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 | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -189.918167 |
Energy at 298.15K | -189.921348 |
HF Energy | -189.246885 |
Nuclear repulsion energy | 75.093611 |
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 | 3800 | 3608 | 43.43 | |||
2 | A | 3350 | 3180 | 1.48 | |||
3 | A | 3216 | 3053 | 7.71 | |||
4 | A | 1475 | 1400 | 4.43 | |||
5 | A | 1392 | 1322 | 55.28 | |||
6 | A | 1233 | 1170 | 39.64 | |||
7 | A | 1181 | 1121 | 9.12 | |||
8 | A | 905 | 860 | 12.29 | |||
9 | A | 708 | 672 | 43.01 | |||
10 | A | 496 | 471 | 1.63 | |||
11 | A | 305 | 290 | 31.53 | |||
12 | A | 198 | 188 | 100.80 |
A | B | C |
---|---|---|
1.75699 | 0.38410 | 0.32766 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.127 | 0.270 | 0.094 |
O2 | 0.072 | -0.570 | -0.063 |
O3 | -1.126 | 0.228 | -0.083 |
H4 | 1.021 | 1.264 | -0.297 |
H5 | 2.053 | -0.271 | 0.065 |
H6 | -1.405 | 0.124 | 0.836 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3574 | 2.2599 | 1.0733 | 1.0730 | 2.6424 | O2 | 1.3574 | 1.4396 | 2.0778 | 2.0073 | 1.8634 | O3 | 2.2599 | 1.4396 | 2.3929 | 3.2211 | 0.9658 | H4 | 1.0733 | 2.0778 | 2.3929 | 1.8849 | 2.9100 | H5 | 1.0730 | 2.0073 | 3.2211 | 1.8849 | 3.5648 | H6 | 2.6424 | 1.8634 | 0.9658 | 2.9100 | 3.5648 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 107.764 | O2 | C1 | H4 | 116.996 | |
O2 | C1 | H5 | 110.821 | O2 | O3 | H6 | 99.668 | |
H4 | C1 | H5 | 122.848 |