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 | -169.499867 |
Energy at 298.15K | -169.504315 |
HF Energy | -168.877538 |
Nuclear repulsion energy | 75.320964 |
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 | 3501 | 3307 | 0.82 | |||
2 | A | 3246 | 3066 | 19.62 | |||
3 | A | 3148 | 2974 | 25.33 | |||
4 | A | 1577 | 1489 | 1.63 | |||
5 | A | 1393 | 1316 | 26.91 | |||
6 | A | 1319 | 1246 | 31.62 | |||
7 | A | 1291 | 1220 | 13.72 | |||
8 | A | 1255 | 1186 | 0.98 | |||
9 | A | 1123 | 1061 | 8.70 | |||
10 | A | 996 | 941 | 17.57 | |||
11 | A | 955 | 902 | 30.65 | |||
12 | A | 823 | 778 | 4.12 |
A | B | C |
---|---|---|
0.89580 | 0.83032 | 0.49543 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.699 | -0.307 | 0.016 |
N2 | -0.715 | -0.463 | -0.161 |
O3 | -0.067 | 0.850 | 0.022 |
H4 | 1.148 | -0.584 | 0.962 |
H5 | 1.302 | -0.480 | -0.865 |
H6 | -1.106 | -0.654 | 0.758 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4331 | 1.3879 | 1.0830 | 1.0812 | 1.9823 | N2 | 1.4331 | 1.4754 | 2.1783 | 2.1358 | 1.0169 | O3 | 1.3879 | 1.4754 | 2.1014 | 2.1045 | 1.9712 | H4 | 1.0830 | 2.1783 | 2.1014 | 1.8361 | 2.2646 | H5 | 1.0812 | 2.1358 | 2.1045 | 1.8361 | 2.9089 | H6 | 1.9823 | 1.0169 | 1.9712 | 2.2646 | 2.9089 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.981 | C1 | N2 | H6 | 106.789 | |
C1 | O3 | N2 | 59.973 | N2 | C1 | O3 | 63.046 | |
N2 | C1 | H4 | 119.282 | N2 | C1 | H5 | 115.600 | |
O3 | C1 | H4 | 115.974 | O3 | C1 | H5 | 116.384 | |
O3 | N2 | H6 | 102.992 | H4 | C1 | H5 | 116.075 |