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 | -231.390450 |
Energy at 298.15K | -231.394743 |
HF Energy | -230.551294 |
Nuclear repulsion energy | 188.057225 |
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' | 3157 | 3037 | ||||
2 | A1' | 1882 | 1811 | ||||
3 | A1' | 1494 | 1437 | ||||
4 | A1' | 790 | 760 | ||||
5 | A1" | 734 | 707 | ||||
6 | A2' | 3244 | 3121 | ||||
7 | A2' | 1101 | 1059 | ||||
8 | A2' | 502 | 483 | ||||
9 | A2" | 855 | 823 | ||||
10 | A2" | 194 | 186 | ||||
11 | E' | 3245 | 3122 | ||||
11 | E' | 3245 | 3122 | ||||
12 | E' | 3158 | 3038 | ||||
12 | E' | 3157 | 3038 | ||||
13 | E' | 1675 | 1612 | ||||
13 | E' | 1675 | 1612 | ||||
14 | E' | 1456 | 1401 | ||||
14 | E' | 1456 | 1401 | ||||
15 | E' | 1137 | 1094 | ||||
15 | E' | 1137 | 1094 | ||||
16 | E' | 798 | 767 | ||||
16 | E' | 797 | 767 | ||||
17 | E' | 220 | 212 | ||||
17 | E' | 219 | 211 | ||||
18 | E" | 848 | 816 | ||||
18 | E" | 848 | 816 | ||||
19 | E" | 739 | 711 | ||||
19 | E" | 739 | 711 | ||||
20 | E" | 314 | 302 | ||||
20 | E" | 314 | 302 |
A | B | C |
---|---|---|
0.13607 | 0.13607 | 0.06804 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.839 | 0.000 |
C2 | 0.727 | -0.420 | 0.000 |
C3 | -0.727 | -0.420 | 0.000 |
C4 | 0.000 | 2.183 | 0.000 |
C5 | 1.890 | -1.091 | 0.000 |
C6 | -1.890 | -1.091 | 0.000 |
H7 | -0.931 | 2.748 | 0.000 |
H8 | 0.931 | 2.748 | 0.000 |
H9 | 2.846 | -0.567 | 0.000 |
H10 | 1.914 | -2.181 | 0.000 |
H11 | -1.914 | -2.181 | 0.000 |
H12 | -2.846 | -0.567 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4535 | 1.4535 | 1.3435 | 2.7019 | 2.7019 | 2.1239 | 2.1239 | 3.1742 | 3.5753 | 3.5753 | 3.1742 | C2 | 1.4535 | 1.4535 | 2.7019 | 1.3435 | 2.7019 | 3.5753 | 3.1742 | 2.1239 | 2.1239 | 3.1742 | 3.5753 | C3 | 1.4535 | 1.4535 | 2.7019 | 2.7019 | 1.3435 | 3.1742 | 3.5753 | 3.5753 | 3.1742 | 2.1239 | 2.1239 | C4 | 1.3435 | 2.7019 | 2.7019 | 3.7806 | 3.7806 | 1.0895 | 1.0895 | 3.9574 | 4.7647 | 4.7647 | 3.9574 | C5 | 2.7019 | 1.3435 | 2.7019 | 3.7806 | 3.7806 | 4.7647 | 3.9574 | 1.0895 | 1.0895 | 3.9574 | 4.7647 | C6 | 2.7019 | 2.7019 | 1.3435 | 3.7806 | 3.7806 | 3.9574 | 4.7647 | 4.7647 | 3.9574 | 1.0895 | 1.0895 | H7 | 2.1239 | 3.5753 | 3.1742 | 1.0895 | 4.7647 | 3.9574 | 1.8626 | 5.0257 | 5.6911 | 5.0257 | 3.8285 | H8 | 2.1239 | 3.1742 | 3.5753 | 1.0895 | 3.9574 | 4.7647 | 1.8626 | 3.8285 | 5.0257 | 5.6911 | 5.0257 | H9 | 3.1742 | 2.1239 | 3.5753 | 3.9574 | 1.0895 | 4.7647 | 5.0257 | 3.8285 | 1.8626 | 5.0257 | 5.6911 | H10 | 3.5753 | 2.1239 | 3.1742 | 4.7647 | 1.0895 | 3.9574 | 5.6911 | 5.0257 | 1.8626 | 3.8285 | 5.0257 | H11 | 3.5753 | 3.1742 | 2.1239 | 4.7647 | 3.9574 | 1.0895 | 5.0257 | 5.6911 | 5.0257 | 3.8285 | 1.8626 | H12 | 3.1742 | 3.5753 | 2.1239 | 3.9574 | 4.7647 | 1.0895 | 3.8285 | 5.0257 | 5.6911 | 5.0257 | 1.8626 |
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 | 121.260 | C1 | C4 | H8 | 121.260 | |
C2 | C1 | C3 | 60.000 | C2 | C1 | C4 | 150.000 | |
C2 | C3 | C6 | 150.000 | C2 | C5 | H9 | 121.260 | |
C2 | C5 | H10 | 121.260 | C3 | C1 | C4 | 150.000 | |
C3 | C2 | C5 | 150.000 | C3 | C6 | H11 | 121.260 | |
C3 | C6 | H12 | 121.260 | H7 | C4 | H8 | 117.480 | |
H9 | C5 | H10 | 117.480 | H11 | C6 | H12 | 117.480 |