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 | -168.008375 |
Energy at 298.15K | -168.014870 |
HF Energy | -167.863918 |
Nuclear repulsion energy | 79.752707 |
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 | 3859 | 3430 | 44.87 | |||
2 | A | 3776 | 3357 | 14.01 | |||
3 | A | 3589 | 3190 | 14.89 | |||
4 | A | 3489 | 3102 | 2.95 | |||
5 | A | 3359 | 2986 | 13.90 | |||
6 | A | 1922 | 1708 | 3.16 | |||
7 | A | 1686 | 1499 | 1.24 | |||
8 | A | 1634 | 1452 | 11.58 | |||
9 | A | 1540 | 1369 | 1.19 | |||
10 | A | 1526 | 1356 | 29.86 | |||
11 | A | 1282 | 1139 | 0.72 | |||
12 | A | 1249 | 1110 | 9.43 | |||
13 | A | 1180 | 1048 | 54.01 | |||
14 | A | 1004 | 893 | 44.15 | |||
15 | A | 970 | 862 | 5.46 | |||
16 | A | 464 | 413 | 30.31 | |||
17 | A | 402 | 357 | 82.77 | |||
18 | A | 322 | 286 | 36.61 |
A | B | C |
---|---|---|
1.18251 | 0.30454 | 0.27165 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.284 | -0.157 | -0.012 |
C2 | -0.048 | 0.565 | 0.054 |
O3 | -1.223 | -0.280 | -0.128 |
H4 | 1.229 | -0.723 | -0.906 |
H5 | 1.216 | -0.915 | 0.726 |
H6 | -0.078 | 1.117 | 1.024 |
H7 | -0.070 | 1.305 | -0.776 |
H8 | -1.209 | -0.838 | 0.722 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.5165 | 2.5129 | 1.0589 | 1.0600 | 2.1337 | 2.1343 | 2.6869 | C2 | 1.5165 | 1.4588 | 2.0519 | 2.0587 | 1.1164 | 1.1122 | 1.9401 | O3 | 2.5129 | 1.4588 | 2.6105 | 2.6610 | 2.1424 | 2.0643 | 1.0175 | H4 | 1.0589 | 2.0519 | 2.6105 | 1.6425 | 2.9695 | 2.4123 | 2.9339 | H5 | 1.0600 | 2.0587 | 2.6610 | 1.6425 | 2.4274 | 2.9728 | 2.4261 | H6 | 2.1337 | 1.1164 | 2.1424 | 2.9695 | 2.4274 | 1.8093 | 2.2789 | H7 | 2.1343 | 1.1122 | 2.0643 | 2.4123 | 2.9728 | 1.8093 | 2.8523 | H8 | 2.6869 | 1.9401 | 1.0175 | 2.9339 | 2.4261 | 2.2789 | 2.8523 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 115.243 | N1 | C2 | H6 | 107.291 | |
N1 | C2 | H7 | 107.573 | C2 | N1 | H4 | 104.229 | |
C2 | N1 | H5 | 104.678 | C2 | O3 | H8 | 101.672 | |
O3 | C2 | H6 | 111.905 | O3 | C2 | H7 | 106.032 | |
H4 | N1 | H5 | 101.637 | H6 | C2 | H7 | 108.557 |