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 | -132.255373 |
Energy at 298.15K | -132.258007 |
HF Energy | -131.794506 |
Nuclear repulsion energy | 62.379535 |
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' | 3389 | 3284 | 1.99 | |||
2 | A' | 3359 | 3255 | 9.03 | |||
3 | A' | 1721 | 1668 | 9.48 | |||
4 | A' | 1347 | 1305 | 10.97 | |||
5 | A' | 1047 | 1015 | 2.78 | |||
6 | A' | 871 | 844 | 27.77 | |||
7 | A' | 516 | 500 | 77.12 | |||
8 | A" | 3331 | 3228 | 17.86 | |||
9 | A" | 1132 | 1097 | 36.57 | |||
10 | A" | 953 | 924 | 17.42 | |||
11 | A" | 684 | 663 | 4.13 | |||
12 | A" | 518 | 502 | 2.20 |
A | B | C |
---|---|---|
1.02692 | 0.78969 | 0.46815 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.035 | 0.911 | 0.000 |
C2 | -0.035 | -0.482 | 0.649 |
C3 | -0.035 | -0.482 | -0.649 |
H4 | 0.946 | 1.229 | 0.000 |
H5 | -0.138 | -0.908 | 1.640 |
H6 | -0.138 | -0.908 | -1.640 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5369 | 1.5369 | 1.0313 | 2.4507 | 2.4507 | C2 | 1.5369 | 1.2988 | 2.0767 | 1.0827 | 2.3304 | C3 | 1.5369 | 1.2988 | 2.0767 | 2.3304 | 1.0827 | H4 | 1.0313 | 2.0767 | 2.0767 | 2.9034 | 2.9034 | H5 | 2.4507 | 1.0827 | 2.3304 | 2.9034 | 3.2791 | H6 | 2.4507 | 2.3304 | 1.0827 | 2.9034 | 3.2791 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 65.006 | N1 | C2 | H5 | 137.959 | |
N1 | C3 | C2 | 65.006 | N1 | C3 | H6 | 137.959 | |
C2 | N1 | C3 | 49.988 | C2 | N1 | H4 | 106.249 | |
C2 | C3 | H6 | 156.142 | C3 | N1 | H4 | 106.249 | |
C3 | C2 | H5 | 156.142 |