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 | -154.285626 |
Energy at 298.15K | -154.290630 |
HF Energy | -154.111433 |
Nuclear repulsion energy | 75.017455 |
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 | 3881 | 3881 | 55.61 | |||
2 | A | 3148 | 3148 | 58.94 | |||
3 | A | 3132 | 3132 | 6.34 | |||
4 | A | 3084 | 3084 | 20.98 | |||
5 | A | 2993 | 2993 | 43.19 | |||
6 | A | 1508 | 1508 | 1.75 | |||
7 | A | 1482 | 1482 | 12.87 | |||
8 | A | 1467 | 1467 | 14.68 | |||
9 | A | 1407 | 1407 | 0.20 | |||
10 | A | 1294 | 1294 | 127.78 | |||
11 | A | 1220 | 1220 | 38.47 | |||
12 | A | 1073 | 1073 | 29.29 | |||
13 | A | 1040 | 1040 | 8.29 | |||
14 | A | 941 | 941 | 9.07 | |||
15 | A | 620 | 620 | 16.93 | |||
16 | A | 415 | 415 | 10.77 | |||
17 | A | 367 | 367 | 131.82 | |||
18 | A | 187 | 187 | 3.63 |
A | B | C |
---|---|---|
1.52950 | 0.31646 | 0.27745 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.093 | 0.510 | -0.107 |
C2 | 1.225 | -0.164 | 0.012 |
O3 | -1.164 | -0.342 | 0.022 |
H4 | -0.229 | 1.521 | 0.268 |
H5 | 1.281 | -1.016 | -0.670 |
H6 | 2.032 | 0.529 | -0.232 |
H7 | 1.404 | -0.548 | 1.027 |
H8 | -1.970 | 0.178 | -0.003 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4852 | 1.3755 | 1.0874 | 2.1291 | 2.1283 | 2.1559 | 1.9097 | C2 | 1.4852 | 2.3964 | 2.2409 | 1.0930 | 1.0912 | 1.0999 | 3.2140 | O3 | 1.3755 | 2.3964 | 2.0996 | 2.6298 | 3.3228 | 2.7659 | 0.9596 | H4 | 1.0874 | 2.2409 | 2.0996 | 3.0983 | 2.5194 | 2.7436 | 2.2159 | H5 | 2.1291 | 1.0930 | 2.6298 | 3.0983 | 1.7726 | 1.7653 | 3.5277 | H6 | 2.1283 | 1.0912 | 3.3228 | 2.5194 | 1.7726 | 1.7719 | 4.0242 | H7 | 2.1559 | 1.0999 | 2.7659 | 2.7436 | 1.7653 | 1.7719 | 3.6023 | H8 | 1.9097 | 3.2140 | 0.9596 | 2.2159 | 3.5277 | 4.0242 | 3.6023 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.419 | C1 | C2 | H6 | 110.466 | |
C1 | C2 | H7 | 112.160 | C1 | O3 | H8 | 108.423 | |
C2 | C1 | O3 | 113.743 | C2 | C1 | H4 | 120.381 | |
O3 | C1 | H4 | 116.483 | H5 | C2 | H6 | 108.497 | |
H5 | C2 | H7 | 107.217 | H6 | C2 | H7 | 107.943 |