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 | -190.351643 |
Energy at 298.15K | -190.356350 |
HF Energy | -189.808670 |
Nuclear repulsion energy | 80.569259 |
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 | 3819 | 3586 | 50.33 | |||
2 | A | 3245 | 3048 | 12.73 | |||
3 | A | 3219 | 3024 | 32.35 | |||
4 | A | 3117 | 2928 | 33.08 | |||
5 | A | 1564 | 1469 | 8.32 | |||
6 | A | 1517 | 1425 | 5.33 | |||
7 | A | 1493 | 1402 | 1.34 | |||
8 | A | 1368 | 1285 | 52.04 | |||
9 | A | 1213 | 1139 | 8.20 | |||
10 | A | 1196 | 1123 | 4.18 | |||
11 | A | 1062 | 998 | 26.60 | |||
12 | A | 851 | 799 | 11.07 | |||
13 | A | 445 | 418 | 11.61 | |||
14 | A | 262 | 246 | 5.64 | |||
15 | A | 169 | 159 | 145.75 |
A | B | C |
---|---|---|
1.40489 | 0.35012 | 0.30059 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.129 | -0.228 | 0.030 |
O2 | -0.010 | 0.621 | -0.039 |
O3 | -1.154 | -0.312 | -0.071 |
H4 | 1.972 | 0.458 | 0.005 |
H5 | 1.131 | -0.804 | 0.954 |
H6 | 1.162 | -0.895 | -0.830 |
H7 | -1.724 | 0.139 | 0.572 |
C1 | O2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4227 | 2.2874 | 1.0873 | 1.0888 | 1.0885 | 2.9278 | O2 | 1.4227 | 1.4769 | 1.9887 | 2.0780 | 2.0725 | 1.8828 | O3 | 2.2874 | 1.4769 | 3.2205 | 2.5527 | 2.5060 | 0.9708 | H4 | 1.0873 | 1.9887 | 3.2205 | 1.7889 | 1.7848 | 3.7528 | H5 | 1.0888 | 2.0780 | 2.5527 | 1.7889 | 1.7874 | 3.0311 | H6 | 1.0885 | 2.0725 | 2.5060 | 1.7848 | 1.7874 | 3.3712 | H7 | 2.9278 | 1.8828 | 0.9708 | 3.7528 | 3.0311 | 3.3712 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 104.146 | O2 | C1 | H4 | 104.008 | |
O2 | C1 | H5 | 110.967 | O2 | C1 | H6 | 110.537 | |
O2 | O3 | H7 | 98.451 | H4 | C1 | H5 | 110.587 | |
H4 | C1 | H6 | 110.230 | H5 | C1 | H6 | 110.356 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.166 | |||
2 | O | -0.233 | |||
3 | O | -0.386 | |||
4 | H | 0.144 | |||
5 | H | 0.134 | |||
6 | H | 0.142 | |||
7 | H | 0.365 |
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 |