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 | -95.726936 |
Energy at 298.15K | |
HF Energy | -95.255788 |
Nuclear repulsion energy | 42.167722 |
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' | 3557 | 3383 | 0.73 | |||
2 | A' | 3103 | 2951 | 28.60 | |||
3 | A' | 3030 | 2882 | 69.73 | |||
4 | A' | 1686 | 1604 | 20.64 | |||
5 | A' | 1534 | 1459 | 5.83 | |||
6 | A' | 1481 | 1409 | 1.91 | |||
7 | A' | 1199 | 1140 | 7.26 | |||
8 | A' | 1088 | 1035 | 12.84 | |||
9 | A' | 854 | 813 | 132.81 | |||
10 | A" | 3624 | 3446 | 2.21 | |||
11 | A" | 3130 | 2976 | 26.18 | |||
12 | A" | 1553 | 1477 | 4.05 | |||
13 | A" | 1372 | 1305 | 0.07 | |||
14 | A" | 984 | 935 | 0.01 | |||
15 | A" | 290 | 276 | 31.50 |
A | B | C |
---|---|---|
3.48547 | 0.76596 | 0.73619 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.050 | 0.703 | 0.000 |
N2 | 0.050 | -0.755 | 0.000 |
H3 | -0.943 | 1.160 | 0.000 |
H4 | 0.587 | 1.060 | 0.876 |
H5 | 0.587 | 1.060 | -0.876 |
H6 | -0.441 | -1.106 | -0.808 |
H7 | -0.441 | -1.106 | 0.808 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4587 | 1.0930 | 1.0874 | 1.0874 | 2.0414 | 2.0414 | N2 | 1.4587 | 2.1574 | 2.0857 | 2.0857 | 1.0087 | 1.0087 | H3 | 1.0930 | 2.1574 | 1.7657 | 1.7657 | 2.4573 | 2.4573 | H4 | 1.0874 | 2.0857 | 1.7657 | 1.7519 | 2.9297 | 2.3982 | H5 | 1.0874 | 2.0857 | 1.7657 | 1.7519 | 2.3982 | 2.9297 | H6 | 2.0414 | 1.0087 | 2.4573 | 2.9297 | 2.3982 | 1.6164 | H7 | 2.0414 | 1.0087 | 2.4573 | 2.3982 | 2.9297 | 1.6164 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.330 | C1 | N2 | H7 | 110.330 | |
N2 | C1 | H3 | 114.695 | N2 | C1 | H4 | 109.138 | |
N2 | C1 | H5 | 109.138 | H3 | C1 | H4 | 108.150 | |
H3 | C1 | H5 | 108.150 | H4 | C1 | H5 | 107.320 | |
H6 | N2 | H7 | 106.504 |