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 | -189.645455 |
Energy at 298.15K | -189.648655 |
HF Energy | -189.162034 |
Nuclear repulsion energy | 74.197960 |
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 | 3707 | 3493 | 38.89 | |||
2 | A | 3358 | 3164 | 6.08 | |||
3 | A | 3212 | 3026 | 9.98 | |||
4 | A | 1492 | 1406 | 4.51 | |||
5 | A | 1393 | 1312 | 60.46 | |||
6 | A | 1229 | 1158 | 25.96 | |||
7 | A | 1189 | 1121 | 17.92 | |||
8 | A | 916 | 863 | 10.80 | |||
9 | A | 828 | 780 | 35.04 | |||
10 | A | 489 | 461 | 1.90 | |||
11 | A | 302 | 284 | 33.14 | |||
12 | A | 201 | 189 | 128.51 |
A | B | C |
---|---|---|
1.71011 | 0.37557 | 0.32034 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.138 | 0.274 | 0.113 |
O2 | 0.077 | -0.575 | -0.077 |
O3 | -1.136 | 0.242 | -0.078 |
H4 | 1.047 | 1.263 | -0.321 |
H5 | 2.064 | -0.283 | 0.054 |
H6 | -1.459 | 0.040 | 0.824 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3720 | 2.2822 | 1.0831 | 1.0829 | 2.7024 | O2 | 1.3720 | 1.4623 | 2.0923 | 2.0131 | 1.8834 | O3 | 2.2822 | 1.4623 | 2.4223 | 3.2460 | 0.9780 | H4 | 1.0831 | 2.0923 | 2.4223 | 1.8883 | 3.0138 | H5 | 1.0829 | 2.0131 | 3.2460 | 1.8883 | 3.6209 | H6 | 2.7024 | 1.8834 | 0.9780 | 3.0138 | 3.6209 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 107.213 | O2 | C1 | H4 | 116.410 | |
O2 | C1 | H5 | 109.609 | O2 | O3 | H6 | 99.097 | |
H4 | C1 | H5 | 121.327 |