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 | -169.592240 |
Energy at 298.15K | -169.596233 |
HF Energy | -168.980965 |
Nuclear repulsion energy | 71.056436 |
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' | 3936 | 3936 | 87.90 | |||
2 | A' | 3580 | 3580 | 9.98 | |||
3 | A' | 3108 | 3108 | 39.46 | |||
4 | A' | 1802 | 1802 | 185.70 | |||
5 | A' | 1454 | 1454 | 15.56 | |||
6 | A' | 1364 | 1364 | 165.34 | |||
7 | A' | 1221 | 1221 | 39.52 | |||
8 | A' | 1088 | 1088 | 201.91 | |||
9 | A' | 626 | 626 | 1.01 | |||
10 | A" | 1066 | 1066 | 3.60 | |||
11 | A" | 850 | 850 | 58.49 | |||
12 | A" | 374 | 374 | 70.60 |
A | B | C |
---|---|---|
2.66028 | 0.37227 | 0.32657 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.373 | 0.000 |
O2 | -1.001 | -0.534 | 0.000 |
N3 | 1.195 | -0.014 | 0.000 |
H4 | -0.331 | 1.412 | 0.000 |
H5 | -1.840 | -0.077 | 0.000 |
H6 | 1.809 | 0.792 | 0.000 |
C1 | O2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3506 | 1.2563 | 1.0905 | 1.8943 | 1.8568 | O2 | 1.3506 | 2.2566 | 2.0580 | 0.9557 | 3.1066 | N3 | 1.2563 | 2.2566 | 2.0889 | 3.0360 | 1.0126 | H4 | 1.0905 | 2.0580 | 2.0889 | 2.1200 | 2.2284 | H5 | 1.8943 | 0.9557 | 3.0360 | 2.1200 | 3.7511 | H6 | 1.8568 | 3.1066 | 1.0126 | 2.2284 | 3.7511 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H5 | 109.249 | C1 | N3 | H6 | 109.373 | |
O2 | C1 | N3 | 119.870 | O2 | C1 | H4 | 114.513 | |
N3 | C1 | H4 | 125.617 |