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 | -169.535388 |
Energy at 298.15K | -169.539325 |
HF Energy | -168.911044 |
Nuclear repulsion energy |
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' | 3895 | 3666 | 85.38 | |||
2 | A' | 3273 | 3081 | 3.61 | |||
3 | A' | 3146 | 2961 | 4.31 | |||
4 | A' | 1737 | 1635 | 1.52 | |||
5 | A' | 1479 | 1392 | 18.97 | |||
6 | A' | 1380 | 1299 | 72.73 | |||
7 | A' | 1205 | 1134 | 11.87 | |||
8 | A' | 959 | 903 | 97.52 | |||
9 | A' | 540 | 508 | 6.61 | |||
10 | A" | 1003 | 944 | 33.13 | |||
11 | A" | 809 | 761 | 4.23 | |||
12 | A" | 411 | 387 | 127.48 |
A | B | C |
---|---|---|
2.29411 | 0.39961 | 0.34033 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.134 | -0.033 | 0.000 |
N2 | 0.000 | 0.540 | 0.000 |
O3 | -1.029 | -0.403 | 0.000 |
H4 | 1.239 | -1.112 | 0.000 |
H5 | 2.001 | 0.610 | 0.000 |
H6 | -1.814 | 0.146 | 0.000 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2701 | 2.1939 | 1.0846 | 1.0792 | 2.9530 | N2 | 1.2701 | 1.3954 | 2.0648 | 2.0020 | 1.8560 | O3 | 2.1939 | 1.3954 | 2.3754 | 3.1943 | 0.9582 | H4 | 1.0846 | 2.0648 | 2.3754 | 1.8834 | 3.3015 | H5 | 1.0792 | 2.0020 | 3.1943 | 1.8834 | 3.8426 | H6 | 2.9530 | 1.8560 | 0.9582 | 3.3015 | 3.8426 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 110.698 | N2 | C1 | H4 | 122.329 | |
N2 | C1 | H5 | 116.662 | N2 | O3 | H6 | 102.516 | |
H4 | C1 | H5 | 121.009 |