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 | -169.378885 |
Energy at 298.15K | -169.382578 |
HF Energy | -168.853360 |
Nuclear repulsion energy | 69.793246 |
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' | 3195 | 3097 | 8.15 | |||
2 | A' | 3064 | 2970 | 2.57 | |||
3 | A' | 1531 | 1484 | 18.89 | |||
4 | A' | 1449 | 1404 | 22.23 | |||
5 | A' | 1369 | 1326 | 22.12 | |||
6 | A' | 1157 | 1122 | 14.10 | |||
7 | A' | 898 | 870 | 15.47 | |||
8 | A' | 576 | 558 | 1.78 | |||
9 | A" | 3175 | 3077 | 2.79 | |||
10 | A" | 1454 | 1409 | 11.17 | |||
11 | A" | 977 | 947 | 3.31 | |||
12 | A" | 152 | 147 | 1.11 |
A | B | C |
---|---|---|
1.98540 | 0.38040 | 0.33973 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.959 | -0.552 | 0.000 |
N2 | 0.000 | 0.577 | 0.000 |
O3 | 1.172 | 0.206 | 0.000 |
H4 | -0.436 | -1.519 | 0.000 |
H5 | -1.595 | -0.427 | 0.889 |
H6 | -1.595 | -0.427 | -0.889 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4816 | 2.2620 | 1.0992 | 1.1003 | 1.1003 | N2 | 1.4816 | 1.2297 | 2.1409 | 2.0837 | 2.0837 | O3 | 2.2620 | 1.2297 | 2.3580 | 2.9746 | 2.9746 | H4 | 1.0992 | 2.1409 | 2.3580 | 1.8242 | 1.8242 | H5 | 1.1003 | 2.0837 | 2.9746 | 1.8242 | 1.7778 | H6 | 1.1003 | 2.0837 | 2.9746 | 1.8242 | 1.7778 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 112.757 | N2 | C1 | H4 | 111.240 | |
N2 | C1 | H5 | 106.684 | N2 | C1 | H6 | 106.684 | |
H4 | C1 | H5 | 112.068 | H4 | C1 | H6 | 112.068 | |
H5 | C1 | H6 | 107.780 |