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 H all up | 1A' |
hartrees | |
---|---|
Energy at 0K | -169.368100 |
Energy at 298.15K | -169.372107 |
HF Energy | -168.917950 |
Nuclear repulsion energy | 70.903267 |
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' | 4005 | 3692 | 91.22 | |||
2 | A' | 3631 | 3347 | 3.85 | |||
3 | A' | 3155 | 2908 | 57.37 | |||
4 | A' | 1858 | 1713 | 198.17 | |||
5 | A' | 1487 | 1370 | 26.55 | |||
6 | A' | 1398 | 1288 | 169.81 | |||
7 | A' | 1245 | 1148 | 51.14 | |||
8 | A' | 1116 | 1029 | 186.34 | |||
9 | A' | 633 | 584 | 0.56 | |||
10 | A" | 1095 | 1009 | 6.02 | |||
11 | A" | 865 | 798 | 49.59 | |||
12 | A" | 365 | 336 | 74.49 |
A | B | C |
---|---|---|
2.63728 | 0.37128 | 0.32546 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.372 | 0.000 |
O2 | -1.004 | -0.531 | 0.000 |
N3 | 1.199 | -0.019 | 0.000 |
H4 | -0.333 | 1.421 | 0.000 |
H5 | -1.837 | -0.061 | 0.000 |
H6 | 1.807 | 0.798 | 0.000 |
C1 | O2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3499 | 1.2610 | 1.1015 | 1.8875 | 1.8567 | O2 | 1.3499 | 2.2612 | 2.0647 | 0.9571 | 3.1091 | N3 | 1.2610 | 2.2612 | 2.1031 | 3.0364 | 1.0186 | H4 | 1.1015 | 2.0647 | 2.1031 | 2.1121 | 2.2294 | H5 | 1.8875 | 0.9571 | 3.0364 | 2.1121 | 3.7443 | H6 | 1.8567 | 3.1091 | 1.0186 | 2.2294 | 3.7443 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H5 | 108.606 | C1 | N3 | H6 | 108.608 | |
O2 | C1 | N3 | 119.965 | O2 | C1 | H4 | 114.372 | |
N3 | C1 | H4 | 125.663 |