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 | 2A |
hartrees | |
---|---|
Energy at 0K | -190.206694 |
Energy at 298.15K | -190.209711 |
HF Energy | -190.206694 |
Nuclear repulsion energy | 74.456741 |
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 | 3699 | 3570 | 22.19 | |||
2 | A | 3254 | 3140 | 8.60 | |||
3 | A | 3111 | 3002 | 9.54 | |||
4 | A | 1436 | 1386 | 2.70 | |||
5 | A | 1371 | 1323 | 38.14 | |||
6 | A | 1198 | 1156 | 20.66 | |||
7 | A | 1133 | 1094 | 11.96 | |||
8 | A | 861 | 831 | 8.82 | |||
9 | A | 733 | 707 | 37.54 | |||
10 | A | 470 | 453 | 1.82 | |||
11 | A | 270 | 260 | 28.92 | |||
12 | A | 148 | 143 | 99.95 |
A | B | C |
---|---|---|
1.73407 | 0.37583 | 0.32257 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.146 | 0.259 | 0.111 |
O2 | 0.062 | -0.556 | -0.068 |
O3 | -1.127 | 0.236 | -0.081 |
H4 | 1.063 | 1.268 | -0.284 |
H5 | 2.064 | -0.312 | 0.015 |
H6 | -1.488 | 0.055 | 0.800 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3672 | 2.2803 | 1.0867 | 1.0856 | 2.7296 | O2 | 1.3672 | 1.4283 | 2.0917 | 2.0186 | 1.8787 | O3 | 2.2803 | 1.4283 | 2.4295 | 3.2389 | 0.9696 | H4 | 1.0867 | 2.0917 | 2.4295 | 1.8938 | 3.0255 | H5 | 1.0856 | 2.0186 | 3.2389 | 1.8938 | 3.6561 | H6 | 2.7296 | 1.8787 | 0.9696 | 3.0255 | 3.6561 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 109.296 | O2 | C1 | H4 | 116.490 | |
O2 | C1 | H5 | 110.241 | O2 | O3 | H6 | 101.436 | |
H4 | C1 | H5 | 121.333 |