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 | -151.629893 |
Energy at 298.15K | -151.634917 |
HF Energy | -151.496800 |
Nuclear repulsion energy | 75.476890 |
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 | 3580 | 3122 | 5.77 | |||
2 | A | 3526 | 3075 | 1.63 | |||
3 | A | 3485 | 3038 | 8.79 | |||
4 | A | 3395 | 2960 | 6.03 | |||
5 | A | 3324 | 2898 | 9.54 | |||
6 | A | 1716 | 1496 | 3.67 | |||
7 | A | 1700 | 1482 | 1.90 | |||
8 | A | 1670 | 1456 | 8.84 | |||
9 | A | 1624 | 1416 | 31.01 | |||
10 | A | 1355 | 1182 | 64.15 | |||
11 | A | 1346 | 1174 | 4.31 | |||
12 | A | 1225 | 1068 | 3.34 | |||
13 | A | 1202 | 1048 | 2.59 | |||
14 | A | 1062 | 926 | 1.94 | |||
15 | A | 907 | 791 | 8.08 | |||
16 | A | 488 | 426 | 1.53 | |||
17 | A | 328 | 286 | 5.74 | |||
18 | A | 197 | 172 | 1.02 |
A | B | C |
---|---|---|
1.38448 | 0.35173 | 0.29945 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.095 | -0.599 | -0.053 |
C2 | -1.140 | 0.187 | 0.018 |
C3 | 1.202 | 0.259 | 0.101 |
H4 | -1.978 | -0.510 | -0.182 |
H5 | -1.289 | 0.644 | 1.021 |
H6 | -1.160 | 1.000 | -0.741 |
H7 | 2.154 | -0.281 | -0.028 |
H8 | 1.144 | 1.264 | -0.356 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
O1 | 1.4652 | 1.4097 | 2.0786 | 2.1475 | 2.1458 | 2.0839 | 2.1603 | C2 | 1.4652 | 2.3445 | 1.1083 | 1.1121 | 1.1123 | 3.3271 | 2.5533 | C3 | 1.4097 | 2.3445 | 3.2842 | 2.6829 | 2.6146 | 1.1021 | 1.1054 | H4 | 2.0786 | 1.1083 | 3.2842 | 1.8039 | 1.8060 | 4.1412 | 3.5958 | H5 | 2.1475 | 1.1121 | 2.6829 | 1.8039 | 1.8019 | 3.7156 | 2.8637 | H6 | 2.1458 | 1.1123 | 2.6146 | 1.8060 | 1.8019 | 3.6238 | 2.3514 | H7 | 2.0839 | 3.3271 | 1.1021 | 4.1412 | 3.7156 | 3.6238 | 1.8750 | H8 | 2.1603 | 2.5533 | 1.1054 | 3.5958 | 2.8637 | 2.3514 | 1.8750 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H4 | 106.926 | O1 | C2 | H5 | 112.142 | |
O1 | C2 | H6 | 111.985 | O1 | C3 | H7 | 111.536 | |
O1 | C3 | H8 | 117.890 | C2 | O1 | C3 | 109.261 | |
H4 | C2 | H5 | 108.661 | H4 | C2 | H6 | 108.836 | |
H5 | C2 | H6 | 108.199 | H7 | C3 | H8 | 116.288 |