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 | D3H | 1A' |
hartrees | |
---|---|
Energy at 0K | -231.477040 |
Energy at 298.15K | -231.481260 |
HF Energy | -230.575005 |
Nuclear repulsion energy | 186.497760 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1' | 3136 | 3067 | ||||
2 | A1' | 1845 | 1804 | ||||
3 | A1' | 1463 | 1430 | ||||
4 | A1' | 771 | 754 | ||||
5 | A1" | 712 | 696 | ||||
6 | A2' | 3237 | 3165 | ||||
7 | A2' | 1081 | 1057 | ||||
8 | A2' | 483 | 472 | ||||
9 | A2" | 874 | 855 | ||||
10 | A2" | 188 | 183 | ||||
11 | E' | 3237 | 3165 | ||||
11 | E' | 3237 | 3165 | ||||
12 | E' | 3136 | 3067 | ||||
12 | E' | 3136 | 3067 | ||||
13 | E' | 1643 | 1607 | ||||
13 | E' | 1643 | 1607 | ||||
14 | E' | 1426 | 1394 | ||||
14 | E' | 1426 | 1394 | ||||
15 | E' | 1112 | 1088 | ||||
15 | E' | 1112 | 1087 | ||||
16 | E' | 776 | 759 | ||||
16 | E' | 776 | 759 | ||||
17 | E' | 215 | 210 | ||||
17 | E' | 215 | 210 | ||||
18 | E" | 867 | 847 | ||||
18 | E" | 867 | 847 | ||||
19 | E" | 720 | 704 | ||||
19 | E" | 720 | 704 | ||||
20 | E" | 289 | 283 | ||||
20 | E" | 289 | 283 |
A | B | C |
---|---|---|
0.13379 | 0.13379 | 0.06690 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.847 | 0.000 |
C2 | 0.733 | -0.423 | 0.000 |
C3 | -0.733 | -0.423 | 0.000 |
C4 | 0.000 | 2.202 | 0.000 |
C5 | 1.907 | -1.101 | 0.000 |
C6 | -1.907 | -1.101 | 0.000 |
H7 | -0.941 | 2.764 | 0.000 |
H8 | 0.941 | 2.764 | 0.000 |
H9 | 2.864 | -0.567 | 0.000 |
H10 | 1.923 | -2.197 | 0.000 |
H11 | -1.923 | -2.197 | 0.000 |
H12 | -2.864 | -0.567 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4668 | 1.4668 | 1.3555 | 2.7263 | 2.7263 | 2.1359 | 2.1359 | 3.1945 | 3.6008 | 3.6008 | 3.1945 | C2 | 1.4668 | 1.4668 | 2.7263 | 1.3555 | 2.7263 | 3.6008 | 3.1945 | 2.1359 | 2.1359 | 3.1945 | 3.6008 | C3 | 1.4668 | 1.4668 | 2.7263 | 2.7263 | 1.3555 | 3.1945 | 3.6008 | 3.6008 | 3.1945 | 2.1359 | 2.1359 | C4 | 1.3555 | 2.7263 | 2.7263 | 3.8146 | 3.8146 | 1.0961 | 1.0961 | 3.9844 | 4.8016 | 4.8016 | 3.9844 | C5 | 2.7263 | 1.3555 | 2.7263 | 3.8146 | 3.8146 | 4.8016 | 3.9844 | 1.0961 | 1.0961 | 3.9844 | 4.8016 | C6 | 2.7263 | 2.7263 | 1.3555 | 3.8146 | 3.8146 | 3.9844 | 4.8016 | 4.8016 | 3.9844 | 1.0961 | 1.0961 | H7 | 2.1359 | 3.6008 | 3.1945 | 1.0961 | 4.8016 | 3.9844 | 1.8823 | 5.0577 | 5.7290 | 5.0577 | 3.8467 | H8 | 2.1359 | 3.1945 | 3.6008 | 1.0961 | 3.9844 | 4.8016 | 1.8823 | 3.8467 | 5.0577 | 5.7290 | 5.0577 | H9 | 3.1945 | 2.1359 | 3.6008 | 3.9844 | 1.0961 | 4.8016 | 5.0577 | 3.8467 | 1.8823 | 5.0577 | 5.7290 | H10 | 3.6008 | 2.1359 | 3.1945 | 4.8016 | 1.0961 | 3.9844 | 5.7290 | 5.0577 | 1.8823 | 3.8467 | 5.0577 | H11 | 3.6008 | 3.1945 | 2.1359 | 4.8016 | 3.9844 | 1.0961 | 5.0577 | 5.7290 | 5.0577 | 3.8467 | 1.8823 | H12 | 3.1945 | 3.6008 | 2.1359 | 3.9844 | 4.8016 | 1.0961 | 3.8467 | 5.0577 | 5.7290 | 5.0577 | 1.8823 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 60.000 | C1 | C2 | C5 | 150.000 | |
C1 | C3 | C2 | 60.000 | C1 | C3 | C6 | 150.000 | |
C1 | C4 | H7 | 120.838 | C1 | C4 | H8 | 120.838 | |
C2 | C1 | C3 | 60.000 | C2 | C1 | C4 | 150.000 | |
C2 | C3 | C6 | 150.000 | C2 | C5 | H9 | 120.838 | |
C2 | C5 | H10 | 120.838 | C3 | C1 | C4 | 150.000 | |
C3 | C2 | C5 | 150.000 | C3 | C6 | H11 | 120.838 | |
C3 | C6 | H12 | 120.838 | H7 | C4 | H8 | 118.324 | |
H9 | C5 | H10 | 118.324 | H11 | C6 | H12 | 118.324 |