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 | -95.696955 |
Energy at 298.15K | -95.702589 |
HF Energy | -95.252932 |
Nuclear repulsion energy | 41.962628 |
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' | 3499 | 3319 | ||||
2 | A' | 3079 | 2921 | ||||
3 | A' | 2995 | 2842 | ||||
4 | A' | 1666 | 1581 | ||||
5 | A' | 1507 | 1430 | ||||
6 | A' | 1457 | 1383 | ||||
7 | A' | 1187 | 1126 | ||||
8 | A' | 1065 | 1011 | ||||
9 | A' | 877 | 832 | ||||
10 | A" | 3580 | 3396 | ||||
11 | A" | 3115 | 2954 | ||||
12 | A" | 1528 | 1449 | ||||
13 | A" | 1359 | 1289 | ||||
14 | A" | 976 | 926 | ||||
15 | A" | 300 | 285 |
A | B | C |
---|---|---|
3.44740 | 0.75725 | 0.72966 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.053 | 0.706 | 0.000 |
N2 | 0.053 | -0.763 | 0.000 |
H3 | -0.941 | 1.171 | 0.000 |
H4 | 0.592 | 1.063 | 0.878 |
H5 | 0.592 | 1.063 | -0.878 |
H6 | -0.463 | -1.096 | -0.806 |
H7 | -0.463 | -1.096 | 0.806 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4688 | 1.0972 | 1.0910 | 1.0910 | 2.0408 | 2.0408 | N2 | 1.4688 | 2.1743 | 2.0966 | 2.0966 | 1.0137 | 1.0137 | H3 | 1.0972 | 2.1743 | 1.7706 | 1.7706 | 2.4537 | 2.4537 | H4 | 1.0910 | 2.0966 | 1.7706 | 1.7567 | 2.9351 | 2.4045 | H5 | 1.0910 | 2.0966 | 1.7706 | 1.7567 | 2.4045 | 2.9351 | H6 | 2.0408 | 1.0137 | 2.4537 | 2.9351 | 2.4045 | 1.6127 | H7 | 2.0408 | 1.0137 | 2.4537 | 2.4045 | 2.9351 | 1.6127 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.213 | C1 | N2 | H7 | 109.213 | |
N2 | C1 | H3 | 115.088 | N2 | C1 | H4 | 109.091 | |
N2 | C1 | H5 | 109.091 | H3 | C1 | H4 | 108.029 | |
H3 | C1 | H5 | 108.029 | H4 | C1 | H5 | 107.234 | |
H6 | N2 | H7 | 105.403 |