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 | -190.188907 |
Energy at 298.15K | -190.191877 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 67.435194 |
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 | 3844 | 3702 | 80.75 | |||
2 | A | 3619 | 3485 | 108.14 | |||
3 | A | 3147 | 3031 | 66.04 | |||
4 | A | 3033 | 2921 | 61.27 | |||
5 | A | 1642 | 1582 | 120.14 | |||
6 | A | 1613 | 1553 | 27.80 | |||
7 | A | 1483 | 1428 | 33.64 | |||
8 | A | 1251 | 1205 | 3.58 | |||
9 | A | 1188 | 1145 | 17.23 | |||
10 | A | 541 | 521 | 251.94 | |||
11 | A | 410 | 395 | 178.08 | |||
12 | A | 198 | 191 | 21.59 | |||
13 | A | 198 | 190 | 2.41 | |||
14 | A | 95 | 91 | 68.49 | |||
15 | A | 70 | 67 | 239.07 |
A | B | C |
---|---|---|
1.20996 | 0.16661 | 0.14644 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.081 | -0.492 | 0.000 |
O2 | -1.807 | 0.173 | -0.000 |
O3 | 0.911 | -0.710 | -0.000 |
H4 | -2.687 | -0.251 | 0.000 |
C5 | 1.320 | 0.496 | 0.000 |
H6 | 0.607 | 1.337 | -0.000 |
H7 | 2.401 | 0.724 | 0.000 |
H1 | O2 | O3 | H4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
H1 | 0.9842 | 2.0043 | 1.6234 | 2.5964 | 2.4892 | 3.6879 | O2 | 0.9842 | 2.8578 | 0.9769 | 3.1434 | 2.6800 | 4.2432 | O3 | 2.0043 | 2.8578 | 3.6270 | 1.2729 | 2.0694 | 2.0672 | H4 | 1.6234 | 0.9769 | 3.6270 | 4.0757 | 3.6568 | 5.1798 | C5 | 2.5964 | 3.1434 | 1.2729 | 4.0757 | 1.1028 | 1.1043 | H6 | 2.4892 | 2.6800 | 2.0694 | 3.6568 | 1.1028 | 1.8953 | H7 | 3.6879 | 4.2432 | 2.0672 | 5.1798 | 1.1043 | 1.8953 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | H4 | 111.745 | H1 | O3 | C5 | 102.489 | |
O2 | H1 | O3 | 143.732 | O3 | C5 | H6 | 121.002 | |
O3 | C5 | H7 | 120.652 | H6 | C5 | H7 | 118.346 |