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 | -132.015741 |
Energy at 298.15K | -132.019697 |
HF Energy | -131.730175 |
Nuclear repulsion energy | 63.661337 |
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' | 3138 | 3044 | ||||
2 | A' | 3046 | 2954 | ||||
3 | A' | 2985 | 2895 | ||||
4 | A' | 1835 | 1780 | ||||
5 | A' | 1562 | 1515 | ||||
6 | A' | 1452 | 1408 | ||||
7 | A' | 1317 | 1277 | ||||
8 | A' | 1077 | 1045 | ||||
9 | A' | 885 | 858 | ||||
10 | A' | 446 | 433 | ||||
11 | A" | 3114 | 3020 | ||||
12 | A" | 1567 | 1520 | ||||
13 | A" | 1167 | 1131 | ||||
14 | A" | 816 | 792 | ||||
15 | A" | 212 | 206 |
A | B | C |
---|---|---|
1.89469 | 0.34004 | 0.30512 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.490 | 0.000 |
C2 | -0.832 | -0.805 | 0.000 |
N3 | 1.241 | 0.544 | 0.000 |
H4 | -0.593 | 1.419 | 0.000 |
H5 | -0.161 | -1.672 | 0.000 |
H6 | -1.470 | -0.833 | 0.894 |
H7 | -1.470 | -0.833 | -0.894 |
C1 | C2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5394 | 1.2420 | 1.1027 | 2.1679 | 2.1699 | 2.1699 | C2 | 1.5394 | 2.4734 | 2.2374 | 1.0961 | 1.0986 | 1.0986 | N3 | 1.2420 | 2.4734 | 2.0323 | 2.6223 | 3.1689 | 3.1689 | H4 | 1.1027 | 2.2374 | 2.0323 | 3.1214 | 2.5766 | 2.5766 | H5 | 2.1679 | 1.0961 | 2.6223 | 3.1214 | 1.7936 | 1.7936 | H6 | 2.1699 | 1.0986 | 3.1689 | 2.5766 | 1.7936 | 1.7885 | H7 | 2.1699 | 1.0986 | 3.1689 | 2.5766 | 1.7936 | 1.7885 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 109.534 | C1 | C2 | H6 | 109.550 | |
C1 | C2 | H7 | 109.550 | C2 | C1 | N3 | 125.224 | |
C2 | C1 | H4 | 114.724 | N3 | C1 | H4 | 120.051 | |
H5 | C2 | H6 | 109.609 | H5 | C2 | H7 | 109.609 | |
H6 | C2 | H7 | 108.975 |