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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -169.408435 |
Energy at 298.15K | -169.412784 |
HF Energy | -168.834477 |
Nuclear repulsion energy | 73.694977 |
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 | 3377 | 3276 | ||||
2 | A | 3196 | 3101 | ||||
3 | A | 3094 | 3002 | ||||
4 | A | 1525 | 1479 | ||||
5 | A | 1344 | 1304 | ||||
6 | A | 1245 | 1208 | ||||
7 | A | 1226 | 1189 | ||||
8 | A | 1207 | 1171 | ||||
9 | A | 1074 | 1042 | ||||
10 | A | 964 | 935 | ||||
11 | A | 887 | 860 | ||||
12 | A | 684 | 664 |
A | B | C |
---|---|---|
0.86685 | 0.78581 | 0.47326 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.668 | -0.383 | 0.017 |
N2 | -0.774 | -0.413 | -0.161 |
O3 | 0.030 | 0.880 | 0.018 |
H4 | 1.098 | -0.697 | 0.979 |
H5 | 1.253 | -0.622 | -0.879 |
H6 | -1.180 | -0.535 | 0.781 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4531 | 1.4145 | 1.0990 | 1.0970 | 2.0047 | N2 | 1.4531 | 1.5329 | 2.2100 | 2.1607 | 1.0327 | O3 | 1.4145 | 1.5329 | 2.1331 | 2.1349 | 2.0114 | H4 | 1.0990 | 2.2100 | 2.1331 | 1.8654 | 2.2920 | H5 | 1.0970 | 2.1607 | 2.1349 | 1.8654 | 2.9463 | H6 | 2.0047 | 1.0327 | 2.0114 | 2.2920 | 2.9463 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.476 | C1 | N2 | H6 | 106.267 | |
C1 | O3 | N2 | 58.915 | N2 | C1 | O3 | 64.609 | |
N2 | C1 | H4 | 119.335 | N2 | C1 | H5 | 115.120 | |
O3 | C1 | H4 | 115.563 | O3 | C1 | H5 | 115.855 | |
O3 | N2 | H6 | 101.469 | H4 | C1 | H5 | 116.301 |