Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -169.415133 |
Energy at 298.15K | -169.418796 |
HF Energy | -168.853432 |
Nuclear repulsion energy | 69.569388 |
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' | 3142 | 3072 | ||||
2 | A' | 3019 | 2952 | ||||
3 | A' | 1571 | 1536 | ||||
4 | A' | 1438 | 1406 | ||||
5 | A' | 1358 | 1328 | ||||
6 | A' | 1140 | 1115 | ||||
7 | A' | 855 | 836 | ||||
8 | A' | 567 | 555 | ||||
9 | A" | 3118 | 3049 | ||||
10 | A" | 1442 | 1410 | ||||
11 | A" | 964 | 943 | ||||
12 | A" | 147 | 144 |
A | B | C |
---|---|---|
1.97270 | 0.37661 | 0.33659 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.959 | -0.570 | 0.000 |
N2 | 0.000 | 0.582 | 0.000 |
O3 | 1.171 | 0.223 | 0.000 |
H4 | -0.419 | -1.533 | 0.000 |
H5 | -1.597 | -0.452 | 0.894 |
H6 | -1.597 | -0.452 | -0.894 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4990 | 2.2729 | 1.1033 | 1.1048 | 1.1048 | N2 | 1.4990 | 1.2244 | 2.1554 | 2.1019 | 2.1019 | O3 | 2.2729 | 1.2244 | 2.3686 | 2.9859 | 2.9859 | H4 | 1.1033 | 2.1554 | 2.3686 | 1.8317 | 1.8317 | H5 | 1.1048 | 2.1019 | 2.9859 | 1.8317 | 1.7884 | H6 | 1.1048 | 2.1019 | 2.9859 | 1.8317 | 1.7884 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 112.748 | N2 | C1 | H4 | 110.926 | |
N2 | C1 | H5 | 106.669 | N2 | C1 | H6 | 106.669 | |
H4 | C1 | H5 | 112.103 | H4 | C1 | H6 | 112.103 | |
H5 | C1 | H6 | 108.065 |