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 | D2D | 1A1 |
hartrees | |
---|---|
Energy at 0K | -192.237118 |
Energy at 298.15K | -192.238391 |
HF Energy | -191.518491 |
Nuclear repulsion energy | 121.043586 |
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 | 1918 | 1845 | ||||
2 | A1 | 738 | 710 | ||||
3 | B1 | 692 | 666 | ||||
4 | B2 | 2184 | 2100 | ||||
5 | B2 | 1323 | 1272 | ||||
6 | E | 3231 | 3107 | ||||
7 | E | 3231 | 3107 | ||||
8 | E | 3150 | 3029 | ||||
9 | E | 3149 | 3028 | ||||
10 | E | 1519 | 1461 | ||||
10 | E | 1466 | 1409 | ||||
11 | E | 1027 | 987 | ||||
11 | E | 1026 | 987 | ||||
12 | E | 830 | 798 | ||||
12 | E | 830 | 798 | ||||
13 | E | 458 | 441 | ||||
13 | E | 458 | 441 | ||||
14 | E | 319 | 307 | ||||
14 | E | 318 | 306 | ||||
15 | E | 157 | 151 | ||||
15 | E | 154 | 148 |
A | B | C |
---|---|---|
4.83528 | 0.06844 | 0.06844 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
C2 | 0.000 | 0.000 | 1.288 |
C3 | 0.000 | 0.000 | -1.288 |
C4 | 0.000 | 0.000 | 2.614 |
C5 | 0.000 | 0.000 | -2.614 |
H6 | 0.000 | 0.930 | 3.183 |
H7 | 0.000 | -0.930 | 3.183 |
H8 | 0.930 | 0.000 | -3.183 |
H9 | -0.930 | 0.000 | -3.183 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.2878 | 1.2878 | 2.6136 | 2.6136 | 3.3157 | 3.3157 | 3.3157 | 3.3157 | C2 | 1.2878 | 2.5756 | 1.3258 | 3.9014 | 2.1108 | 2.1108 | 4.5661 | 4.5661 | C3 | 1.2878 | 2.5756 | 3.9014 | 1.3258 | 4.5661 | 4.5661 | 2.1108 | 2.1108 | C4 | 2.6136 | 1.3258 | 3.9014 | 5.2272 | 1.0903 | 1.0903 | 5.8704 | 5.8704 | C5 | 2.6136 | 3.9014 | 1.3258 | 5.2272 | 5.8704 | 5.8704 | 1.0903 | 1.0903 | H6 | 3.3157 | 2.1108 | 4.5661 | 1.0903 | 5.8704 | 1.8599 | 6.4998 | 6.4998 | H7 | 3.3157 | 2.1108 | 4.5661 | 1.0903 | 5.8704 | 1.8599 | 6.4998 | 6.4998 | H8 | 3.3157 | 4.5661 | 2.1108 | 5.8704 | 1.0903 | 6.4998 | 6.4998 | 1.8599 | H9 | 3.3157 | 4.5661 | 2.1108 | 5.8704 | 1.0903 | 6.4998 | 6.4998 | 1.8599 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 180.000 | C1 | C3 | C5 | 180.000 | |
C2 | C1 | C3 | 180.000 | C2 | C4 | H6 | 121.464 | |
C2 | C4 | H7 | 121.464 | C3 | C5 | H8 | 121.464 | |
C3 | C5 | H9 | 121.464 | H6 | C4 | H7 | 117.071 | |
H8 | C5 | H9 | 117.071 |