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 | -132.349846 |
Energy at 298.15K | -132.352605 |
HF Energy | -131.820702 |
Nuclear repulsion energy | 63.258738 |
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' | 3403 | 3224 | 2.24 | |||
2 | A' | 3376 | 3199 | 21.16 | |||
3 | A' | 1785 | 1692 | 9.15 | |||
4 | A' | 1370 | 1298 | 11.53 | |||
5 | A' | 1102 | 1044 | 3.53 | |||
6 | A' | 910 | 862 | 24.16 | |||
7 | A' | 568 | 538 | 88.06 | |||
8 | A" | 3343 | 3168 | 13.54 | |||
9 | A" | 1169 | 1108 | 41.23 | |||
10 | A" | 1004 | 951 | 13.74 | |||
11 | A" | 733 | 695 | 6.24 | |||
12 | A" | 574 | 544 | 5.44 |
A | B | C |
---|---|---|
1.06191 | 0.80870 | 0.48150 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.034 | 0.898 | 0.000 |
C2 | -0.034 | -0.476 | 0.638 |
C3 | -0.034 | -0.476 | -0.638 |
H4 | 0.934 | 1.229 | 0.000 |
H5 | -0.146 | -0.900 | 1.615 |
H6 | -0.146 | -0.900 | -1.615 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5153 | 1.5153 | 1.0234 | 2.4193 | 2.4193 | C2 | 1.5153 | 1.2757 | 2.0624 | 1.0706 | 2.2948 | C3 | 1.5153 | 1.2757 | 2.0624 | 2.2948 | 1.0706 | H4 | 1.0234 | 2.0624 | 2.0624 | 2.8822 | 2.8822 | H5 | 2.4193 | 1.0706 | 2.2948 | 2.8822 | 3.2294 | H6 | 2.4193 | 2.2948 | 1.0706 | 2.8822 | 3.2294 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 65.105 | N1 | C2 | H5 | 137.985 | |
N1 | C3 | C2 | 65.105 | N1 | C3 | H6 | 137.985 | |
C2 | N1 | C3 | 49.789 | C2 | N1 | H4 | 107.066 | |
C2 | C3 | H6 | 155.846 | C3 | N1 | H4 | 107.066 | |
C3 | C2 | H5 | 155.846 |