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 | -191.735430 |
Energy at 298.15K | -191.740676 |
HF Energy | -191.149481 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 79.051275 |
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' | 3848 | 3647 | 5.82 | |||
2 | A' | 3779 | 3582 | 361.79 | |||
3 | A' | 3186 | 3020 | 42.04 | |||
4 | A' | 3052 | 2893 | 65.65 | |||
5 | A' | 1622 | 1537 | 61.99 | |||
6 | A' | 1539 | 1459 | 3.29 | |||
7 | A' | 1522 | 1443 | 12.09 | |||
8 | A' | 1451 | 1375 | 30.04 | |||
9 | A' | 1140 | 1080 | 15.23 | |||
10 | A' | 1092 | 1035 | 96.81 | |||
11 | A' | 257 | 244 | 249.64 | |||
12 | A' | 180 | 170 | 15.18 | |||
13 | A' | 73 | 69 | 24.47 | |||
14 | A" | 3968 | 3761 | 77.16 | |||
15 | A" | 3116 | 2953 | 71.26 | |||
16 | A" | 1512 | 1434 | 0.91 | |||
17 | A" | 1204 | 1141 | 1.22 | |||
18 | A" | 695 | 659 | 164.15 | |||
19 | A" | 199 | 189 | 5.19 | |||
20 | A" | 93 | 88 | 34.59 | |||
21 | A" | 79 | 75 | 17.72 |
A | B | C |
---|---|---|
1.00909 | 0.13338 | 0.12252 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.000 | 0.470 | 0.000 |
O2 | -0.965 | 0.443 | 0.000 |
O3 | 1.926 | 0.456 | 0.000 |
C4 | -1.340 | -0.920 | 0.000 |
H5 | 2.367 | 0.854 | 0.755 |
H6 | 2.367 | 0.854 | -0.755 |
H7 | -2.427 | -0.958 | 0.000 |
H8 | -0.979 | -1.449 | -0.886 |
H9 | -0.979 | -1.449 | 0.886 |
H1 | O2 | O3 | C4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
H1 | 0.9651 | 1.9264 | 1.9309 | 2.5142 | 2.5142 | 2.8162 | 2.3295 | 2.3295 | O2 | 0.9651 | 2.8911 | 1.4136 | 3.4411 | 3.4411 | 2.0253 | 2.0892 | 2.0892 | O3 | 1.9264 | 2.8911 | 3.5446 | 0.9604 | 0.9604 | 4.5773 | 3.5854 | 3.5854 | C4 | 1.9309 | 1.4136 | 3.5446 | 4.1788 | 4.1788 | 1.0873 | 1.0936 | 1.0936 | H5 | 2.5142 | 3.4411 | 0.9604 | 4.1788 | 1.5097 | 5.1806 | 4.3810 | 4.0641 | H6 | 2.5142 | 3.4411 | 0.9604 | 4.1788 | 1.5097 | 5.1806 | 4.0641 | 4.3810 | H7 | 2.8162 | 2.0253 | 4.5773 | 1.0873 | 5.1806 | 5.1806 | 1.7671 | 1.7671 | H8 | 2.3295 | 2.0892 | 3.5854 | 1.0936 | 4.3810 | 4.0641 | 1.7671 | 1.7726 | H9 | 2.3295 | 2.0892 | 3.5854 | 1.0936 | 4.0641 | 4.3810 | 1.7671 | 1.7726 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | C4 | 107.025 | H1 | O3 | H5 | 117.134 | |
H1 | O3 | H6 | 117.134 | O2 | H1 | O3 | 177.962 | |
O2 | C4 | H7 | 107.444 | O2 | C4 | H8 | 112.247 | |
O2 | C4 | H9 | 112.247 | H5 | O3 | H6 | 103.618 | |
H7 | C4 | H8 | 108.242 | H7 | C4 | H9 | 108.242 | |
H8 | C4 | H9 | 108.274 |