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 | -153.993574 |
Energy at 298.15K | -153.998574 |
HF Energy | -153.481645 |
Nuclear repulsion energy | 74.368206 |
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 | 3859 | 3718 | 52.42 | |||
2 | A | 3155 | 3039 | 43.29 | |||
3 | A | 3129 | 3014 | 8.85 | |||
4 | A | 3082 | 2969 | 18.70 | |||
5 | A | 2997 | 2887 | 33.43 | |||
6 | A | 1481 | 1427 | 2.58 | |||
7 | A | 1462 | 1409 | 12.99 | |||
8 | A | 1453 | 1400 | 9.50 | |||
9 | A | 1384 | 1333 | 0.58 | |||
10 | A | 1291 | 1244 | 114.88 | |||
11 | A | 1201 | 1157 | 49.17 | |||
12 | A | 1069 | 1030 | 20.81 | |||
13 | A | 1024 | 987 | 4.42 | |||
14 | A | 928 | 894 | 12.99 | |||
15 | A | 621 | 598 | 14.54 | |||
16 | A | 408 | 393 | 8.80 | |||
17 | A | 376 | 362 | 116.73 | |||
18 | A | 187 | 180 | 4.24 |
A | B | C |
---|---|---|
1.49654 | 0.31152 | 0.27299 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.092 | 0.517 | -0.110 |
C2 | 1.235 | -0.168 | 0.013 |
O3 | -1.173 | -0.344 | 0.024 |
H4 | -0.234 | 1.535 | 0.275 |
H5 | 1.299 | -1.013 | -0.695 |
H6 | 2.049 | 0.542 | -0.211 |
H7 | 1.399 | -0.571 | 1.034 |
H8 | -1.988 | 0.171 | -0.011 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4982 | 1.3889 | 1.0981 | 2.1486 | 2.1429 | 2.1709 | 1.9299 | C2 | 1.4982 | 2.4152 | 2.2645 | 1.1040 | 1.1025 | 1.1098 | 3.2409 | O3 | 1.3889 | 2.4152 | 2.1165 | 2.6602 | 3.3499 | 2.7727 | 0.9641 | H4 | 1.0981 | 2.2645 | 2.1165 | 3.1279 | 2.5362 | 2.7712 | 2.2408 | H5 | 2.1486 | 1.1040 | 2.6602 | 3.1279 | 1.7926 | 1.7865 | 3.5598 | H6 | 2.1429 | 1.1025 | 3.3499 | 2.5362 | 1.7926 | 1.7920 | 4.0584 | H7 | 2.1709 | 1.1098 | 2.7727 | 2.7712 | 1.7865 | 1.7920 | 3.6209 | H8 | 1.9299 | 3.2409 | 0.9641 | 2.2408 | 3.5598 | 4.0584 | 3.6209 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.406 | C1 | C2 | H6 | 110.039 | |
C1 | C2 | H7 | 111.826 | C1 | O3 | H8 | 108.865 | |
C2 | C1 | O3 | 113.501 | C2 | C1 | H4 | 120.649 | |
O3 | C1 | H4 | 116.154 | H5 | C2 | H6 | 108.666 | |
H5 | C2 | H7 | 107.607 | H6 | C2 | H7 | 108.197 |