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 | -190.081149 |
Energy at 298.15K | |
HF Energy | -189.965542 |
Nuclear repulsion energy | 120.908669 |
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 | 3393 | 3393 | 0.00 | |||
2 | A1 | 2061 | 2061 | 0.00 | |||
3 | A1 | 1584 | 1584 | 0.00 | |||
4 | A1 | 780 | 780 | 0.00 | |||
5 | B1 | 756 | 756 | 0.00 | |||
6 | B2 | 3394 | 3394 | 110.99 | |||
7 | B2 | 2304 | 2304 | 47.14 | |||
8 | B2 | 1637 | 1637 | 11.10 | |||
9 | B2 | 1414 | 1414 | 1.99 | |||
10 | E | 3532 | 3532 | 2.09 | |||
10 | E | 3532 | 3532 | 2.09 | |||
11 | E | 1100 | 1100 | 0.48 | |||
11 | E | 1100 | 1100 | 0.48 | |||
12 | E | 900 | 900 | 28.13 | |||
12 | E | 900 | 900 | 28.13 | |||
13 | E | 565 | 565 | 0.18 | |||
13 | E | 565 | 565 | 0.18 | |||
14 | E | 330 | 330 | 0.08 | |||
14 | E | 330 | 330 | 0.08 | |||
15 | E | 153 | 153 | 0.95 | |||
15 | E | 153 | 153 | 0.95 |
A | B | C |
---|---|---|
4.78997 | 0.06839 | 0.06839 |
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 | 1.287 |
C3 | 0.000 | 0.000 | -1.287 |
C4 | 0.000 | 0.000 | 2.613 |
C5 | 0.000 | 0.000 | -2.613 |
H6 | 0.000 | 0.934 | 3.192 |
H7 | 0.000 | -0.934 | 3.192 |
H8 | 0.934 | 0.000 | -3.192 |
H9 | -0.934 | 0.000 | -3.192 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.2872 | 1.2872 | 2.6132 | 2.6132 | 3.3264 | 3.3264 | 3.3264 | 3.3264 | C2 | 1.2872 | 2.5745 | 1.3259 | 3.9004 | 2.1220 | 2.1220 | 4.5761 | 4.5761 | C3 | 1.2872 | 2.5745 | 3.9004 | 1.3259 | 4.5761 | 4.5761 | 2.1220 | 2.1220 | C4 | 2.6132 | 1.3259 | 3.9004 | 5.2264 | 1.0993 | 1.0993 | 5.8803 | 5.8803 | C5 | 2.6132 | 3.9004 | 1.3259 | 5.2264 | 5.8803 | 5.8803 | 1.0993 | 1.0993 | H6 | 3.3264 | 2.1220 | 4.5761 | 1.0993 | 5.8803 | 1.8687 | 6.5202 | 6.5202 | H7 | 3.3264 | 2.1220 | 4.5761 | 1.0993 | 5.8803 | 1.8687 | 6.5202 | 6.5202 | H8 | 3.3264 | 4.5761 | 2.1220 | 5.8803 | 1.0993 | 6.5202 | 6.5202 | 1.8687 | H9 | 3.3264 | 4.5761 | 2.1220 | 5.8803 | 1.0993 | 6.5202 | 6.5202 | 1.8687 |
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 | 121.798 | |
C2 | C4 | H7 | 121.798 | C3 | C5 | H8 | 121.798 | |
C3 | C5 | H9 | 121.798 | H6 | C4 | H7 | 116.404 | |
H8 | C5 | H9 | 116.404 |