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 | -192.728181 |
Energy at 298.15K | |
HF Energy | -192.440532 |
Nuclear repulsion energy | 122.435448 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | B2 | 5006i | 4803i | 0.72 | |||
2 | B2 | 6908i | 6628i | 0.44 | |||
3 | B2 | 8481i | 8137i | 1.41 | |||
4 | B2 | 9275i | 8898i | 9.74 | |||
5 | B2 | 9487i | 9102i | 0.68 | |||
6 | B2 | 10965i | 10520i | 2.76 | |||
7 | B2 | 11074i | 10624i | 29.29 | |||
8 | B2 | 11674i | 11200i | 13.89 | |||
9 | B2 | 11884i | 11401i | 108.47 | |||
10 | B2 | 12165i | 11672i | 0.06 | |||
10 | B2 | 14485i | 13897i | 11.45 | |||
11 | B2 | 19736i | 18935i | 34.19 | |||
11 | B2 | 21216i | 20355i | 0.27 | |||
12 | B2 | 21478i | 20606i | 65.01 | |||
12 | B2 | 21484i | 20612i | 12.97 | |||
13 | B2 | 26636i | 25554i | 63.49 | |||
13 | B2 | 35443i | 34004i | 280.80 | |||
14 | B2 | 41275i | 39599i | 1.01 | |||
14 | B2 | 75039i | 71992i | 394.61 | |||
15 | B2 | 77275i | 74137i | 774.41 | |||
15 | B2 | 78873i | 75671i | 3647.12 |
A | B | C |
---|---|---|
4.87935 | 0.07008 | 0.07008 |
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 | 1.273 |
C3 | 0.000 | 0.000 | -1.273 |
C4 | 0.000 | 0.000 | 2.583 |
C5 | 0.000 | 0.000 | -2.583 |
H6 | 0.000 | 0.926 | 3.142 |
H7 | 0.000 | -0.926 | 3.142 |
H8 | 0.926 | 0.000 | -3.142 |
H9 | -0.926 | 0.000 | -3.142 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.2730 | 1.2730 | 2.5830 | 2.5830 | 3.2754 | 3.2754 | 3.2754 | 3.2754 | C2 | 1.2730 | 2.5460 | 1.3099 | 3.8560 | 2.0856 | 2.0856 | 4.5109 | 4.5109 | C3 | 1.2730 | 2.5460 | 3.8560 | 1.3099 | 4.5109 | 4.5109 | 2.0856 | 2.0856 | C4 | 2.5830 | 1.3099 | 3.8560 | 5.1659 | 1.0814 | 1.0814 | 5.7992 | 5.7992 | C5 | 2.5830 | 3.8560 | 1.3099 | 5.1659 | 5.7992 | 5.7992 | 1.0814 | 1.0814 | H6 | 3.2754 | 2.0856 | 4.5109 | 1.0814 | 5.7992 | 1.8515 | 6.4187 | 6.4187 | H7 | 3.2754 | 2.0856 | 4.5109 | 1.0814 | 5.7992 | 1.8515 | 6.4187 | 6.4187 | H8 | 3.2754 | 4.5109 | 2.0856 | 5.7992 | 1.0814 | 6.4187 | 6.4187 | 1.8515 | H9 | 3.2754 | 4.5109 | 2.0856 | 5.7992 | 1.0814 | 6.4187 | 6.4187 | 1.8515 |
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 | 121.122 | |
C2 | C4 | H7 | 121.122 | C3 | C5 | H8 | 121.122 | |
C3 | C5 | H9 | 121.122 | H6 | C4 | H7 | 117.756 | |
H8 | C5 | H9 | 117.756 |