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 | -95.545565 |
Energy at 298.15K | -95.551272 |
HF Energy | -95.231421 |
Nuclear repulsion energy | 42.097183 |
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' | 3603 | 3334 | 1.76 | |||
2 | A' | 3142 | 2908 | 44.69 | |||
3 | A' | 3051 | 2823 | 84.18 | |||
4 | A' | 1779 | 1647 | 34.93 | |||
5 | A' | 1558 | 1442 | 7.13 | |||
6 | A' | 1521 | 1407 | 1.66 | |||
7 | A' | 1231 | 1139 | 15.96 | |||
8 | A' | 1109 | 1026 | 11.29 | |||
9 | A' | 927 | 858 | 170.59 | |||
10 | A" | 3682 | 3407 | 0.13 | |||
11 | A" | 3180 | 2943 | 38.71 | |||
12 | A" | 1577 | 1459 | 3.86 | |||
13 | A" | 1415 | 1309 | 0.06 | |||
14 | A" | 1010 | 935 | 0.01 | |||
15 | A" | 337 | 312 | 45.16 |
A | B | C |
---|---|---|
3.46717 | 0.76348 | 0.73399 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.050 | 0.703 | 0.000 |
N2 | 0.050 | -0.758 | 0.000 |
H3 | -0.944 | 1.167 | 0.000 |
H4 | 0.589 | 1.061 | 0.878 |
H5 | 0.589 | 1.061 | -0.878 |
H6 | -0.444 | -1.101 | -0.810 |
H7 | -0.444 | -1.101 | 0.810 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4615 | 1.0974 | 1.0903 | 1.0903 | 2.0383 | 2.0383 | N2 | 1.4615 | 2.1669 | 2.0905 | 2.0905 | 1.0086 | 1.0086 | H3 | 1.0974 | 2.1669 | 1.7703 | 1.7703 | 2.4593 | 2.4593 | H4 | 1.0903 | 2.0905 | 1.7703 | 1.7555 | 2.9305 | 2.3969 | H5 | 1.0903 | 2.0905 | 1.7703 | 1.7555 | 2.3969 | 2.9305 | H6 | 2.0383 | 1.0086 | 2.4593 | 2.9305 | 2.3969 | 1.6194 | H7 | 2.0383 | 1.0086 | 2.4593 | 2.3969 | 2.9305 | 1.6194 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.853 | C1 | N2 | H7 | 109.853 | |
N2 | C1 | H3 | 114.989 | N2 | C1 | H4 | 109.146 | |
N2 | C1 | H5 | 109.146 | H3 | C1 | H4 | 108.028 | |
H3 | C1 | H5 | 108.028 | H4 | C1 | H5 | 107.230 | |
H6 | N2 | H7 | 106.794 |