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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -169.372907 |
Energy at 298.15K | -169.377324 |
HF Energy | -168.847749 |
Nuclear repulsion energy | 74.867642 |
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 | 3435 | 3289 | 4.29 | |||
2 | A | 3200 | 3064 | 30.34 | |||
3 | A | 3102 | 2970 | 30.65 | |||
4 | A | 1575 | 1508 | 2.25 | |||
5 | A | 1403 | 1343 | 26.20 | |||
6 | A | 1308 | 1252 | 36.66 | |||
7 | A | 1289 | 1234 | 7.19 | |||
8 | A | 1235 | 1183 | 1.98 | |||
9 | A | 1116 | 1069 | 10.70 | |||
10 | A | 995 | 953 | 17.49 | |||
11 | A | 934 | 894 | 32.13 | |||
12 | A | 776 | 743 | 4.76 |
A | B | C |
---|---|---|
0.88644 | 0.81929 | 0.48948 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.694 | -0.324 | 0.017 |
N2 | -0.727 | -0.453 | -0.161 |
O3 | -0.047 | 0.858 | 0.021 |
H4 | 1.143 | -0.606 | 0.971 |
H5 | 1.297 | -0.510 | -0.871 |
H6 | -1.137 | -0.635 | 0.758 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4372 | 1.3949 | 1.0917 | 1.0893 | 1.9995 | N2 | 1.4372 | 1.4881 | 2.1909 | 2.1454 | 1.0231 | O3 | 1.3949 | 1.4881 | 2.1125 | 2.1156 | 1.9897 | H4 | 1.0917 | 2.1909 | 2.1125 | 1.8503 | 2.2901 | H5 | 1.0893 | 2.1454 | 2.1156 | 1.8503 | 2.9316 | H6 | 1.9995 | 1.0231 | 1.9897 | 2.2901 | 2.9316 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.925 | C1 | N2 | H6 | 107.525 | |
C1 | O3 | N2 | 59.702 | N2 | C1 | O3 | 63.373 | |
N2 | C1 | H4 | 119.443 | N2 | C1 | H5 | 115.552 | |
O3 | C1 | H4 | 115.791 | O3 | C1 | H5 | 116.241 | |
O3 | N2 | H6 | 103.248 | H4 | C1 | H5 | 116.067 |