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 | -95.614278 |
Energy at 298.15K | -95.619900 |
HF Energy | -95.229462 |
Nuclear repulsion energy | 41.577667 |
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' | 3464 | 3387 | ||||
2 | A' | 3072 | 3004 | ||||
3 | A' | 2989 | 2922 | ||||
4 | A' | 1646 | 1609 | ||||
5 | A' | 1481 | 1448 | ||||
6 | A' | 1435 | 1403 | ||||
7 | A' | 1167 | 1141 | ||||
8 | A' | 1053 | 1029 | ||||
9 | A' | 857 | 838 | ||||
10 | A" | 3550 | 3471 | ||||
11 | A" | 3109 | 3040 | ||||
12 | A" | 1500 | 1467 | ||||
13 | A" | 1340 | 1310 | ||||
14 | A" | 963 | 941 | ||||
15 | A" | 303 | 296 |
A | B | C |
---|---|---|
3.37180 | 0.74507 | 0.71748 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.052 | 0.712 | 0.000 |
N2 | 0.052 | -0.767 | 0.000 |
H3 | -0.954 | 1.180 | 0.000 |
H4 | 0.600 | 1.069 | 0.890 |
H5 | 0.600 | 1.069 | -0.890 |
H6 | -0.463 | -1.111 | -0.814 |
H7 | -0.463 | -1.111 | 0.814 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4799 | 1.1099 | 1.1042 | 1.1042 | 2.0622 | 2.0622 | N2 | 1.4799 | 2.1926 | 2.1130 | 2.1130 | 1.0231 | 1.0231 | H3 | 1.1099 | 2.1926 | 1.7941 | 1.7941 | 2.4807 | 2.4807 | H4 | 1.1042 | 2.1130 | 1.7941 | 1.7806 | 2.9642 | 2.4261 | H5 | 1.1042 | 2.1130 | 1.7941 | 1.7806 | 2.4261 | 2.9642 | H6 | 2.0622 | 1.0231 | 2.4807 | 2.9642 | 2.4261 | 1.6290 | H7 | 2.0622 | 1.0231 | 2.4807 | 2.4261 | 2.9642 | 1.6290 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.598 | C1 | N2 | H7 | 109.598 | |
N2 | C1 | H3 | 114.939 | N2 | C1 | H4 | 108.841 | |
N2 | C1 | H5 | 108.841 | H3 | C1 | H4 | 108.253 | |
H3 | C1 | H5 | 108.253 | H4 | C1 | H5 | 107.470 | |
H6 | N2 | H7 | 105.520 |