 2.5857 | H5 | 2.1514 | 1.0898 | 2.5960 | 3.1206 | 1.7808 | 1.7808 | H6 | 2.1459 | 1.0923 | 3.1481 | 2.5857 | 1.7808 | 1.7714 | H7 | 2.1459 | 1.0923 | 3.1481 | 2.5857 | 1.7808 | 1.7714 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.270 | C1 | C2 | H6 | 109.684 | |
C1 | C2 | H7 | 109.684 | C2 | C1 | N3 | 124.091 | |
C2 | C1 | H4 | 117.238 | N3 | C1 | H4 | 118.671 | |
H5 | C2 | H6 | 109.402 | H5 | C2 | H7 | 109.402 | |
H6 | C2 | H7 | 108.370 |