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 H all up | 1A' |
hartrees | |
---|---|
Energy at 0K | -169.466781 |
Energy at 298.15K | -169.470764 |
HF Energy | -168.934735 |
Nuclear repulsion energy | 70.447812 |
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' | 3916 | 3916 | 84.48 | |||
2 | A' | 3562 | 3562 | 8.94 | |||
3 | A' | 3128 | 3128 | 34.98 | |||
4 | A' | 1780 | 1780 | 192.84 | |||
5 | A' | 1440 | 1440 | 18.40 | |||
6 | A' | 1357 | 1357 | 160.84 | |||
7 | A' | 1216 | 1216 | 46.31 | |||
8 | A' | 1080 | 1080 | 188.90 | |||
9 | A' | 613 | 613 | 0.81 | |||
10 | A" | 1039 | 1039 | 2.46 | |||
11 | A" | 839 | 839 | 62.61 | |||
12 | A" | 374 | 374 | 68.90 |
A | B | C |
---|---|---|
2.58946 | 0.36693 | 0.32139 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.379 | 0.000 |
O2 | -1.010 | -0.533 | 0.000 |
N3 | 1.205 | -0.023 | 0.000 |
H4 | -0.327 | 1.431 | 0.000 |
H5 | -1.853 | -0.072 | 0.000 |
H6 | 1.826 | 0.787 | 0.000 |
C1 | O2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3612 | 1.2704 | 1.1009 | 1.9073 | 1.8715 | O2 | 1.3612 | 2.2731 | 2.0791 | 0.9608 | 3.1289 | N3 | 1.2704 | 2.2731 | 2.1118 | 3.0585 | 1.0211 | H4 | 1.1009 | 2.0791 | 2.1118 | 2.1416 | 2.2476 | H5 | 1.9073 | 0.9608 | 3.0585 | 2.1416 | 3.7786 | H6 | 1.8715 | 3.1289 | 1.0211 | 2.2476 | 3.7786 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H5 | 109.228 | C1 | N3 | H6 | 109.032 | |
O2 | C1 | N3 | 119.448 | O2 | C1 | H4 | 114.808 | |
N3 | C1 | H4 | 125.743 |