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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -209.044422 |
Energy at 298.15K | -209.050792 |
HF Energy | -208.796696 |
Nuclear repulsion energy | 121.844500 |
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' | 3779 | 3779 | 49.09 | |||
2 | A' | 3558 | 3558 | 2.57 | |||
3 | A' | 3189 | 3189 | 10.19 | |||
4 | A' | 3087 | 3087 | 4.86 | |||
5 | A' | 1753 | 1753 | 197.93 | |||
6 | A' | 1505 | 1505 | 24.15 | |||
7 | A' | 1462 | 1462 | 62.44 | |||
8 | A' | 1405 | 1405 | 1.45 | |||
9 | A' | 1273 | 1273 | 93.18 | |||
10 | A' | 1117 | 1117 | 170.01 | |||
11 | A' | 1027 | 1027 | 35.24 | |||
12 | A' | 881 | 881 | 1.30 | |||
13 | A' | 552 | 552 | 39.16 | |||
14 | A' | 423 | 423 | 1.40 | |||
15 | A" | 3159 | 3159 | 5.20 | |||
16 | A" | 1494 | 1494 | 6.56 | |||
17 | A" | 1081 | 1081 | 7.98 | |||
18 | A" | 857 | 857 | 21.68 | |||
19 | A" | 642 | 642 | 120.26 | |||
20 | A" | 529 | 529 | 17.79 | |||
21 | A" | 127 | 127 | 0.68 |
A | B | C |
---|---|---|
0.36341 | 0.31138 | 0.17305 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.133 | 0.000 |
C2 | 0.913 | -1.058 | 0.000 |
N3 | 0.287 | 1.370 | 0.000 |
O4 | -1.295 | -0.252 | 0.000 |
H5 | 1.957 | -0.752 | 0.000 |
H6 | 0.717 | -1.674 | 0.879 |
H7 | 0.717 | -1.674 | -0.879 |
H8 | 1.292 | 1.510 | 0.000 |
H9 | -1.808 | 0.568 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5006 | 1.2696 | 1.3509 | 2.1478 | 2.1338 | 2.1338 | 1.8879 | 1.8595 | C2 | 1.5006 | 2.5072 | 2.3502 | 1.0880 | 1.0912 | 1.0912 | 2.5954 | 3.1694 | N3 | 1.2696 | 2.5072 | 2.2653 | 2.7004 | 3.1976 | 3.1976 | 1.0150 | 2.2432 | O4 | 1.3509 | 2.3502 | 2.2653 | 3.2900 | 2.6159 | 2.6159 | 3.1298 | 0.9669 | H5 | 2.1478 | 1.0880 | 2.7004 | 3.2900 | 1.7778 | 1.7778 | 2.3574 | 3.9895 | H6 | 2.1338 | 1.0912 | 3.1976 | 2.6159 | 1.7778 | 1.7578 | 3.3527 | 3.4891 | H7 | 2.1338 | 1.0912 | 3.1976 | 2.6159 | 1.7778 | 1.7578 | 3.3527 | 3.4891 | H8 | 1.8879 | 2.5954 | 1.0150 | 3.1298 | 2.3574 | 3.3527 | 3.3527 | 3.2401 | H9 | 1.8595 | 3.1694 | 2.2432 | 0.9669 | 3.9895 | 3.4891 | 3.4891 | 3.2401 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 111.138 | C1 | C2 | H6 | 109.824 | |
C1 | C2 | H7 | 109.824 | C1 | N3 | H8 | 110.968 | |
C1 | O4 | H9 | 105.499 | C2 | C1 | N3 | 129.480 | |
C2 | C1 | O4 | 110.906 | N3 | C1 | O4 | 119.614 | |
H5 | C2 | H6 | 109.334 | H5 | C2 | H7 | 109.334 | |
H6 | C2 | H7 | 107.305 |