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 | -189.777576 |
Energy at 298.15K | -189.780744 |
HF Energy | -189.223014 |
Nuclear repulsion energy | 74.804741 |
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 | 3841 | 3665 | 33.36 | |||
2 | A | 3293 | 3142 | 6.07 | |||
3 | A | 3153 | 3008 | 10.39 | |||
4 | A | 1462 | 1395 | 6.05 | |||
5 | A | 1414 | 1349 | 43.38 | |||
6 | A | 1221 | 1165 | 26.73 | |||
7 | A | 1176 | 1122 | 16.77 | |||
8 | A | 893 | 852 | 7.52 | |||
9 | A | 777 | 742 | 34.73 | |||
10 | A | 500 | 477 | 1.69 | |||
11 | A | 293 | 279 | 32.05 | |||
12 | A | 184 | 175 | 117.28 |
A | B | C |
---|---|---|
1.76394 | 0.37953 | 0.32453 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.138 | 0.266 | 0.108 |
O2 | 0.064 | -0.565 | -0.070 |
O3 | -1.126 | 0.236 | -0.079 |
H4 | 1.047 | 1.265 | -0.306 |
H5 | 2.063 | -0.298 | 0.042 |
H6 | -1.450 | 0.073 | 0.813 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3696 | 2.2721 | 1.0854 | 1.0853 | 2.6898 | O2 | 1.3696 | 1.4350 | 2.0904 | 2.0199 | 1.8661 | O3 | 2.2721 | 1.4350 | 2.4143 | 3.2359 | 0.9634 | H4 | 1.0854 | 2.0904 | 2.4143 | 1.8967 | 2.9845 | H5 | 1.0853 | 2.0199 | 3.2359 | 1.8967 | 3.6163 | H6 | 2.6898 | 1.8661 | 0.9634 | 2.9845 | 3.6163 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 108.190 | O2 | C1 | H4 | 116.267 | |
O2 | C1 | H5 | 110.192 | O2 | O3 | H6 | 100.309 | |
H4 | C1 | H5 | 121.801 |