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 | -95.646796 |
Energy at 298.15K | |
HF Energy | -95.227097 |
Nuclear repulsion energy | 42.084205 |
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' | 3566 | 3358 | 0.18 | |||
2 | A' | 3144 | 2960 | 33.22 | |||
3 | A' | 3056 | 2878 | 60.64 | |||
4 | A' | 1709 | 1609 | 21.66 | |||
5 | A' | 1550 | 1459 | 5.59 | |||
6 | A' | 1500 | 1412 | 1.46 | |||
7 | A' | 1216 | 1145 | 10.18 | |||
8 | A' | 1099 | 1035 | 7.63 | |||
9 | A' | 899 | 846 | 142.31 | |||
10 | A" | 3648 | 3435 | 0.52 | |||
11 | A" | 3182 | 2996 | 24.70 | |||
12 | A" | 1568 | 1476 | 2.25 | |||
13 | A" | 1387 | 1306 | 0.08 | |||
14 | A" | 999 | 941 | 0.00 | |||
15 | A" | 322 | 303 | 36.36 |
A | B | C |
---|---|---|
3.46083 | 0.76302 | 0.73482 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.052 | 0.702 | 0.000 |
N2 | 0.052 | -0.759 | 0.000 |
H3 | -0.940 | 1.168 | 0.000 |
H4 | 0.590 | 1.061 | 0.878 |
H5 | 0.590 | 1.061 | -0.878 |
H6 | -0.460 | -1.095 | -0.805 |
H7 | -0.460 | -1.095 | 0.805 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4618 | 1.0962 | 1.0899 | 1.0899 | 2.0348 | 2.0348 | N2 | 1.4618 | 2.1679 | 2.0912 | 2.0912 | 1.0118 | 1.0118 | H3 | 1.0962 | 2.1679 | 1.7672 | 1.7672 | 2.4490 | 2.4490 | H4 | 1.0899 | 2.0912 | 1.7672 | 1.7552 | 2.9295 | 2.3990 | H5 | 1.0899 | 2.0912 | 1.7672 | 1.7552 | 2.3990 | 2.9295 | H6 | 2.0348 | 1.0118 | 2.4490 | 2.9295 | 2.3990 | 1.6104 | H7 | 2.0348 | 1.0118 | 2.4490 | 2.3990 | 2.9295 | 1.6104 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.344 | C1 | N2 | H7 | 109.344 | |
N2 | C1 | H3 | 115.136 | N2 | C1 | H4 | 109.209 | |
N2 | C1 | H5 | 109.209 | H3 | C1 | H4 | 107.872 | |
H3 | C1 | H5 | 107.872 | H4 | C1 | H5 | 107.260 | |
H6 | N2 | H7 | 105.470 |