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 | -154.258155 |
Energy at 298.15K | -154.263143 |
HF Energy | -154.080909 |
Nuclear repulsion energy | 75.089521 |
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 | 3872 | 3872 | 49.59 | |||
2 | A | 3166 | 3166 | 48.41 | |||
3 | A | 3151 | 3151 | 6.72 | |||
4 | A | 3103 | 3103 | 17.24 | |||
5 | A | 3014 | 3014 | 32.46 | |||
6 | A | 1515 | 1515 | 1.37 | |||
7 | A | 1490 | 1490 | 7.91 | |||
8 | A | 1469 | 1469 | 17.37 | |||
9 | A | 1409 | 1409 | 0.40 | |||
10 | A | 1294 | 1294 | 121.68 | |||
11 | A | 1230 | 1230 | 32.06 | |||
12 | A | 1071 | 1071 | 25.88 | |||
13 | A | 1040 | 1040 | 9.31 | |||
14 | A | 942 | 942 | 8.31 | |||
15 | A | 624 | 624 | 16.10 | |||
16 | A | 409 | 409 | 10.75 | |||
17 | A | 370 | 370 | 119.05 | |||
18 | A | 181 | 181 | 2.68 |
A | B | C |
---|---|---|
1.53611 | 0.31675 | 0.27783 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.094 | 0.508 | -0.107 |
C2 | 1.225 | -0.163 | 0.012 |
O3 | -1.163 | -0.342 | 0.022 |
H4 | -0.231 | 1.519 | 0.267 |
H5 | 1.285 | -1.015 | -0.670 |
H6 | 2.028 | 0.532 | -0.233 |
H7 | 1.411 | -0.547 | 1.025 |
H8 | -1.971 | 0.176 | -0.003 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4846 | 1.3718 | 1.0869 | 2.1300 | 2.1259 | 2.1588 | 1.9086 | C2 | 1.4846 | 2.3947 | 2.2393 | 1.0927 | 1.0906 | 1.0990 | 3.2135 | O3 | 1.3718 | 2.3947 | 2.0960 | 2.6316 | 3.3187 | 2.7705 | 0.9596 | H4 | 1.0869 | 2.2393 | 2.0960 | 3.0977 | 2.5151 | 2.7463 | 2.2145 | H5 | 2.1300 | 1.0927 | 2.6316 | 3.0977 | 1.7710 | 1.7627 | 3.5302 | H6 | 2.1259 | 1.0906 | 3.3187 | 2.5151 | 1.7710 | 1.7691 | 4.0211 | H7 | 2.1588 | 1.0990 | 2.7705 | 2.7463 | 1.7627 | 1.7691 | 3.6079 | H8 | 1.9086 | 3.2135 | 0.9596 | 2.2145 | 3.5302 | 4.0211 | 3.6079 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.551 | C1 | C2 | H6 | 110.352 | |
C1 | C2 | H7 | 112.496 | C1 | O3 | H8 | 108.600 | |
C2 | C1 | O3 | 113.882 | C2 | C1 | H4 | 120.321 | |
O3 | C1 | H4 | 116.492 | H5 | C2 | H6 | 108.419 | |
H5 | C2 | H7 | 107.072 | H6 | C2 | H7 | 107.793 |