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 | -169.606528 |
Energy at 298.15K | -169.610455 |
HF Energy | -168.910452 |
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' | 3861 | 3695 | ||||
2 | A' | 3260 | 3119 | ||||
3 | A' | 3145 | 3010 | ||||
4 | A' | 1695 | 1622 | ||||
5 | A' | 1468 | 1405 | ||||
6 | A' | 1360 | 1301 | ||||
7 | A' | 1191 | 1140 | ||||
8 | A' | 928 | 888 | ||||
9 | A' | 531 | 508 | ||||
10 | A" | 992 | 949 | ||||
11 | A" | 799 | 764 | ||||
12 | A" | 422 | 404 |
A | B | C |
---|---|---|
2.27790 | 0.39797 | 0.33878 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.137 | -0.034 | 0.000 |
N2 | 0.000 | 0.542 | 0.000 |
O3 | -1.031 | -0.405 | 0.000 |
H4 | 1.241 | -1.111 | 0.000 |
H5 | 2.001 | 0.608 | 0.000 |
H6 | -1.814 | 0.151 | 0.000 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2743 | 2.1994 | 1.0822 | 1.0765 | 2.9564 | N2 | 1.2743 | 1.4000 | 2.0670 | 2.0019 | 1.8557 | O3 | 2.1994 | 1.4000 | 2.3794 | 3.1968 | 0.9600 | H4 | 1.0822 | 2.0670 | 2.3794 | 1.8796 | 3.3053 | H5 | 1.0765 | 2.0019 | 3.1968 | 1.8796 | 3.8421 | H6 | 2.9564 | 1.8557 | 0.9600 | 3.3053 | 3.8421 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 110.573 | N2 | C1 | H4 | 122.396 | |
N2 | C1 | H5 | 116.521 | N2 | O3 | H6 | 102.067 | |
H4 | C1 | H5 | 121.083 |