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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -149.571424 |
Energy at 298.15K | -149.576852 |
HF Energy | -149.092910 |
Nuclear repulsion energy | 71.629352 |
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 | 3713 | 3529 | 24.70 | |||
2 | A | 3580 | 3402 | 18.27 | |||
3 | A | 3531 | 3356 | 1.29 | |||
4 | A | 3110 | 2956 | 57.00 | |||
5 | A | 1750 | 1663 | 185.24 | |||
6 | A | 1617 | 1537 | 27.33 | |||
7 | A | 1413 | 1343 | 16.97 | |||
8 | A | 1348 | 1281 | 18.38 | |||
9 | A | 1126 | 1070 | 87.41 | |||
10 | A | 1111 | 1056 | 23.45 | |||
11 | A | 1053 | 1001 | 1.59 | |||
12 | A | 832 | 790 | 19.12 | |||
13 | A | 660 | 627 | 301.94 | |||
14 | A | 557 | 529 | 5.15 | |||
15 | A | 422 | 402 | 92.94 |
A | B | C |
---|---|---|
2.14145 | 0.35737 | 0.30940 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.122 | 0.401 | -0.003 |
N2 | 1.148 | -0.147 | -0.092 |
N3 | -1.174 | -0.341 | 0.020 |
H4 | -0.115 | 1.506 | -0.018 |
H5 | 1.871 | 0.373 | 0.397 |
H6 | 1.155 | -1.138 | 0.140 |
H7 | -1.998 | 0.270 | 0.001 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3860 | 1.2872 | 1.1053 | 2.0328 | 2.0049 | 1.8799 | N2 | 1.3860 | 2.3331 | 2.0812 | 1.0153 | 1.0184 | 3.1747 | N3 | 1.2872 | 2.3331 | 2.1291 | 3.1499 | 2.4648 | 1.0257 | H4 | 1.1053 | 2.0812 | 2.1291 | 2.3234 | 2.9374 | 2.2518 | H5 | 2.0328 | 1.0153 | 3.1499 | 2.3234 | 1.6916 | 3.8897 | H6 | 2.0049 | 1.0184 | 2.4648 | 2.9374 | 1.6916 | 3.4558 | H7 | 1.8799 | 3.1747 | 1.0257 | 2.2518 | 3.8897 | 3.4558 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H5 | 114.795 | C1 | N2 | H6 | 112.087 | |
C1 | N3 | H7 | 108.207 | N2 | C1 | N3 | 121.519 | |
N2 | C1 | H4 | 112.829 | N3 | C1 | H4 | 125.555 | |
H5 | N2 | H6 | 112.564 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.188 | |||
2 | N | -0.243 | |||
3 | N | -0.327 | |||
4 | H | 0.037 | |||
5 | H | 0.117 | |||
6 | H | 0.127 | |||
7 | H | 0.101 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |