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 | -132.189055 |
Energy at 298.15K | -132.191909 |
HF Energy | -131.787720 |
Nuclear repulsion energy | 63.142286 |
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' | 3452 | 3189 | 5.97 | |||
2 | A' | 3447 | 3185 | 19.84 | |||
3 | A' | 1844 | 1704 | 5.41 | |||
4 | A' | 1424 | 1316 | 13.93 | |||
5 | A' | 1140 | 1053 | 5.29 | |||
6 | A' | 935 | 864 | 21.85 | |||
7 | A' | 593 | 548 | 72.35 | |||
8 | A" | 3389 | 3131 | 17.45 | |||
9 | A" | 1210 | 1118 | 38.53 | |||
10 | A" | 1015 | 938 | 14.33 | |||
11 | A" | 790 | 730 | 4.13 | |||
12 | A" | 644 | 595 | 4.71 |
A | B | C |
---|---|---|
1.04822 | 0.81364 | 0.48047 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.037 | 0.896 | 0.000 |
C2 | -0.037 | -0.474 | 0.641 |
C3 | -0.037 | -0.474 | -0.641 |
H4 | 0.936 | 1.222 | 0.000 |
H5 | -0.116 | -0.900 | 1.631 |
H6 | -0.116 | -0.900 | -1.631 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5128 | 1.5128 | 1.0266 | 2.4271 | 2.4271 | C2 | 1.5128 | 1.2823 | 2.0580 | 1.0800 | 2.3126 | C3 | 1.5128 | 1.2823 | 2.0580 | 2.3126 | 1.0800 | H4 | 1.0266 | 2.0580 | 2.0580 | 2.8755 | 2.8755 | H5 | 2.4271 | 1.0800 | 2.3126 | 2.8755 | 3.2611 | H6 | 2.4271 | 2.3126 | 1.0800 | 2.8755 | 3.2611 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 64.924 | N1 | C2 | H5 | 138.198 | |
N1 | C3 | C2 | 64.924 | N1 | C3 | H6 | 138.198 | |
C2 | N1 | C3 | 50.153 | C2 | N1 | H4 | 106.709 | |
C2 | C3 | H6 | 156.358 | C3 | N1 | H4 | 106.709 | |
C3 | C2 | H5 | 156.358 |