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 | -154.074807 |
Energy at 298.15K | -154.079783 |
HF Energy | -153.501654 |
Nuclear repulsion energy | 77.545849 |
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 | 3326 | 3170 | 6.73 | |||
2 | A | 3199 | 3048 | 12.72 | |||
3 | A | 3166 | 3017 | 21.90 | |||
4 | A | 3136 | 2989 | 31.64 | |||
5 | A | 3056 | 2912 | 46.00 | |||
6 | A | 1527 | 1455 | 16.41 | |||
7 | A | 1517 | 1445 | 10.39 | |||
8 | A | 1511 | 1440 | 1.75 | |||
9 | A | 1472 | 1403 | 1.65 | |||
10 | A | 1297 | 1236 | 176.75 | |||
11 | A | 1263 | 1204 | 29.87 | |||
12 | A | 1183 | 1128 | 2.31 | |||
13 | A | 1148 | 1094 | 6.73 | |||
14 | A | 978 | 932 | 32.93 | |||
15 | A | 618 | 589 | 43.72 | |||
16 | A | 437 | 416 | 3.57 | |||
17 | A | 308 | 294 | 6.13 | |||
18 | A | 168 | 160 | 1.88 |
A | B | C |
---|---|---|
1.55101 | 0.36212 | 0.31234 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.093 | -0.554 | -0.039 |
C2 | -1.129 | 0.172 | 0.014 |
C3 | 1.190 | 0.232 | 0.069 |
H4 | -1.929 | -0.545 | -0.140 |
H5 | -1.245 | 0.653 | 0.986 |
H6 | -1.157 | 0.929 | -0.773 |
H7 | 2.118 | -0.304 | -0.023 |
H8 | 1.105 | 1.268 | -0.231 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
O1 | 1.4227 | 1.3540 | 2.0244 | 2.0725 | 2.0731 | 2.0409 | 2.0930 | C2 | 1.4227 | 2.3209 | 1.0851 | 1.0904 | 1.0918 | 3.2828 | 2.5005 | C3 | 1.3540 | 2.3209 | 3.2211 | 2.6355 | 2.5885 | 1.0762 | 1.0821 | H4 | 2.0244 | 1.0851 | 3.2211 | 1.7808 | 1.7800 | 4.0561 | 3.5353 | H5 | 2.0725 | 1.0904 | 2.6355 | 1.7808 | 1.7825 | 3.6393 | 2.7166 | H6 | 2.0731 | 1.0918 | 2.5885 | 1.7800 | 1.7825 | 3.5789 | 2.3499 | H7 | 2.0409 | 3.2828 | 1.0762 | 4.0561 | 3.6393 | 3.5789 | 1.8827 | H8 | 2.0930 | 2.5005 | 1.0821 | 3.5353 | 2.7166 | 2.3499 | 1.8827 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H4 | 106.884 | O1 | C2 | H5 | 110.414 | |
O1 | C2 | H6 | 110.381 | O1 | C3 | H7 | 113.749 | |
O1 | C3 | H8 | 118.023 | C2 | O1 | C3 | 113.388 | |
H4 | C2 | H5 | 109.879 | H4 | C2 | H6 | 109.707 | |
H5 | C2 | H6 | 109.541 | H7 | C3 | H8 | 121.456 |