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 | -94.891635 |
Energy at 298.15K | -94.897292 |
HF Energy | -94.680529 |
Nuclear repulsion energy | 41.469438 |
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' | 3455 | 3252 | 3.09 | |||
2 | A' | 3108 | 2926 | 36.14 | |||
3 | A' | 3005 | 2829 | 79.16 | |||
4 | A' | 1775 | 1671 | 16.56 | |||
5 | A' | 1600 | 1506 | 8.93 | |||
6 | A' | 1532 | 1442 | 1.21 | |||
7 | A' | 1206 | 1136 | 8.49 | |||
8 | A' | 1044 | 982 | 5.37 | |||
9 | A' | 803 | 756 | 210.59 | |||
10 | A" | 3545 | 3337 | 1.95 | |||
11 | A" | 3145 | 2961 | 31.55 | |||
12 | A" | 1623 | 1528 | 1.25 | |||
13 | A" | 1402 | 1320 | 0.34 | |||
14 | A" | 1005 | 946 | 0.01 | |||
15 | A" | 332 | 313 | 53.64 |
A | B | C |
---|---|---|
3.42774 | 0.73557 | 0.70421 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.046 | 0.723 | 0.000 |
N2 | 0.046 | -0.770 | 0.000 |
H3 | -0.950 | 1.196 | 0.000 |
H4 | 0.589 | 1.070 | 0.884 |
H5 | 0.589 | 1.070 | -0.884 |
H6 | -0.416 | -1.140 | -0.832 |
H7 | -0.416 | -1.140 | 0.832 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4933 | 1.1028 | 1.0941 | 1.0941 | 2.0917 | 2.0917 | N2 | 1.4933 | 2.2045 | 2.1128 | 2.1128 | 1.0207 | 1.0207 | H3 | 1.1028 | 2.2045 | 1.7792 | 1.7792 | 2.5366 | 2.5366 | H4 | 1.0941 | 2.1128 | 1.7792 | 1.7682 | 2.9729 | 2.4285 | H5 | 1.0941 | 2.1128 | 1.7792 | 1.7682 | 2.4285 | 2.9729 | H6 | 2.0917 | 1.0207 | 2.5366 | 2.9729 | 2.4285 | 1.6632 | H7 | 2.0917 | 1.0207 | 2.5366 | 2.4285 | 2.9729 | 1.6632 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 111.224 | C1 | N2 | H7 | 111.224 | |
N2 | C1 | H3 | 115.428 | N2 | C1 | H4 | 108.507 | |
N2 | C1 | H5 | 108.507 | H3 | C1 | H4 | 108.174 | |
H3 | C1 | H5 | 108.174 | H4 | C1 | H5 | 107.815 | |
H6 | N2 | H7 | 109.125 |