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 | -152.881869 |
Energy at 298.15K | -152.886847 |
HF Energy | -152.599475 |
Nuclear repulsion energy | 73.933100 |
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 | 3645 | 3392 | 8.00 | |||
2 | A | 3183 | 2962 | 42.88 | |||
3 | A | 3164 | 2944 | 16.25 | |||
4 | A | 3140 | 2922 | 17.40 | |||
5 | A | 3068 | 2855 | 21.30 | |||
6 | A | 1605 | 1493 | 2.96 | |||
7 | A | 1583 | 1473 | 6.53 | |||
8 | A | 1509 | 1404 | 16.93 | |||
9 | A | 1491 | 1388 | 2.64 | |||
10 | A | 1327 | 1235 | 100.97 | |||
11 | A | 1204 | 1120 | 32.67 | |||
12 | A | 1122 | 1044 | 4.71 | |||
13 | A | 1077 | 1002 | 64.50 | |||
14 | A | 931 | 866 | 4.79 | |||
15 | A | 670 | 624 | 13.79 | |||
16 | A | 402 | 374 | 16.41 | |||
17 | A | 347 | 323 | 172.41 | |||
18 | A | 172 | 160 | 3.31 |
A | B | C |
---|---|---|
1.47593 | 0.30821 | 0.26960 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.082 | 0.530 | -0.106 |
C2 | 1.241 | -0.177 | 0.010 |
O3 | -1.184 | -0.342 | 0.030 |
H4 | -0.188 | 1.539 | 0.289 |
H5 | 1.243 | -1.051 | -0.646 |
H6 | 2.053 | 0.492 | -0.284 |
H7 | 1.429 | -0.525 | 1.035 |
H8 | -2.022 | 0.161 | -0.061 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5043 | 1.4120 | 1.0884 | 2.1325 | 2.1425 | 2.1669 | 1.9761 | C2 | 1.5043 | 2.4300 | 2.2502 | 1.0932 | 1.0929 | 1.0984 | 3.2815 | O3 | 1.4120 | 2.4300 | 2.1443 | 2.6168 | 3.3571 | 2.8047 | 0.9826 | H4 | 1.0884 | 2.2502 | 2.1443 | 3.1033 | 2.5386 | 2.7255 | 2.3213 | H5 | 2.1325 | 1.0932 | 2.6168 | 3.1033 | 1.7805 | 1.7716 | 3.5318 | H6 | 2.1425 | 1.0929 | 3.3571 | 2.5386 | 1.7805 | 1.7788 | 4.0950 | H7 | 2.1669 | 1.0984 | 2.8047 | 2.7255 | 1.7716 | 1.7788 | 3.6854 | H8 | 1.9761 | 3.2815 | 0.9826 | 2.3213 | 3.5318 | 4.0950 | 3.6854 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 109.353 | C1 | C2 | H6 | 110.158 | |
C1 | C2 | H7 | 111.785 | C1 | O3 | H8 | 109.926 | |
C2 | C1 | O3 | 112.828 | C2 | C1 | H4 | 119.570 | |
O3 | C1 | H4 | 117.505 | H5 | C2 | H6 | 109.069 | |
H5 | C2 | H7 | 107.877 | H6 | C2 | H7 | 108.533 |