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 | -152.902764 |
Energy at 298.15K | -152.907708 |
HF Energy | -152.585230 |
Nuclear repulsion energy | 75.179875 |
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 | 3229 | 3104 | 24.92 | |||
2 | A | 3125 | 3004 | 21.14 | |||
3 | A | 3081 | 2961 | 18.66 | |||
4 | A | 3062 | 2943 | 47.45 | |||
5 | A | 3006 | 2889 | 31.74 | |||
6 | A | 1583 | 1522 | 7.63 | |||
7 | A | 1565 | 1504 | 5.21 | |||
8 | A | 1529 | 1470 | 2.00 | |||
9 | A | 1491 | 1433 | 12.15 | |||
10 | A | 1243 | 1195 | 6.86 | |||
11 | A | 1201 | 1154 | 99.96 | |||
12 | A | 1167 | 1122 | 1.06 | |||
13 | A | 1113 | 1070 | 13.75 | |||
14 | A | 894 | 859 | 14.43 | |||
15 | A | 709 | 681 | 33.55 | |||
16 | A | 417 | 401 | 5.03 | |||
17 | A | 287 | 276 | 12.89 | |||
18 | A | 177 | 170 | 2.23 |
A | B | C |
---|---|---|
1.47383 | 0.33605 | 0.29085 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.092 | -0.569 | -0.053 |
C2 | -1.175 | 0.182 | 0.020 |
C3 | 1.239 | 0.244 | 0.081 |
H4 | -1.964 | -0.546 | -0.193 |
H5 | -1.319 | 0.614 | 1.021 |
H6 | -1.198 | 0.989 | -0.729 |
H7 | 2.161 | -0.327 | 0.020 |
H8 | 1.200 | 1.266 | -0.304 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
O1 | 1.4751 | 1.4121 | 2.0614 | 2.1318 | 2.1333 | 2.0843 | 2.1585 | C2 | 1.4751 | 2.4153 | 1.0946 | 1.0992 | 1.1017 | 3.3747 | 2.6310 | C3 | 1.4121 | 2.4153 | 3.3103 | 2.7503 | 2.6735 | 1.0863 | 1.0925 | H4 | 2.0614 | 1.0946 | 3.3103 | 1.7983 | 1.7977 | 4.1367 | 3.6482 | H5 | 2.1318 | 1.0992 | 2.7503 | 1.7983 | 1.7938 | 3.7416 | 2.9203 | H6 | 2.1333 | 1.1017 | 2.6735 | 1.7977 | 1.7938 | 3.6842 | 2.4511 | H7 | 2.0843 | 3.3747 | 1.0863 | 4.1367 | 3.7416 | 3.6842 | 1.8878 | H8 | 2.1585 | 2.6310 | 1.0925 | 3.6482 | 2.9203 | 2.4511 | 1.8878 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H4 | 105.730 | O1 | C2 | H5 | 110.973 | |
O1 | C2 | H6 | 110.933 | O1 | C3 | H7 | 112.431 | |
O1 | C3 | H8 | 118.490 | C2 | O1 | C3 | 113.546 | |
H4 | C2 | H5 | 110.110 | H4 | C2 | H6 | 109.873 | |
H5 | C2 | H6 | 109.180 | H7 | C3 | H8 | 120.094 |