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 | -169.619650 |
Energy at 298.15K | -169.623644 |
HF Energy | -168.971115 |
Nuclear repulsion energy | 70.646989 |
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' | 3860 | 3643 | ||||
2 | A' | 3533 | 3335 | ||||
3 | A' | 3067 | 2894 | ||||
4 | A' | 1715 | 1619 | ||||
5 | A' | 1404 | 1325 | ||||
6 | A' | 1327 | 1252 | ||||
7 | A' | 1184 | 1117 | ||||
8 | A' | 1054 | 995 | ||||
9 | A' | 607 | 573 | ||||
10 | A" | 1019 | 962 | ||||
11 | A" | 828 | 781 | ||||
12 | A" | 410 | 387 |
A | B | C |
---|---|---|
2.60136 | 0.36930 | 0.32339 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.379 | 0.000 |
O2 | -1.007 | -0.529 | 0.000 |
N3 | 1.202 | -0.026 | 0.000 |
H4 | -0.331 | 1.423 | 0.000 |
H5 | -1.849 | -0.063 | 0.000 |
H6 | 1.827 | 0.777 | 0.000 |
C1 | O2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3562 | 1.2682 | 1.0947 | 1.9008 | 1.8698 | O2 | 1.3562 | 2.2655 | 2.0655 | 0.9615 | 3.1207 | N3 | 1.2682 | 2.2655 | 2.1090 | 3.0504 | 1.0179 | H4 | 1.0947 | 2.0655 | 2.1090 | 2.1240 | 2.2524 | H5 | 1.9008 | 0.9615 | 3.0504 | 2.1240 | 3.7704 | H6 | 1.8698 | 3.1207 | 1.0179 | 2.2524 | 3.7704 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H5 | 109.003 | C1 | N3 | H6 | 109.265 | |
O2 | C1 | N3 | 119.328 | O2 | C1 | H4 | 114.438 | |
N3 | C1 | H4 | 126.234 |