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 | -95.706515 |
Energy at 298.15K | -95.712126 |
HF Energy | -95.255176 |
Nuclear repulsion energy | 41.909776 |
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' | 3490 | 3396 | ||||
2 | A' | 3084 | 3001 | ||||
3 | A' | 3001 | 2921 | ||||
4 | A' | 1658 | 1614 | ||||
5 | A' | 1510 | 1469 | ||||
6 | A' | 1457 | 1418 | ||||
7 | A' | 1176 | 1145 | ||||
8 | A' | 1057 | 1028 | ||||
9 | A' | 852 | 829 | ||||
10 | A" | 3575 | 3479 | ||||
11 | A" | 3121 | 3037 | ||||
12 | A" | 1529 | 1488 | ||||
13 | A" | 1350 | 1314 | ||||
14 | A" | 971 | 945 | ||||
15 | A" | 290 | 282 |
A | B | C |
---|---|---|
3.44510 | 0.75532 | 0.72680 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.051 | 0.709 | 0.000 |
N2 | 0.051 | -0.762 | 0.000 |
H3 | -0.944 | 1.169 | 0.000 |
H4 | 0.591 | 1.063 | 0.880 |
H5 | 0.591 | 1.063 | -0.880 |
H6 | -0.453 | -1.106 | -0.810 |
H7 | -0.453 | -1.106 | 0.810 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4709 | 1.0971 | 1.0914 | 1.0914 | 2.0507 | 2.0507 | N2 | 1.4709 | 2.1728 | 2.0969 | 2.0969 | 1.0148 | 1.0148 | H3 | 1.0971 | 2.1728 | 1.7730 | 1.7730 | 2.4645 | 2.4645 | H4 | 1.0914 | 2.0969 | 1.7730 | 1.7602 | 2.9417 | 2.4086 | H5 | 1.0914 | 2.0969 | 1.7730 | 1.7602 | 2.4086 | 2.9417 | H6 | 2.0507 | 1.0148 | 2.4645 | 2.9417 | 2.4086 | 1.6205 | H7 | 2.0507 | 1.0148 | 2.4645 | 2.4086 | 2.9417 | 1.6205 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.818 | C1 | N2 | H7 | 109.818 | |
N2 | C1 | H3 | 114.798 | N2 | C1 | H4 | 108.940 | |
N2 | C1 | H5 | 108.940 | H3 | C1 | H4 | 108.218 | |
H3 | C1 | H5 | 108.218 | H4 | C1 | H5 | 107.491 | |
H6 | N2 | H7 | 105.958 |