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 | -154.014919 |
Energy at 298.15K | -154.019938 |
HF Energy | -153.499991 |
Nuclear repulsion energy | 74.845373 |
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 | 3922 | 3742 | 49.08 | |||
2 | A | 3148 | 3003 | 57.98 | |||
3 | A | 3133 | 2989 | 6.97 | |||
4 | A | 3093 | 2951 | 22.64 | |||
5 | A | 3009 | 2871 | 36.07 | |||
6 | A | 1515 | 1446 | 2.09 | |||
7 | A | 1491 | 1422 | 11.92 | |||
8 | A | 1482 | 1414 | 10.73 | |||
9 | A | 1415 | 1350 | 0.25 | |||
10 | A | 1315 | 1255 | 129.46 | |||
11 | A | 1229 | 1173 | 29.30 | |||
12 | A | 1081 | 1032 | 25.21 | |||
13 | A | 1054 | 1005 | 8.19 | |||
14 | A | 944 | 901 | 8.87 | |||
15 | A | 656 | 625 | 13.81 | |||
16 | A | 416 | 397 | 10.04 | |||
17 | A | 353 | 337 | 127.08 | |||
18 | A | 189 | 181 | 4.59 |
A | B | C |
---|---|---|
1.51313 | 0.31544 | 0.27651 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.096 | 0.513 | -0.115 |
C2 | 1.229 | -0.165 | 0.014 |
O3 | -1.165 | -0.344 | 0.023 |
H4 | -0.230 | 1.520 | 0.285 |
H5 | 1.282 | -1.023 | -0.666 |
H6 | 2.038 | 0.529 | -0.234 |
H7 | 1.398 | -0.540 | 1.036 |
H8 | -1.965 | 0.182 | 0.002 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4944 | 1.3777 | 1.0912 | 2.1362 | 2.1375 | 2.1605 | 1.9016 | C2 | 1.4944 | 2.4009 | 2.2452 | 1.0961 | 1.0948 | 1.1020 | 3.2129 | O3 | 1.3777 | 2.4009 | 2.1021 | 2.6313 | 3.3303 | 2.7630 | 0.9579 | H4 | 1.0912 | 2.2452 | 2.1021 | 3.1075 | 2.5287 | 2.7305 | 2.2089 | H5 | 2.1362 | 1.0961 | 2.6313 | 3.1075 | 1.7801 | 1.7737 | 3.5273 | H6 | 2.1375 | 1.0948 | 3.3303 | 2.5287 | 1.7801 | 1.7798 | 4.0250 | H7 | 2.1605 | 1.1020 | 2.7630 | 2.7305 | 1.7737 | 1.7798 | 3.5916 | H8 | 1.9016 | 3.2129 | 0.9579 | 2.2089 | 3.5273 | 4.0250 | 3.5916 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.156 | C1 | C2 | H6 | 110.340 | |
C1 | C2 | H7 | 111.743 | C1 | O3 | H8 | 107.652 | |
C2 | C1 | O3 | 113.366 | C2 | C1 | H4 | 119.720 | |
O3 | C1 | H4 | 116.247 | H5 | C2 | H6 | 108.678 | |
H5 | C2 | H7 | 107.594 | H6 | C2 | H7 | 108.229 |