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 | -95.647937 |
Energy at 298.15K | |
HF Energy | -95.257571 |
Nuclear repulsion energy | 42.275163 |
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' | 3628 | 3628 | 0.14 | |||
2 | A' | 3161 | 3161 | 35.33 | |||
3 | A' | 3081 | 3081 | 71.96 | |||
4 | A' | 1716 | 1716 | 22.18 | |||
5 | A' | 1553 | 1553 | 5.91 | |||
6 | A' | 1512 | 1512 | 1.96 | |||
7 | A' | 1219 | 1219 | 9.00 | |||
8 | A' | 1109 | 1109 | 13.36 | |||
9 | A' | 880 | 880 | 150.02 | |||
10 | A" | 3707 | 3707 | 2.13 | |||
11 | A" | 3196 | 3196 | 30.12 | |||
12 | A" | 1571 | 1571 | 3.55 | |||
13 | A" | 1395 | 1395 | 0.02 | |||
14 | A" | 1004 | 1004 | 0.01 | |||
15 | A" | 308 | 308 | 35.36 |
A | B | C |
---|---|---|
3.51050 | 0.76889 | 0.73911 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.050 | 0.702 | 0.000 |
N2 | 0.050 | -0.754 | 0.000 |
H3 | -0.940 | 1.159 | 0.000 |
H4 | 0.584 | 1.059 | 0.873 |
H5 | 0.584 | 1.059 | -0.873 |
H6 | -0.440 | -1.103 | -0.805 |
H7 | -0.440 | -1.103 | 0.805 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4561 | 1.0902 | 1.0844 | 1.0844 | 2.0354 | 2.0354 | N2 | 1.4561 | 2.1542 | 2.0823 | 2.0823 | 1.0044 | 1.0044 | H3 | 1.0902 | 2.1542 | 1.7593 | 1.7593 | 2.4520 | 2.4520 | H4 | 1.0844 | 2.0823 | 1.7593 | 1.7467 | 2.9218 | 2.3928 | H5 | 1.0844 | 2.0823 | 1.7593 | 1.7467 | 2.3928 | 2.9218 | H6 | 2.0354 | 1.0044 | 2.4520 | 2.9218 | 2.3928 | 1.6095 | H7 | 2.0354 | 1.0044 | 2.4520 | 2.3928 | 2.9218 | 1.6095 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.281 | C1 | N2 | H7 | 110.281 | |
N2 | C1 | H3 | 114.804 | N2 | C1 | H4 | 109.232 | |
N2 | C1 | H5 | 109.232 | H3 | C1 | H4 | 108.008 | |
H3 | C1 | H5 | 108.008 | H4 | C1 | H5 | 107.298 | |
H6 | N2 | H7 | 106.494 |