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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -169.354692 |
Energy at 298.15K | -169.358618 |
HF Energy | -168.848172 |
Nuclear repulsion energy |
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' | 3922 | 3677 | 63.89 | |||
2 | A' | 3339 | 3131 | 7.05 | |||
3 | A' | 3214 | 3013 | 3.33 | |||
4 | A' | 1760 | 1650 | 0.81 | |||
5 | A' | 1501 | 1408 | 11.16 | |||
6 | A' | 1390 | 1303 | 85.42 | |||
7 | A' | 1223 | 1146 | 10.39 | |||
8 | A' | 964 | 904 | 83.66 | |||
9 | A' | 541 | 507 | 6.93 | |||
10 | A" | 994 | 932 | 32.33 | |||
11 | A" | 812 | 761 | 2.73 | |||
12 | A" | 409 | 383 | 146.76 |
A | B | C |
---|---|---|
2.25099 | 0.39723 | 0.33765 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.137 | -0.035 | 0.000 |
N2 | 0.000 | 0.547 | 0.000 |
O3 | -1.031 | -0.406 | 0.000 |
H4 | 1.242 | -1.114 | 0.000 |
H5 | 2.009 | 0.601 | 0.000 |
H6 | -1.823 | 0.141 | 0.000 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2773 | 2.1997 | 1.0840 | 1.0795 | 2.9650 | N2 | 1.2773 | 1.4045 | 2.0739 | 2.0098 | 1.8676 | O3 | 2.1997 | 1.4045 | 2.3806 | 3.2029 | 0.9624 | H4 | 1.0840 | 2.0739 | 2.3806 | 1.8788 | 3.3116 | H5 | 1.0795 | 2.0098 | 3.2029 | 1.8788 | 3.8595 | H6 | 2.9650 | 1.8676 | 0.9624 | 3.3116 | 3.8595 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 110.127 | N2 | C1 | H4 | 122.668 | |
N2 | C1 | H5 | 116.782 | N2 | O3 | H6 | 102.579 | |
H4 | C1 | H5 | 120.550 |