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 | -169.366284 |
Energy at 298.15K | -169.370726 |
HF Energy | -168.848569 |
Nuclear repulsion energy | 75.137727 |
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 | 3459 | 3304 | 2.93 | |||
2 | A | 3217 | 3072 | 27.19 | |||
3 | A | 3116 | 2976 | 26.71 | |||
4 | A | 1578 | 1508 | 1.83 | |||
5 | A | 1412 | 1349 | 27.42 | |||
6 | A | 1327 | 1268 | 32.33 | |||
7 | A | 1303 | 1244 | 12.61 | |||
8 | A | 1245 | 1189 | 1.32 | |||
9 | A | 1124 | 1073 | 10.51 | |||
10 | A | 1002 | 957 | 17.77 | |||
11 | A | 954 | 911 | 33.04 | |||
12 | A | 818 | 781 | 3.92 |
A | B | C |
---|---|---|
0.89113 | 0.82692 | 0.49346 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.702 | -0.306 | 0.016 |
N2 | -0.713 | -0.465 | -0.162 |
O3 | -0.071 | 0.851 | 0.022 |
H4 | 1.157 | -0.577 | 0.970 |
H5 | 1.310 | -0.474 | -0.871 |
H6 | -1.120 | -0.665 | 0.754 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4349 | 1.3917 | 1.0907 | 1.0884 | 1.9980 | N2 | 1.4349 | 1.4752 | 2.1887 | 2.1433 | 1.0218 | O3 | 1.3917 | 1.4752 | 2.1086 | 2.1119 | 1.9830 | H4 | 1.0907 | 2.1887 | 2.1086 | 1.8498 | 2.2890 | H5 | 1.0884 | 2.1433 | 2.1119 | 1.8498 | 2.9289 | H6 | 1.9980 | 1.0218 | 1.9830 | 2.2890 | 2.9289 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 57.118 | C1 | N2 | H6 | 107.646 | |
C1 | O3 | N2 | 59.983 | N2 | C1 | O3 | 62.899 | |
N2 | C1 | H4 | 119.514 | N2 | C1 | H5 | 115.613 | |
O3 | C1 | H4 | 115.767 | O3 | C1 | H5 | 116.230 | |
O3 | N2 | H6 | 103.661 | H4 | C1 | H5 | 116.181 |