Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -265.485602 |
Energy at 298.15K | -265.489774 |
HF Energy | -264.776688 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 116.879553 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
18 | A | 3830 | 3685 | ||||
17 | A | 3705 | 3565 | ||||
16 | A | 3658 | 3519 | ||||
15 | A | 3160 | 3040 | ||||
14 | A | 1813 | 1744 | ||||
13 | A | 1762 | 1695 | ||||
12 | A | 1427 | 1373 | ||||
11 | A | 1354 | 1303 | ||||
10 | A | 1169 | 1125 | ||||
9 | A | 1082 | 1041 | ||||
8 | A | 712 | 685 | ||||
7 | A | 635 | 611 | ||||
6 | A | 550 | 529 | ||||
5 | A | 279 | 269 | ||||
4 | A | 197 | 189 | ||||
3 | A | 174 | 168 | ||||
2 | A | 111 | 106 | ||||
1 | A | 97 | 94 |
A | B | C |
---|---|---|
0.73646 | 0.09444 | 0.08430 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.787 | 0.445 | -0.137 |
O2 | -2.408 | -0.306 | -0.090 |
O3 | 0.223 | 0.971 | 0.001 |
H4 | -2.854 | -0.188 | 0.764 |
C5 | 0.654 | -0.169 | -0.001 |
O6 | 1.964 | -0.483 | 0.011 |
H7 | 0.030 | -1.070 | -0.013 |
H8 | 2.454 | 0.367 | 0.017 |
H1 | O2 | O3 | H4 | C5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
H1 | 0.9751 | 2.0824 | 1.5329 | 2.5214 | 3.8671 | 2.3687 | 4.2448 | O2 | 0.9751 | 2.9254 | 0.9710 | 3.0663 | 4.3761 | 2.5550 | 4.9091 | O3 | 2.0824 | 2.9254 | 3.3751 | 1.2191 | 2.2686 | 2.0504 | 2.3117 | H4 | 1.5329 | 0.9710 | 3.3751 | 3.5909 | 4.8852 | 3.1137 | 5.3889 | C5 | 2.5214 | 3.0663 | 1.2191 | 3.5909 | 1.3466 | 1.0968 | 1.8777 | O6 | 3.8671 | 4.3761 | 2.2686 | 4.8852 | 1.3466 | 2.0218 | 0.9812 | H7 | 2.3687 | 2.5550 | 2.0504 | 3.1137 | 1.0968 | 2.0218 | 2.8186 | H8 | 4.2448 | 4.9091 | 2.3117 | 5.3889 | 1.8777 | 0.9812 | 2.8186 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | H4 | 103.938 | H1 | O3 | C5 | 96.049 | |
O2 | H1 | O3 | 143.654 | O3 | C5 | O6 | 124.230 | |
O3 | C5 | H7 | 124.510 | C5 | O6 | H8 | 106.481 | |
O6 | C5 | H7 | 111.260 |