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 | -169.576753 |
Energy at 298.15K | -169.580681 |
HF Energy | -168.923363 |
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' | 3853 | 3655 | 104.05 | |||
2 | A' | 3301 | 3131 | 1.29 | |||
3 | A' | 3157 | 2994 | 3.28 | |||
4 | A' | 1679 | 1593 | 5.01 | |||
5 | A' | 1457 | 1382 | 12.84 | |||
6 | A' | 1347 | 1278 | 76.02 | |||
7 | A' | 1185 | 1124 | 9.50 | |||
8 | A' | 939 | 891 | 106.09 | |||
9 | A' | 535 | 508 | 6.59 | |||
10 | A" | 976 | 926 | 34.01 | |||
11 | A" | 808 | 766 | 6.23 | |||
12 | A" | 423 | 401 | 125.83 |
A | B | C |
---|---|---|
2.28028 | 0.39998 | 0.34029 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.135 | -0.037 | 0.000 |
N2 | 0.000 | 0.541 | 0.000 |
O3 | -1.028 | -0.402 | 0.000 |
H4 | 1.233 | -1.116 | 0.000 |
H5 | 1.996 | 0.611 | 0.000 |
H6 | -1.813 | 0.153 | 0.000 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2737 | 2.1940 | 1.0834 | 1.0772 | 2.9540 | N2 | 1.2737 | 1.3951 | 2.0650 | 1.9974 | 1.8540 | O3 | 2.1940 | 1.3951 | 2.3711 | 3.1894 | 0.9606 | H4 | 1.0834 | 2.0650 | 2.3711 | 1.8875 | 3.2991 | H5 | 1.0772 | 1.9974 | 3.1894 | 1.8875 | 3.8365 | H6 | 2.9540 | 1.8540 | 0.9606 | 3.2991 | 3.8365 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 110.507 | N2 | C1 | H4 | 122.147 | |
N2 | C1 | H5 | 116.094 | N2 | O3 | H6 | 102.239 | |
H4 | C1 | H5 | 121.759 |