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 | -152.884377 |
Energy at 298.15K | -152.889362 |
HF Energy | -152.599364 |
Nuclear repulsion energy | 73.877730 |
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 | 3629 | 3416 | 7.60 | |||
2 | A | 3176 | 2990 | 43.78 | |||
3 | A | 3157 | 2972 | 15.86 | |||
4 | A | 3132 | 2948 | 17.70 | |||
5 | A | 3059 | 2879 | 22.69 | |||
6 | A | 1603 | 1509 | 2.91 | |||
7 | A | 1581 | 1488 | 6.44 | |||
8 | A | 1506 | 1418 | 15.14 | |||
9 | A | 1487 | 1400 | 3.69 | |||
10 | A | 1323 | 1246 | 97.89 | |||
11 | A | 1199 | 1129 | 30.34 | |||
12 | A | 1120 | 1054 | 4.13 | |||
13 | A | 1074 | 1011 | 65.30 | |||
14 | A | 927 | 873 | 4.66 | |||
15 | A | 669 | 630 | 13.76 | |||
16 | A | 401 | 377 | 17.17 | |||
17 | A | 350 | 329 | 170.64 | |||
18 | A | 172 | 162 | 3.18 |
A | B | C |
---|---|---|
1.47237 | 0.30789 | 0.26924 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.081 | 0.531 | -0.106 |
C2 | 1.241 | -0.177 | 0.010 |
O3 | -1.184 | -0.343 | 0.030 |
H4 | -0.188 | 1.540 | 0.289 |
H5 | 1.243 | -1.052 | -0.645 |
H6 | 2.054 | 0.491 | -0.285 |
H7 | 1.430 | -0.524 | 1.036 |
H8 | -2.023 | 0.164 | -0.055 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5048 | 1.4142 | 1.0886 | 2.1333 | 2.1430 | 2.1683 | 1.9775 | C2 | 1.5048 | 2.4313 | 2.2515 | 1.0935 | 1.0932 | 1.0988 | 3.2830 | O3 | 1.4142 | 2.4313 | 2.1463 | 2.6171 | 3.3589 | 2.8069 | 0.9836 | H4 | 1.0886 | 2.2515 | 2.1463 | 3.1048 | 2.5406 | 2.7269 | 2.3201 | H5 | 2.1333 | 1.0935 | 2.6171 | 3.1048 | 1.7809 | 1.7720 | 3.5347 | H6 | 2.1430 | 1.0932 | 3.3589 | 2.5406 | 1.7809 | 1.7792 | 4.0971 | H7 | 2.1683 | 1.0988 | 2.8069 | 2.7269 | 1.7720 | 1.7792 | 3.6859 | H8 | 1.9775 | 3.2830 | 0.9836 | 2.3201 | 3.5347 | 4.0971 | 3.6859 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 109.359 | C1 | C2 | H6 | 110.144 | |
C1 | C2 | H7 | 111.831 | C1 | O3 | H8 | 109.808 | |
C2 | C1 | O3 | 112.762 | C2 | C1 | H4 | 119.622 | |
O3 | C1 | H4 | 117.486 | H5 | C2 | H6 | 109.065 | |
H5 | C2 | H7 | 107.857 | H6 | C2 | H7 | 108.519 |