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 | -95.788693 |
Energy at 298.15K | |
HF Energy | -95.260899 |
Nuclear repulsion energy | 42.134417 |
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' | 3525 | 3403 | ||||
2 | A' | 3096 | 2989 | ||||
3 | A' | 3014 | 2910 | ||||
4 | A' | 1673 | 1616 | ||||
5 | A' | 1515 | 1463 | ||||
6 | A' | 1466 | 1415 | ||||
7 | A' | 1188 | 1147 | ||||
8 | A' | 1076 | 1039 | ||||
9 | A' | 861 | 832 | ||||
10 | A" | 3605 | 3481 | ||||
11 | A" | 3132 | 3024 | ||||
12 | A" | 1532 | 1480 | ||||
13 | A" | 1360 | 1314 | ||||
14 | A" | 980 | 946 | ||||
15 | A" | 299 | 289 |
A | B | C |
---|---|---|
3.48073 | 0.76411 | 0.73514 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.051 | 0.703 | 0.000 |
N2 | 0.051 | -0.757 | 0.000 |
H3 | -0.940 | 1.165 | 0.000 |
H4 | 0.589 | 1.060 | 0.875 |
H5 | 0.589 | 1.060 | -0.875 |
H6 | -0.449 | -1.101 | -0.807 |
H7 | -0.449 | -1.101 | 0.807 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4610 | 1.0931 | 1.0873 | 1.0873 | 2.0393 | 2.0393 | N2 | 1.4610 | 2.1628 | 2.0874 | 2.0874 | 1.0097 | 1.0097 | H3 | 1.0931 | 2.1628 | 1.7649 | 1.7649 | 2.4554 | 2.4554 | H4 | 1.0873 | 2.0874 | 1.7649 | 1.7503 | 2.9287 | 2.3984 | H5 | 1.0873 | 2.0874 | 1.7649 | 1.7503 | 2.3984 | 2.9287 | H6 | 2.0393 | 1.0097 | 2.4554 | 2.9287 | 2.3984 | 1.6139 | H7 | 2.0393 | 1.0097 | 2.4554 | 2.3984 | 2.9287 | 1.6139 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.919 | C1 | N2 | H7 | 109.919 | |
N2 | C1 | H3 | 114.970 | N2 | C1 | H4 | 109.119 | |
N2 | C1 | H5 | 109.119 | H3 | C1 | H4 | 108.081 | |
H3 | C1 | H5 | 108.081 | H4 | C1 | H5 | 107.196 | |
H6 | N2 | H7 | 106.113 |