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 | -95.541929 |
Energy at 298.15K | -95.547609 |
HF Energy | -95.208453 |
Nuclear repulsion energy | 41.781308 |
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' | 3454 | 3454 | ||||
2 | A' | 3097 | 3097 | ||||
3 | A' | 3001 | 3001 | ||||
4 | A' | 1721 | 1721 | ||||
5 | A' | 1541 | 1541 | ||||
6 | A' | 1495 | 1495 | ||||
7 | A' | 1215 | 1215 | ||||
8 | A' | 1079 | 1079 | ||||
9 | A' | 916 | 916 | ||||
10 | A" | 3542 | 3542 | ||||
11 | A" | 3137 | 3137 | ||||
12 | A" | 1559 | 1559 | ||||
13 | A" | 1387 | 1387 | ||||
14 | A" | 990 | 990 | ||||
15 | A" | 334 | 334 |
A | B | C |
---|---|---|
3.39609 | 0.75360 | 0.72572 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.053 | 0.707 | 0.000 |
N2 | 0.053 | -0.764 | 0.000 |
H3 | -0.945 | 1.181 | 0.000 |
H4 | 0.597 | 1.061 | 0.885 |
H5 | 0.597 | 1.061 | -0.885 |
H6 | -0.468 | -1.098 | -0.814 |
H7 | -0.468 | -1.098 | 0.814 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4718 | 1.1047 | 1.0970 | 1.0970 | 2.0480 | 2.0480 | N2 | 1.4718 | 2.1862 | 2.0998 | 2.0998 | 1.0222 | 1.0222 | H3 | 1.1047 | 2.1862 | 1.7819 | 1.7819 | 2.4664 | 2.4664 | H4 | 1.0970 | 2.0998 | 1.7819 | 1.7694 | 2.9461 | 2.4084 | H5 | 1.0970 | 2.0998 | 1.7819 | 1.7694 | 2.4084 | 2.9461 | H6 | 2.0480 | 1.0222 | 2.4664 | 2.9461 | 2.4084 | 1.6270 | H7 | 2.0480 | 1.0222 | 2.4664 | 2.4084 | 2.9461 | 1.6270 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.071 | C1 | N2 | H7 | 109.071 | |
N2 | C1 | H3 | 115.367 | N2 | C1 | H4 | 108.784 | |
N2 | C1 | H5 | 108.784 | H3 | C1 | H4 | 108.066 | |
H3 | C1 | H5 | 108.066 | H4 | C1 | H5 | 107.509 | |
H6 | N2 | H7 | 105.471 |