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 | -190.402247 |
Energy at 298.15K | -190.407011 |
HF Energy | -189.841970 |
Nuclear repulsion energy | 81.322744 |
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 | 3804 | 3642 | 19.07 | |||
2 | A | 3144 | 3010 | 21.80 | |||
3 | A | 3110 | 2978 | 49.53 | |||
4 | A | 3034 | 2905 | 36.05 | |||
5 | A | 1545 | 1480 | 8.70 | |||
6 | A | 1498 | 1434 | 6.39 | |||
7 | A | 1489 | 1426 | 1.39 | |||
8 | A | 1449 | 1387 | 51.77 | |||
9 | A | 1235 | 1183 | 5.12 | |||
10 | A | 1202 | 1151 | 2.41 | |||
11 | A | 1093 | 1047 | 22.60 | |||
12 | A | 896 | 858 | 13.89 | |||
13 | A | 463 | 443 | 7.84 | |||
14 | A | 268 | 257 | 5.15 | |||
15 | A | 176 | 169 | 153.21 |
A | B | C |
---|---|---|
1.44442 | 0.35425 | 0.30719 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.122 | -0.222 | 0.027 |
O2 | -0.022 | 0.609 | -0.032 |
O3 | -1.146 | -0.290 | -0.087 |
H4 | 1.970 | 0.470 | 0.024 |
H5 | 1.126 | -0.823 | 0.945 |
H6 | 1.171 | -0.879 | -0.848 |
H7 | -1.658 | 0.018 | 0.668 |
C1 | O2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4151 | 2.2725 | 1.0942 | 1.0968 | 1.0956 | 2.8633 | O2 | 1.4151 | 1.4406 | 1.9971 | 2.0788 | 2.0739 | 1.8754 | O3 | 2.2725 | 1.4406 | 3.2094 | 2.5519 | 2.5093 | 0.9629 | H4 | 1.0942 | 1.9971 | 3.2094 | 1.7979 | 1.7939 | 3.7122 | H5 | 1.0968 | 2.0788 | 2.5519 | 1.7979 | 1.7947 | 2.9212 | H6 | 1.0956 | 2.0739 | 2.5093 | 1.7939 | 1.7947 | 3.3328 | H7 | 2.8633 | 1.8754 | 0.9629 | 3.7122 | 2.9212 | 3.3328 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 105.457 | O2 | C1 | H4 | 104.755 | |
O2 | C1 | H5 | 111.074 | O2 | C1 | H6 | 110.737 | |
O2 | O3 | H7 | 100.690 | H4 | C1 | H5 | 110.279 | |
H4 | C1 | H6 | 110.006 | H5 | C1 | H6 | 109.888 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.312 | |||
2 | O | -0.277 | |||
3 | O | -0.462 | |||
4 | H | 0.209 | |||
5 | H | 0.192 | |||
6 | H | 0.210 | |||
7 | H | 0.439 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |