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 | -169.412537 |
Energy at 298.15K | -169.416954 |
HF Energy | -168.869340 |
Nuclear repulsion energy | 74.857202 |
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 | 3450 | 3292 | 2.50 | |||
2 | A | 3231 | 3084 | 24.05 | |||
3 | A | 3134 | 2991 | 27.43 | |||
4 | A | 1587 | 1514 | 2.74 | |||
5 | A | 1362 | 1300 | 17.98 | |||
6 | A | 1299 | 1240 | 32.53 | |||
7 | A | 1279 | 1221 | 8.21 | |||
8 | A | 1256 | 1199 | 3.70 | |||
9 | A | 1118 | 1067 | 11.02 | |||
10 | A | 997 | 952 | 18.33 | |||
11 | A | 923 | 881 | 32.87 | |||
12 | A | 767 | 732 | 4.92 |
A | B | C |
---|---|---|
0.88771 | 0.81755 | 0.48884 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.686 | -0.336 | 0.017 |
N2 | -0.735 | -0.443 | -0.161 |
O3 | -0.030 | 0.861 | 0.021 |
H4 | 1.127 | -0.627 | 0.966 |
H5 | 1.286 | -0.533 | -0.865 |
H6 | -1.141 | -0.612 | 0.762 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4361 | 1.3947 | 1.0865 | 1.0842 | 1.9922 | N2 | 1.4361 | 1.4942 | 2.1841 | 2.1415 | 1.0225 | O3 | 1.3947 | 1.4942 | 2.1088 | 2.1116 | 1.9883 | H4 | 1.0865 | 2.1841 | 2.1088 | 1.8400 | 2.2767 | H5 | 1.0842 | 2.1415 | 2.1116 | 1.8400 | 2.9224 | H6 | 1.9922 | 1.0225 | 1.9883 | 2.2767 | 2.9224 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.802 | C1 | N2 | H6 | 107.051 | |
C1 | O3 | N2 | 59.498 | N2 | C1 | O3 | 63.700 | |
N2 | C1 | H4 | 119.309 | N2 | C1 | H5 | 115.657 | |
O3 | C1 | H4 | 115.849 | O3 | C1 | H5 | 116.261 | |
O3 | N2 | H6 | 102.771 | H4 | C1 | H5 | 115.915 |