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 | -149.735152 |
Energy at 298.15K | -149.740559 |
HF Energy | -149.141629 |
Nuclear repulsion energy | 72.289865 |
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 | 3741 | 3493 | 28.56 | |||
2 | A | 3620 | 3380 | 24.16 | |||
3 | A | 3569 | 3332 | 4.57 | |||
4 | A | 3110 | 2904 | 41.52 | |||
5 | A | 1782 | 1664 | 236.43 | |||
6 | A | 1656 | 1546 | 30.95 | |||
7 | A | 1445 | 1349 | 20.66 | |||
8 | A | 1356 | 1266 | 23.05 | |||
9 | A | 1139 | 1063 | 81.16 | |||
10 | A | 1115 | 1041 | 40.02 | |||
11 | A | 1082 | 1010 | 5.91 | |||
12 | A | 836 | 781 | 29.62 | |||
13 | A | 605 | 565 | 270.21 | |||
14 | A | 558 | 521 | 9.41 | |||
15 | A | 414 | 387 | 107.44 |
A | B | C |
---|---|---|
2.22840 | 0.36135 | 0.31331 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.126 | 0.392 | -0.003 |
N2 | 1.140 | -0.145 | -0.080 |
N3 | -1.166 | -0.335 | 0.016 |
H4 | -0.131 | 1.482 | -0.011 |
H5 | 1.876 | 0.398 | 0.333 |
H6 | 1.182 | -1.126 | 0.136 |
H7 | -1.992 | 0.251 | 0.008 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3777 | 1.2688 | 1.0904 | 2.0298 | 2.0087 | 1.8711 | N2 | 1.3777 | 2.3163 | 2.0662 | 1.0030 | 1.0058 | 3.1585 | N3 | 1.2688 | 2.3163 | 2.0912 | 3.1449 | 2.4807 | 1.0126 | H4 | 1.0904 | 2.0662 | 2.0912 | 2.3067 | 2.9241 | 2.2311 | H5 | 2.0298 | 1.0030 | 3.1449 | 2.3067 | 1.6866 | 3.8839 | H6 | 2.0087 | 1.0058 | 2.4807 | 2.9241 | 1.6866 | 3.4622 | H7 | 1.8711 | 3.1585 | 1.0126 | 2.2311 | 3.8839 | 3.4622 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H5 | 116.111 | C1 | N2 | H6 | 113.960 | |
C1 | N3 | H7 | 109.689 | N2 | C1 | N3 | 122.093 | |
N2 | C1 | H4 | 113.171 | N3 | C1 | H4 | 124.671 | |
H5 | N2 | H6 | 114.199 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.076 | |||
2 | N | -0.297 | |||
3 | N | -0.371 | |||
4 | H | 0.094 | |||
5 | H | 0.165 | |||
6 | H | 0.179 | |||
7 | H | 0.154 |
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 |