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 | -132.206582 |
Energy at 298.15K | -132.209271 |
HF Energy | -131.772731 |
Nuclear repulsion energy | 62.959621 |
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' | 3416 | 3219 | 1.64 | |||
2 | A' | 3347 | 3154 | 26.17 | |||
3 | A' | 1774 | 1671 | 4.01 | |||
4 | A' | 1416 | 1334 | 15.54 | |||
5 | A' | 1105 | 1041 | 0.93 | |||
6 | A' | 912 | 859 | 22.05 | |||
7 | A' | 533 | 502 | 76.09 | |||
8 | A" | 3358 | 3164 | 10.44 | |||
9 | A" | 1183 | 1114 | 40.03 | |||
10 | A" | 990 | 933 | 15.38 | |||
11 | A" | 704 | 664 | 6.67 | |||
12 | A" | 552 | 520 | 2.31 |
A | B | C |
---|---|---|
1.04732 | 0.80451 | 0.47742 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.034 | 0.901 | 0.000 |
C2 | -0.034 | -0.478 | 0.642 |
C3 | -0.034 | -0.478 | -0.642 |
H4 | 0.943 | 1.229 | 0.000 |
H5 | -0.145 | -0.897 | 1.627 |
H6 | -0.145 | -0.897 | -1.627 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5209 | 1.5209 | 1.0306 | 2.4270 | 2.4270 | C2 | 1.5209 | 1.2840 | 2.0689 | 1.0759 | 2.3098 | C3 | 1.5209 | 1.2840 | 2.0689 | 2.3098 | 1.0759 | H4 | 1.0306 | 2.0689 | 2.0689 | 2.8895 | 2.8895 | H5 | 2.4270 | 1.0759 | 2.3098 | 2.8895 | 3.2535 | H6 | 2.4270 | 2.3098 | 1.0759 | 2.8895 | 3.2535 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 65.032 | N1 | C2 | H5 | 137.673 | |
N1 | C3 | C2 | 65.032 | N1 | C3 | H6 | 137.673 | |
C2 | N1 | C3 | 49.935 | C2 | N1 | H4 | 106.775 | |
C2 | C3 | H6 | 156.249 | C3 | N1 | H4 | 106.775 | |
C3 | C2 | H5 | 156.249 |