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 | -170.803371 |
Energy at 298.15K | -170.809929 |
HF Energy | -170.146524 |
Nuclear repulsion energy | 82.401394 |
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 | 3898 | 3718 | 26.35 | |||
2 | A | 3638 | 3469 | 4.96 | |||
3 | A | 3550 | 3386 | 1.97 | |||
4 | A | 3143 | 2997 | 22.88 | |||
5 | A | 3070 | 2927 | 45.29 | |||
6 | A | 1686 | 1608 | 29.16 | |||
7 | A | 1538 | 1467 | 0.04 | |||
8 | A | 1448 | 1381 | 37.96 | |||
9 | A | 1408 | 1343 | 0.52 | |||
10 | A | 1393 | 1329 | 6.02 | |||
11 | A | 1179 | 1125 | 40.90 | |||
12 | A | 1126 | 1074 | 31.15 | |||
13 | A | 1050 | 1001 | 215.01 | |||
14 | A | 923 | 881 | 3.31 | |||
15 | A | 836 | 798 | 134.75 | |||
16 | A | 485 | 463 | 45.04 | |||
17 | A | 387 | 369 | 85.53 | |||
18 | A | 273 | 260 | 75.64 |
A | B | C |
---|---|---|
1.28940 | 0.32075 | 0.28811 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.224 | -0.159 | -0.019 |
C2 | -0.033 | 0.537 | 0.047 |
O3 | -1.194 | -0.266 | -0.116 |
H4 | 1.285 | -0.705 | -0.868 |
H5 | 1.347 | -0.785 | 0.765 |
H6 | -0.075 | 1.076 | 0.996 |
H7 | -0.078 | 1.258 | -0.766 |
H8 | -1.289 | -0.830 | 0.652 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4378 | 2.4224 | 1.0117 | 1.0115 | 2.0595 | 2.0640 | 2.6861 | C2 | 1.4378 | 1.4209 | 2.0293 | 2.0416 | 1.0926 | 1.0882 | 1.9521 | O3 | 2.4224 | 1.4209 | 2.6281 | 2.7398 | 2.0720 | 1.9974 | 0.9578 | H4 | 1.0117 | 2.0293 | 2.6281 | 1.6364 | 2.9154 | 2.3925 | 2.9921 | H5 | 1.0115 | 2.0416 | 2.7398 | 1.6364 | 2.3540 | 2.9244 | 2.6391 | H6 | 2.0595 | 1.0926 | 2.0720 | 2.9154 | 2.3540 | 1.7717 | 2.2866 | H7 | 2.0640 | 1.0882 | 1.9974 | 2.3925 | 2.9244 | 1.7717 | 2.7994 | H8 | 2.6861 | 1.9521 | 0.9578 | 2.9921 | 2.6391 | 2.2866 | 2.7994 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 115.855 | N1 | C2 | H6 | 108.184 | |
N1 | C2 | H7 | 108.806 | C2 | N1 | H4 | 110.681 | |
C2 | N1 | H5 | 111.755 | C2 | O3 | H8 | 108.737 | |
O3 | C2 | H6 | 110.367 | O3 | C2 | H7 | 104.738 | |
H4 | N1 | H5 | 107.956 | H6 | C2 | H7 | 108.664 |