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 | -166.808299 |
Energy at 298.15K | -166.812665 |
HF Energy | -166.638202 |
Nuclear repulsion energy | 72.115385 |
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 | 3549 | 3155 | 3.56 | |||
2 | A | 3467 | 3082 | 27.38 | |||
3 | A | 3388 | 3011 | 1.50 | |||
4 | A | 1665 | 1480 | 1.21 | |||
5 | A | 1465 | 1302 | 16.27 | |||
6 | A | 1339 | 1190 | 0.98 | |||
7 | A | 1314 | 1168 | 14.47 | |||
8 | A | 1234 | 1097 | 1.86 | |||
9 | A | 1114 | 990 | 5.46 | |||
10 | A | 1003 | 891 | 8.28 | |||
11 | A | 995 | 884 | 1.34 | |||
12 | A | 956 | 850 | 2.29 |
A | B | C |
---|---|---|
0.82008 | 0.76221 | 0.45411 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.777 | -0.239 | 0.012 |
N2 | -0.697 | -0.550 | -0.173 |
O3 | -0.182 | 0.865 | 0.028 |
H4 | 1.272 | -0.491 | 0.972 |
H5 | 1.412 | -0.347 | -0.888 |
H6 | -1.008 | -0.802 | 0.835 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5178 | 1.4628 | 1.1089 | 1.1075 | 2.0441 | N2 | 1.5178 | 1.5192 | 2.2787 | 2.2370 | 1.0845 | O3 | 1.4628 | 1.5192 | 2.2016 | 2.2025 | 2.0281 | H4 | 1.1089 | 2.2787 | 2.2016 | 1.8709 | 2.3050 | H5 | 1.1075 | 2.2370 | 2.2025 | 1.8709 | 3.0057 | H6 | 2.0441 | 1.0845 | 2.0281 | 2.3050 | 3.0057 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 57.590 | C1 | N2 | H6 | 102.249 | |
C1 | O3 | N2 | 61.157 | N2 | C1 | O3 | 61.252 | |
N2 | C1 | H4 | 119.531 | N2 | C1 | H5 | 116.005 | |
O3 | C1 | H4 | 117.094 | O3 | C1 | H5 | 117.268 | |
O3 | N2 | H6 | 101.008 | H4 | C1 | H5 | 115.154 |