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 | -95.630083 |
Energy at 298.15K | |
HF Energy | -95.226906 |
Nuclear repulsion energy | 41.993399 |
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' | 3553 | 3359 | 0.19 | |||
2 | A' | 3130 | 2960 | 33.55 | |||
3 | A' | 3045 | 2879 | 60.47 | |||
4 | A' | 1701 | 1608 | 21.42 | |||
5 | A' | 1536 | 1452 | 5.39 | |||
6 | A' | 1493 | 1411 | 1.45 | |||
7 | A' | 1211 | 1145 | 11.03 | |||
8 | A' | 1088 | 1029 | 7.04 | |||
9 | A' | 898 | 849 | 139.47 | |||
10 | A" | 3634 | 3436 | 0.39 | |||
11 | A" | 3168 | 2996 | 25.13 | |||
12 | A" | 1553 | 1469 | 2.15 | |||
13 | A" | 1382 | 1307 | 0.06 | |||
14 | A" | 992 | 938 | 0.00 | |||
15 | A" | 321 | 303 | 36.19 |
A | B | C |
---|---|---|
3.44461 | 0.75949 | 0.73162 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.053 | 0.704 | 0.000 |
N2 | 0.053 | -0.762 | 0.000 |
H3 | -0.941 | 1.171 | 0.000 |
H4 | 0.591 | 1.063 | 0.880 |
H5 | 0.591 | 1.063 | -0.880 |
H6 | -0.464 | -1.094 | -0.806 |
H7 | -0.464 | -1.094 | 0.806 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4658 | 1.0983 | 1.0922 | 1.0922 | 2.0372 | 2.0372 | N2 | 1.4658 | 2.1734 | 2.0959 | 2.0959 | 1.0134 | 1.0134 | H3 | 1.0983 | 2.1734 | 1.7707 | 1.7707 | 2.4512 | 2.4512 | H4 | 1.0922 | 2.0959 | 1.7707 | 1.7597 | 2.9339 | 2.4023 | H5 | 1.0922 | 2.0959 | 1.7707 | 1.7597 | 2.4023 | 2.9339 | H6 | 2.0372 | 1.0134 | 2.4512 | 2.9339 | 2.4023 | 1.6119 | H7 | 2.0372 | 1.0134 | 2.4512 | 2.4023 | 2.9339 | 1.6119 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.149 | C1 | N2 | H7 | 109.149 | |
N2 | C1 | H3 | 115.157 | N2 | C1 | H4 | 109.166 | |
N2 | C1 | H5 | 109.166 | H3 | C1 | H4 | 107.869 | |
H3 | C1 | H5 | 107.869 | H4 | C1 | H5 | 107.337 | |
H6 | N2 | H7 | 105.362 |