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 | 1A |
hartrees | |
---|---|
Energy at 0K | -190.414001 |
Energy at 298.15K | -190.418754 |
HF Energy | -189.853023 |
Nuclear repulsion energy | 81.263389 |
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 | 3854 | 3662 | 41.78 | |||
2 | A | 3188 | 3029 | 17.27 | |||
3 | A | 3151 | 2995 | 44.29 | |||
4 | A | 3065 | 2913 | 34.12 | |||
5 | A | 1541 | 1464 | 8.60 | |||
6 | A | 1487 | 1413 | 5.74 | |||
7 | A | 1482 | 1408 | 1.27 | |||
8 | A | 1381 | 1312 | 54.15 | |||
9 | A | 1226 | 1165 | 6.94 | |||
10 | A | 1200 | 1140 | 3.24 | |||
11 | A | 1085 | 1031 | 20.77 | |||
12 | A | 880 | 836 | 11.68 | |||
13 | A | 457 | 434 | 7.24 | |||
14 | A | 271 | 257 | 4.69 | |||
15 | A | 172 | 163 | 131.13 |
A | B | C |
---|---|---|
1.43224 | 0.35430 | 0.30709 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.119 | -0.225 | 0.027 |
O2 | -0.018 | 0.612 | -0.032 |
O3 | -1.151 | -0.289 | -0.090 |
H4 | 1.967 | 0.464 | 0.029 |
H5 | 1.123 | -0.829 | 0.940 |
H6 | 1.172 | -0.878 | -0.849 |
H7 | -1.621 | 0.008 | 0.698 |
C1 | O2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4132 | 2.2744 | 1.0921 | 1.0949 | 1.0938 | 2.8304 | O2 | 1.4132 | 1.4482 | 1.9915 | 2.0789 | 2.0745 | 1.8613 | O3 | 2.2744 | 1.4482 | 3.2098 | 2.5542 | 2.5141 | 0.9636 | H4 | 1.0921 | 1.9915 | 3.2098 | 1.7929 | 1.7897 | 3.6777 | H5 | 1.0949 | 2.0789 | 2.5542 | 1.7929 | 1.7902 | 2.8783 | H6 | 1.0938 | 2.0745 | 2.5141 | 1.7897 | 1.7902 | 3.3129 | H7 | 2.8304 | 1.8613 | 0.9636 | 3.6777 | 2.8783 | 3.3129 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 105.278 | O2 | C1 | H4 | 104.563 | |
O2 | C1 | H5 | 111.333 | O2 | C1 | H6 | 111.038 | |
O2 | O3 | H7 | 99.043 | H4 | C1 | H5 | 110.130 | |
H4 | C1 | H6 | 109.919 | H5 | C1 | H6 | 109.752 |