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 | -169.615913 |
Energy at 298.15K | -169.619907 |
HF Energy | -168.971579 |
Nuclear repulsion energy | 70.758583 |
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' | 3880 | 3829 | ||||
2 | A' | 3540 | 3493 | ||||
3 | A' | 3073 | 3033 | ||||
4 | A' | 1738 | 1715 | ||||
5 | A' | 1419 | 1400 | ||||
6 | A' | 1337 | 1320 | ||||
7 | A' | 1193 | 1178 | ||||
8 | A' | 1064 | 1050 | ||||
9 | A' | 611 | 603 | ||||
10 | A" | 1027 | 1014 | ||||
11 | A" | 831 | 820 | ||||
12 | A" | 402 | 396 |
A | B | C |
---|---|---|
2.61562 | 0.37026 | 0.32435 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.378 | 0.000 |
O2 | -1.006 | -0.528 | 0.000 |
N3 | 1.200 | -0.025 | 0.000 |
H4 | -0.329 | 1.421 | 0.000 |
H5 | -1.847 | -0.066 | 0.000 |
H6 | 1.825 | 0.777 | 0.000 |
C1 | O2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3539 | 1.2654 | 1.0940 | 1.8999 | 1.8684 | O2 | 1.3539 | 2.2622 | 2.0641 | 0.9601 | 3.1176 | N3 | 1.2654 | 2.2622 | 2.1039 | 3.0472 | 1.0171 | H4 | 1.0940 | 2.0641 | 2.1039 | 2.1259 | 2.2480 | H5 | 1.8999 | 0.9601 | 3.0472 | 2.1259 | 3.7681 | H6 | 1.8684 | 3.1176 | 1.0171 | 2.2480 | 3.7681 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H5 | 109.196 | C1 | N3 | H6 | 109.407 | |
O2 | C1 | N3 | 119.430 | O2 | C1 | H4 | 114.545 | |
N3 | C1 | H4 | 126.025 |