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 | -132.165501 |
Energy at 298.15K | -132.168353 |
HF Energy | -131.774665 |
Nuclear repulsion energy | 63.513295 |
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' | 3472 | 3207 | 2.09 | |||
2 | A' | 3436 | 3174 | 28.42 | |||
3 | A' | 1872 | 1730 | 4.52 | |||
4 | A' | 1449 | 1339 | 17.73 | |||
5 | A' | 1156 | 1068 | 5.53 | |||
6 | A' | 956 | 883 | 22.76 | |||
7 | A' | 598 | 553 | 81.61 | |||
8 | A" | 3409 | 3149 | 10.50 | |||
9 | A" | 1227 | 1134 | 43.19 | |||
10 | A" | 1034 | 955 | 15.42 | |||
11 | A" | 775 | 715 | 6.25 | |||
12 | A" | 655 | 605 | 3.61 |
A | B | C |
---|---|---|
1.06593 | 0.81953 | 0.48576 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.036 | 0.891 | 0.000 |
C2 | -0.036 | -0.474 | 0.635 |
C3 | -0.036 | -0.474 | -0.635 |
H4 | 0.928 | 1.235 | 0.000 |
H5 | -0.126 | -0.891 | 1.619 |
H6 | -0.126 | -0.891 | -1.619 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5055 | 1.5055 | 1.0234 | 2.4090 | 2.4090 | C2 | 1.5055 | 1.2709 | 2.0621 | 1.0720 | 2.2944 | C3 | 1.5055 | 1.2709 | 2.0621 | 2.2944 | 1.0720 | H4 | 1.0234 | 2.0621 | 2.0621 | 2.8723 | 2.8723 | H5 | 2.4090 | 1.0720 | 2.2944 | 2.8723 | 3.2378 | H6 | 2.4090 | 2.2944 | 1.0720 | 2.8723 | 3.2378 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 65.033 | N1 | C2 | H5 | 137.708 | |
N1 | C3 | C2 | 65.033 | N1 | C3 | H6 | 137.708 | |
C2 | N1 | C3 | 49.935 | C2 | N1 | H4 | 107.729 | |
C2 | C3 | H6 | 156.553 | C3 | N1 | H4 | 107.729 | |
C3 | C2 | H5 | 156.553 |