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 | -95.604262 |
Energy at 298.15K | -95.609903 |
HF Energy | -95.230197 |
Nuclear repulsion energy | 41.766935 |
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' | 3541 | 3541 | 1.04 | |||
2 | A' | 3120 | 3120 | 33.34 | |||
3 | A' | 3037 | 3037 | 71.20 | |||
4 | A' | 1669 | 1669 | 20.10 | |||
5 | A' | 1500 | 1500 | 5.57 | |||
6 | A' | 1457 | 1457 | 2.35 | |||
7 | A' | 1181 | 1181 | 7.89 | |||
8 | A' | 1081 | 1081 | 11.19 | |||
9 | A' | 861 | 861 | 125.78 | |||
10 | A" | 3624 | 3624 | 1.17 | |||
11 | A" | 3156 | 3156 | 29.12 | |||
12 | A" | 1518 | 1518 | 3.57 | |||
13 | A" | 1356 | 1356 | 0.06 | |||
14 | A" | 976 | 976 | 0.04 | |||
15 | A" | 309 | 309 | 32.32 |
A | B | C |
---|---|---|
3.40921 | 0.75183 | 0.72344 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.051 | 0.709 | 0.000 |
N2 | 0.051 | -0.763 | 0.000 |
H3 | -0.951 | 1.175 | 0.000 |
H4 | 0.596 | 1.068 | 0.886 |
H5 | 0.596 | 1.068 | -0.886 |
H6 | -0.454 | -1.111 | -0.812 |
H7 | -0.454 | -1.111 | 0.812 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4721 | 1.1058 | 1.1001 | 1.1001 | 2.0555 | 2.0555 | N2 | 1.4721 | 2.1824 | 2.1058 | 2.1058 | 1.0176 | 1.0176 | H3 | 1.1058 | 2.1824 | 1.7860 | 1.7860 | 2.4763 | 2.4763 | H4 | 1.1001 | 2.1058 | 1.7860 | 1.7720 | 2.9548 | 2.4191 | H5 | 1.1001 | 2.1058 | 1.7860 | 1.7720 | 2.4191 | 2.9548 | H6 | 2.0555 | 1.0176 | 2.4763 | 2.9548 | 2.4191 | 1.6247 | H7 | 2.0555 | 1.0176 | 2.4763 | 2.4191 | 2.9548 | 1.6247 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.956 | C1 | N2 | H7 | 109.956 | |
N2 | C1 | H3 | 114.942 | N2 | C1 | H4 | 109.048 | |
N2 | C1 | H5 | 109.048 | H3 | C1 | H4 | 108.120 | |
H3 | C1 | H5 | 108.120 | H4 | C1 | H5 | 107.298 | |
H6 | N2 | H7 | 105.939 |