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 | -167.328461 |
Energy at 298.15K | -167.331968 |
HF Energy | -167.256298 |
Nuclear repulsion energy | 66.743039 |
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' | 3526 | 3526 | 0.81 | |||
2 | A' | 3326 | 3326 | 2.18 | |||
3 | A' | 1663 | 1663 | 5.56 | |||
4 | A' | 1533 | 1533 | 3.81 | |||
5 | A' | 1487 | 1487 | 7.66 | |||
6 | A' | 1158 | 1158 | 16.96 | |||
7 | A' | 890 | 890 | 15.67 | |||
8 | A' | 524 | 524 | 0.07 | |||
9 | A" | 3521 | 3521 | 0.00 | |||
10 | A" | 1659 | 1659 | 4.50 | |||
11 | A" | 1010 | 1010 | 0.22 | |||
12 | A" | 139 | 139 | 1.34 |
A | B | C |
---|---|---|
1.74596 | 0.35059 | 0.30940 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.003 | -0.591 | 0.000 |
N2 | 0.000 | 0.638 | 0.000 |
O3 | 1.219 | 0.205 | 0.000 |
H4 | -0.458 | -1.550 | 0.000 |
H5 | -1.636 | -0.503 | 0.898 |
H6 | -1.636 | -0.503 | -0.898 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5865 | 2.3602 | 1.1026 | 1.1022 | 1.1022 | N2 | 1.5865 | 1.2934 | 2.2353 | 2.1872 | 2.1872 | O3 | 2.3602 | 1.2934 | 2.4272 | 3.0750 | 3.0750 | H4 | 1.1026 | 2.2353 | 2.4272 | 1.8137 | 1.8137 | H5 | 1.1022 | 2.1872 | 3.0750 | 1.8137 | 1.7965 | H6 | 1.1022 | 2.1872 | 3.0750 | 1.8137 | 1.7965 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 109.652 | N2 | C1 | H4 | 111.170 | |
N2 | C1 | H5 | 107.504 | N2 | C1 | H6 | 107.504 | |
H4 | C1 | H5 | 110.690 | H4 | C1 | H6 | 110.690 | |
H5 | C1 | H6 | 109.165 |