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 | -169.448857 |
Energy at 298.15K | -169.452748 |
HF Energy | -168.905362 |
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' | 3874 | 3701 | 73.50 | |||
2 | A' | 3285 | 3138 | 4.46 | |||
3 | A' | 3158 | 3017 | 4.66 | |||
4 | A' | 1723 | 1646 | 0.90 | |||
5 | A' | 1485 | 1419 | 11.03 | |||
6 | A' | 1375 | 1314 | 80.54 | |||
7 | A' | 1210 | 1156 | 7.57 | |||
8 | A' | 936 | 894 | 95.93 | |||
9 | A' | 541 | 517 | 5.97 | |||
10 | A" | 971 | 928 | 35.03 | |||
11 | A" | 794 | 758 | 4.47 | |||
12 | A" | 382 | 365 | 143.71 |
A | B | C |
---|---|---|
2.26575 | 0.39662 | 0.33754 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.137 | -0.028 | 0.000 |
N2 | 0.000 | 0.544 | 0.000 |
O3 | -1.032 | -0.411 | 0.000 |
H4 | 1.249 | -1.109 | 0.000 |
H5 | 2.004 | 0.617 | 0.000 |
H6 | -1.820 | 0.139 | 0.000 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2728 | 2.2019 | 1.0863 | 1.0807 | 2.9620 | N2 | 1.2728 | 1.4060 | 2.0717 | 2.0051 | 1.8650 | O3 | 2.2019 | 1.4060 | 2.3847 | 3.2047 | 0.9619 | H4 | 1.0863 | 2.0717 | 2.3847 | 1.8836 | 3.3133 | H5 | 1.0807 | 2.0051 | 3.2047 | 1.8836 | 3.8540 | H6 | 2.9620 | 1.8650 | 0.9619 | 3.3133 | 3.8540 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 110.465 | N2 | C1 | H4 | 122.650 | |
N2 | C1 | H5 | 116.613 | N2 | O3 | H6 | 102.296 | |
H4 | C1 | H5 | 120.737 |