Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | 1A |
hartrees | |
---|---|
Energy at 0K | -170.606572 |
Energy at 298.15K | -170.613178 |
HF Energy | -170.092252 |
Nuclear repulsion energy | 81.991898 |
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 | 3869 | 3639 | 26.04 | |||
2 | A | 3711 | 3490 | 9.34 | |||
3 | A | 3597 | 3383 | 2.35 | |||
4 | A | 3238 | 3045 | 23.22 | |||
5 | A | 3141 | 2955 | 47.84 | |||
6 | A | 1705 | 1604 | 41.27 | |||
7 | A | 1556 | 1464 | 0.06 | |||
8 | A | 1450 | 1364 | 42.66 | |||
9 | A | 1413 | 1329 | 1.42 | |||
10 | A | 1380 | 1298 | 3.13 | |||
11 | A | 1180 | 1110 | 53.27 | |||
12 | A | 1121 | 1055 | 24.90 | |||
13 | A | 1012 | 952 | 260.08 | |||
14 | A | 923 | 868 | 3.01 | |||
15 | A | 827 | 778 | 169.28 | |||
16 | A | 482 | 453 | 52.80 | |||
17 | A | 416 | 391 | 110.31 | |||
18 | A | 307 | 288 | 92.18 |
A | B | C |
---|---|---|
1.28809 | 0.31597 | 0.28437 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.226 | -0.163 | -0.022 |
C2 | -0.026 | 0.538 | 0.049 |
O3 | -1.210 | -0.261 | -0.114 |
H4 | 1.296 | -0.704 | -0.875 |
H5 | 1.376 | -0.774 | 0.771 |
H6 | -0.061 | 1.074 | 0.999 |
H7 | -0.077 | 1.252 | -0.768 |
H8 | -1.286 | -0.851 | 0.647 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4363 | 2.4400 | 1.0129 | 1.0125 | 2.0562 | 2.0634 | 2.6898 | C2 | 1.4363 | 1.4378 | 2.0355 | 2.0516 | 1.0914 | 1.0862 | 1.9692 | O3 | 2.4400 | 1.4378 | 2.6562 | 2.7813 | 2.0834 | 1.9998 | 0.9664 | H4 | 1.0129 | 2.0355 | 2.6562 | 1.6491 | 2.9180 | 2.3929 | 3.0010 | H5 | 1.0125 | 2.0516 | 2.7813 | 1.6491 | 2.3524 | 2.9305 | 2.6666 | H6 | 2.0562 | 1.0914 | 2.0834 | 2.9180 | 2.3524 | 1.7759 | 2.3092 | H7 | 2.0634 | 1.0862 | 1.9998 | 2.3929 | 2.9305 | 1.7759 | 2.8087 | H8 | 2.6898 | 1.9692 | 0.9664 | 3.0010 | 2.6666 | 2.3092 | 2.8087 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 116.195 | N1 | C2 | H6 | 108.090 | |
N1 | C2 | H7 | 108.979 | C2 | N1 | H4 | 111.244 | |
C2 | N1 | H5 | 112.664 | C2 | O3 | H8 | 108.387 | |
O3 | C2 | H6 | 110.171 | O3 | C2 | H7 | 103.937 | |
H4 | N1 | H5 | 109.017 | H6 | C2 | H7 | 109.277 |