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 | -168.218079 |
Energy at 298.15K | -168.222320 |
HF Energy | -167.842297 |
Nuclear repulsion energy | 70.509756 |
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 | 3215 | 3146 | ||||
2 | A | 3168 | 3101 | ||||
3 | A | 3103 | 3037 | ||||
4 | A | 1591 | 1558 | ||||
5 | A | 1358 | 1330 | ||||
6 | A | 1202 | 1176 | ||||
7 | A | 1167 | 1143 | ||||
8 | A | 1052 | 1030 | ||||
9 | A | 1033 | 1011 | ||||
10 | A | 942 | 922 | ||||
11 | A | 734 | 719 | ||||
12 | A | 656 | 642 |
A | B | C |
---|---|---|
0.80095 | 0.70972 | 0.42665 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.656 | -0.471 | 0.019 |
N2 | -0.850 | -0.370 | -0.157 |
O3 | 0.128 | 0.930 | 0.011 |
H4 | 1.061 | -0.822 | 0.969 |
H5 | 1.184 | -0.788 | -0.876 |
H6 | -1.255 | -0.408 | 0.807 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5196 | 1.4975 | 1.0904 | 1.0867 | 2.0679 | N2 | 1.5196 | 1.6347 | 2.2635 | 2.1973 | 1.0465 | O3 | 1.4975 | 1.6347 | 2.2040 | 2.2034 | 2.0820 | H4 | 1.0904 | 2.2635 | 2.2040 | 1.8498 | 2.3579 | H5 | 1.0867 | 2.1973 | 2.2034 | 1.8498 | 2.9875 | H6 | 2.0679 | 1.0465 | 2.0820 | 2.3579 | 2.9875 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.544 | C1 | N2 | H6 | 105.912 | |
C1 | O3 | N2 | 57.845 | N2 | C1 | O3 | 65.611 | |
N2 | C1 | H4 | 119.367 | N2 | C1 | H5 | 113.900 | |
O3 | C1 | H4 | 115.889 | O3 | C1 | H5 | 116.094 | |
O3 | N2 | H6 | 99.544 | H4 | C1 | H5 | 116.344 |