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 | -170.325253 |
Energy at 298.15K | -170.331789 |
HF Energy | -169.995290 |
Nuclear repulsion energy | 80.494286 |
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 | 3707 | 3522 | 5.46 | |||
2 | A | 3627 | 3446 | 3.83 | |||
3 | A | 3581 | 3402 | 2.93 | |||
4 | A | 3196 | 3037 | 29.03 | |||
5 | A | 3088 | 2934 | 58.09 | |||
6 | A | 1759 | 1672 | 36.68 | |||
7 | A | 1568 | 1490 | 0.21 | |||
8 | A | 1452 | 1379 | 25.75 | |||
9 | A | 1415 | 1345 | 2.98 | |||
10 | A | 1377 | 1308 | 4.09 | |||
11 | A | 1176 | 1118 | 57.29 | |||
12 | A | 1122 | 1066 | 26.94 | |||
13 | A | 910 | 865 | 36.65 | |||
14 | A | 909 | 863 | 198.92 | |||
15 | A | 682 | 648 | 288.33 | |||
16 | A | 457 | 434 | 47.97 | |||
17 | A | 437 | 415 | 145.52 | |||
18 | A | 319 | 303 | 131.17 |
A | B | C |
---|---|---|
1.26873 | 0.30007 | 0.27132 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.234 | -0.183 | -0.023 |
C2 | -0.010 | 0.544 | 0.051 |
O3 | -1.253 | -0.257 | -0.113 |
H4 | 1.410 | -0.658 | -0.900 |
H5 | 1.492 | -0.731 | 0.790 |
H6 | -0.041 | 1.086 | 1.005 |
H7 | -0.072 | 1.254 | -0.776 |
H8 | -1.346 | -0.880 | 0.639 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4424 | 2.4897 | 1.0134 | 1.0134 | 2.0720 | 2.0825 | 2.7532 | C2 | 1.4424 | 1.4885 | 2.0895 | 2.1042 | 1.0980 | 1.0910 | 2.0401 | O3 | 2.4897 | 1.4885 | 2.8057 | 2.9285 | 2.1272 | 2.0290 | 0.9812 | H4 | 1.0134 | 2.0895 | 2.8057 | 1.6933 | 2.9631 | 2.4226 | 3.1643 | H5 | 1.0134 | 2.1042 | 2.9285 | 1.6933 | 2.3873 | 2.9727 | 2.8461 | H6 | 2.0720 | 1.0980 | 2.1272 | 2.9631 | 2.3873 | 1.7893 | 2.3885 | H7 | 2.0825 | 1.0910 | 2.0290 | 2.4226 | 2.9727 | 1.7893 | 2.8598 | H8 | 2.7532 | 2.0401 | 0.9812 | 3.1643 | 2.8461 | 2.3885 | 2.8598 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 116.296 | N1 | C2 | H6 | 108.529 | |
N1 | C2 | H7 | 109.793 | C2 | N1 | H4 | 115.501 | |
C2 | N1 | H5 | 116.842 | C2 | O3 | H8 | 109.676 | |
O3 | C2 | H6 | 109.731 | O3 | C2 | H7 | 102.637 | |
H4 | N1 | H5 | 113.327 | H6 | C2 | H7 | 109.642 |