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 | -95.603179 |
Energy at 298.15K | |
HF Energy | -95.229857 |
Nuclear repulsion energy | 41.678638 |
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' | 3500 | 3372 | 1.56 | |||
2 | A' | 3090 | 2977 | 34.38 | |||
3 | A' | 3008 | 2898 | 72.95 | |||
4 | A' | 1662 | 1602 | 18.70 | |||
5 | A' | 1494 | 1439 | 5.23 | |||
6 | A' | 1451 | 1398 | 2.69 | |||
7 | A' | 1177 | 1134 | 8.09 | |||
8 | A' | 1071 | 1032 | 10.75 | |||
9 | A' | 862 | 830 | 121.65 | |||
10 | A" | 3584 | 3453 | 0.43 | |||
11 | A" | 3126 | 3011 | 30.84 | |||
12 | A" | 1512 | 1456 | 3.21 | |||
13 | A" | 1352 | 1303 | 0.06 | |||
14 | A" | 972 | 936 | 0.08 | |||
15 | A" | 308 | 297 | 31.64 |
A | B | C |
---|---|---|
3.38981 | 0.74912 | 0.72095 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.052 | 0.710 | 0.000 |
N2 | 0.052 | -0.765 | 0.000 |
H3 | -0.954 | 1.177 | 0.000 |
H4 | 0.597 | 1.069 | 0.889 |
H5 | 0.597 | 1.069 | -0.889 |
H6 | -0.457 | -1.112 | -0.814 |
H7 | -0.457 | -1.112 | 0.814 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4748 | 1.1084 | 1.1027 | 1.1027 | 2.0591 | 2.0591 | N2 | 1.4748 | 2.1865 | 2.1093 | 2.1093 | 1.0205 | 1.0205 | H3 | 1.1084 | 2.1865 | 1.7905 | 1.7905 | 2.4793 | 2.4793 | H4 | 1.1027 | 2.1093 | 1.7905 | 1.7772 | 2.9604 | 2.4232 | H5 | 1.1027 | 2.1093 | 1.7905 | 1.7772 | 2.4232 | 2.9604 | H6 | 2.0591 | 1.0205 | 2.4793 | 2.9604 | 2.4232 | 1.6274 | H7 | 2.0591 | 1.0205 | 2.4793 | 2.4232 | 2.9604 | 1.6274 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.877 | C1 | N2 | H7 | 109.877 | |
N2 | C1 | H3 | 114.913 | N2 | C1 | H4 | 108.989 | |
N2 | C1 | H5 | 108.989 | H3 | C1 | H4 | 108.152 | |
H3 | C1 | H5 | 108.152 | H4 | C1 | H5 | 107.394 | |
H6 | N2 | H7 | 105.754 |