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 | 1A |
hartrees | |
---|---|
Energy at 0K | -170.848082 |
Energy at 298.15K | -170.854631 |
HF Energy | -170.146618 |
Nuclear repulsion energy | 82.531766 |
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 | 3878 | 3656 | 33.69 | |||
2 | A | 3672 | 3461 | 11.44 | |||
3 | A | 3569 | 3364 | 3.52 | |||
4 | A | 3186 | 3003 | 18.19 | |||
5 | A | 3104 | 2926 | 41.18 | |||
6 | A | 1670 | 1574 | 31.79 | |||
7 | A | 1538 | 1450 | 0.11 | |||
8 | A | 1440 | 1358 | 28.34 | |||
9 | A | 1403 | 1323 | 0.86 | |||
10 | A | 1376 | 1297 | 7.57 | |||
11 | A | 1178 | 1110 | 50.53 | |||
12 | A | 1125 | 1060 | 25.30 | |||
13 | A | 1029 | 970 | 221.36 | |||
14 | A | 923 | 870 | 3.11 | |||
15 | A | 803 | 757 | 149.98 | |||
16 | A | 482 | 455 | 48.56 | |||
17 | A | 396 | 374 | 83.61 | |||
18 | A | 273 | 257 | 79.92 |
A | B | C |
---|---|---|
1.29978 | 0.32111 | 0.28882 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.219 | -0.159 | -0.020 |
C2 | -0.030 | 0.534 | 0.048 |
O3 | -1.197 | -0.262 | -0.115 |
H4 | 1.291 | -0.700 | -0.870 |
H5 | 1.359 | -0.778 | 0.765 |
H6 | -0.068 | 1.072 | 0.995 |
H7 | -0.078 | 1.253 | -0.763 |
H8 | -1.284 | -0.837 | 0.648 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4301 | 2.4197 | 1.0102 | 1.0098 | 2.0499 | 2.0558 | 2.6776 | C2 | 1.4301 | 1.4214 | 2.0278 | 2.0405 | 1.0895 | 1.0851 | 1.9519 | O3 | 2.4197 | 1.4214 | 2.6365 | 2.7514 | 2.0699 | 1.9918 | 0.9596 | H4 | 1.0102 | 2.0278 | 2.6365 | 1.6388 | 2.9097 | 2.3874 | 2.9923 | H5 | 1.0098 | 2.0405 | 2.7514 | 1.6388 | 2.3474 | 2.9193 | 2.6455 | H6 | 2.0499 | 1.0895 | 2.0699 | 2.9097 | 2.3474 | 1.7669 | 2.2894 | H7 | 2.0558 | 1.0851 | 1.9918 | 2.3874 | 2.9193 | 1.7669 | 2.7953 | H8 | 2.6776 | 1.9519 | 0.9596 | 2.9923 | 2.6455 | 2.2894 | 2.7953 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 116.110 | N1 | C2 | H6 | 108.138 | |
N1 | C2 | H7 | 108.873 | C2 | N1 | H4 | 111.233 | |
C2 | N1 | H5 | 112.363 | C2 | O3 | H8 | 108.569 | |
O3 | C2 | H6 | 110.349 | O3 | C2 | H7 | 104.444 | |
H4 | N1 | H5 | 108.445 | H6 | C2 | H7 | 108.690 |