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 | -95.586785 |
Energy at 298.15K | |
HF Energy | -95.225685 |
Nuclear repulsion energy | 41.981951 |
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' | 3578 | 3341 | 0.51 | |||
2 | A' | 3151 | 2942 | 37.81 | |||
3 | A' | 3062 | 2859 | 82.62 | |||
4 | A' | 1713 | 1600 | 34.33 | |||
5 | A' | 1548 | 1445 | 6.47 | |||
6 | A' | 1506 | 1406 | 3.36 | |||
7 | A' | 1207 | 1127 | 11.54 | |||
8 | A' | 1091 | 1018 | 11.46 | |||
9 | A' | 879 | 820 | 174.76 | |||
10 | A" | 3673 | 3430 | 0.94 | |||
11 | A" | 3192 | 2981 | 33.28 | |||
12 | A" | 1566 | 1462 | 2.89 | |||
13 | A" | 1382 | 1290 | 0.06 | |||
14 | A" | 989 | 923 | 0.10 | |||
15 | A" | 323 | 302 | 42.36 |
A | B | C |
---|---|---|
3.46303 | 0.75891 | 0.72844 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.049 | 0.708 | 0.000 |
N2 | 0.049 | -0.758 | 0.000 |
H3 | -0.945 | 1.169 | 0.000 |
H4 | 0.588 | 1.060 | 0.880 |
H5 | 0.588 | 1.060 | -0.880 |
H6 | -0.435 | -1.116 | -0.815 |
H7 | -0.435 | -1.116 | 0.815 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4662 | 1.0964 | 1.0899 | 1.0899 | 2.0556 | 2.0556 | N2 | 1.4662 | 2.1690 | 2.0907 | 2.0907 | 1.0133 | 1.0133 | H3 | 1.0964 | 2.1690 | 1.7708 | 1.7708 | 2.4792 | 2.4792 | H4 | 1.0899 | 2.0907 | 1.7708 | 1.7597 | 2.9418 | 2.4056 | H5 | 1.0899 | 2.0907 | 1.7708 | 1.7597 | 2.4056 | 2.9418 | H6 | 2.0556 | 1.0133 | 2.4792 | 2.9418 | 2.4056 | 1.6296 | H7 | 2.0556 | 1.0133 | 2.4792 | 2.4056 | 2.9418 | 1.6296 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.675 | C1 | N2 | H7 | 110.675 | |
N2 | C1 | H3 | 114.878 | N2 | C1 | H4 | 108.862 | |
N2 | C1 | H5 | 108.862 | H3 | C1 | H4 | 108.179 | |
H3 | C1 | H5 | 108.179 | H4 | C1 | H5 | 107.653 | |
H6 | N2 | H7 | 107.058 |