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 | -95.582784 |
Energy at 298.15K | -95.588482 |
HF Energy | -95.221508 |
Nuclear repulsion energy | 42.120190 |
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' | 3611 | 3611 | 0.79 | |||
2 | A' | 3189 | 3189 | 43.08 | |||
3 | A' | 3094 | 3094 | 73.45 | |||
4 | A' | 1725 | 1725 | 23.32 | |||
5 | A' | 1569 | 1569 | 6.27 | |||
6 | A' | 1523 | 1523 | 2.92 | |||
7 | A' | 1227 | 1227 | 12.14 | |||
8 | A' | 1109 | 1109 | 7.94 | |||
9 | A' | 904 | 904 | 158.67 | |||
10 | A" | 3698 | 3698 | 0.06 | |||
11 | A" | 3231 | 3231 | 33.36 | |||
12 | A" | 1587 | 1587 | 1.41 | |||
13 | A" | 1402 | 1402 | 0.02 | |||
14 | A" | 1003 | 1003 | 0.12 | |||
15 | A" | 339 | 339 | 43.46 |
A | B | C |
---|---|---|
3.47271 | 0.76386 | 0.73507 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.052 | 0.703 | 0.000 |
N2 | 0.052 | -0.759 | 0.000 |
H3 | -0.938 | 1.169 | 0.000 |
H4 | 0.588 | 1.058 | 0.876 |
H5 | 0.588 | 1.058 | -0.876 |
H6 | -0.456 | -1.096 | -0.807 |
H7 | -0.456 | -1.096 | 0.807 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4620 | 1.0939 | 1.0869 | 1.0869 | 2.0357 | 2.0357 | N2 | 1.4620 | 2.1671 | 2.0871 | 2.0871 | 1.0108 | 1.0108 | H3 | 1.0939 | 2.1671 | 1.7634 | 1.7634 | 2.4521 | 2.4521 | H4 | 1.0869 | 2.0871 | 1.7634 | 1.7524 | 2.9257 | 2.3943 | H5 | 1.0869 | 2.0871 | 1.7634 | 1.7524 | 2.3943 | 2.9257 | H6 | 2.0357 | 1.0108 | 2.4521 | 2.9257 | 2.3943 | 1.6135 | H7 | 2.0357 | 1.0108 | 2.4521 | 2.3943 | 2.9257 | 1.6135 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.468 | C1 | N2 | H7 | 109.468 | |
N2 | C1 | H3 | 115.210 | N2 | C1 | H4 | 109.047 | |
N2 | C1 | H5 | 109.047 | H3 | C1 | H4 | 107.917 | |
H3 | C1 | H5 | 107.917 | H4 | C1 | H5 | 107.435 | |
H6 | N2 | H7 | 105.902 |