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 | 2A |
hartrees | |
---|---|
Energy at 0K | -189.689597 |
Energy at 298.15K | -189.692738 |
HF Energy | -189.178782 |
Nuclear repulsion energy | 74.154346 |
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 | 3802 | 3571 | 49.63 | |||
2 | A | 3391 | 3185 | 2.20 | |||
3 | A | 3236 | 3040 | 9.29 | |||
4 | A | 1484 | 1394 | 5.55 | |||
5 | A | 1368 | 1285 | 54.47 | |||
6 | A | 1212 | 1139 | 26.82 | |||
7 | A | 1184 | 1112 | 24.12 | |||
8 | A | 923 | 867 | 18.62 | |||
9 | A | 792 | 744 | 34.09 | |||
10 | A | 483 | 453 | 1.94 | |||
11 | A | 270 | 254 | 28.57 | |||
12 | A | 192 | 181 | 143.54 |
A | B | C |
---|---|---|
1.72902 | 0.37434 | 0.31832 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.144 | 0.267 | 0.116 |
O2 | 0.077 | -0.570 | -0.085 |
O3 | -1.132 | 0.260 | -0.065 |
H4 | 1.052 | 1.266 | -0.283 |
H5 | 2.063 | -0.294 | 0.052 |
H6 | -1.546 | -0.090 | 0.741 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3717 | 2.2833 | 1.0785 | 1.0783 | 2.7850 | O2 | 1.3717 | 1.4665 | 2.0881 | 2.0097 | 1.8834 | O3 | 2.2833 | 1.4665 | 2.4143 | 3.2444 | 0.9718 | H4 | 1.0785 | 2.0881 | 2.4143 | 1.8879 | 3.1042 | H5 | 1.0783 | 2.0097 | 3.2444 | 1.8879 | 3.6796 | H6 | 2.7850 | 1.8834 | 0.9718 | 3.1042 | 3.6796 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 107.076 | O2 | C1 | H4 | 116.395 | |
O2 | C1 | H5 | 109.649 | O2 | O3 | H6 | 99.129 | |
H4 | C1 | H5 | 122.167 |