Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2D | 1A1 |
hartrees | |
---|---|
Energy at 0K | -192.473437 |
Energy at 298.15K | -192.473874 |
HF Energy | -192.318061 |
Nuclear repulsion energy | 121.251201 |
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 | 3164 | 3164 | 0.00 | |||
2 | A1 | 1950 | 1950 | 0.00 | |||
3 | A1 | 1502 | 1502 | 0.00 | |||
4 | A1 | 747 | 747 | 0.00 | |||
5 | B1 | 712 | 712 | 0.00 | |||
6 | B2 | 3163 | 3163 | 3.93 | |||
7 | B2 | 2240 | 2240 | 119.87 | |||
8 | B2 | 1546 | 1546 | 6.61 | |||
9 | B2 | 1347 | 1347 | 9.59 | |||
10 | E | 3243 | 3243 | 5.15 | |||
10 | E | 3243 | 3243 | 5.15 | |||
11 | E | 1060 | 1060 | 0.68 | |||
11 | E | 1060 | 1060 | 0.68 | |||
12 | E | 905 | 905 | 72.13 | |||
12 | E | 905 | 905 | 72.13 | |||
13 | E | 353 | 353 | 0.20 | |||
13 | E | 353 | 353 | 0.20 | |||
14 | E | 185 | 185 | 1.55 | |||
14 | E | 185 | 185 | 1.55 | |||
15 | E | 52 | 52 | 1.62 | |||
15 | E | 52 | 52 | 1.62 |
A | B | C |
---|---|---|
4.90150 | 0.06863 | 0.06863 |
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 | 1.286 |
C3 | 0.000 | 0.000 | -1.286 |
C4 | 0.000 | 0.000 | 2.609 |
C5 | 0.000 | 0.000 | -2.609 |
H6 | 0.000 | 0.924 | 3.182 |
H7 | 0.000 | -0.924 | 3.182 |
H8 | 0.924 | 0.000 | -3.182 |
H9 | -0.924 | 0.000 | -3.182 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.2858 | 1.2858 | 2.6094 | 2.6094 | 3.3131 | 3.3131 | 3.3131 | 3.3131 | C2 | 1.2858 | 2.5716 | 1.3235 | 3.8952 | 2.1090 | 2.1090 | 4.5621 | 4.5621 | C3 | 1.2858 | 2.5716 | 3.8952 | 1.3235 | 4.5621 | 4.5621 | 2.1090 | 2.1090 | C4 | 2.6094 | 1.3235 | 3.8952 | 5.2187 | 1.0866 | 1.0866 | 5.8643 | 5.8643 | C5 | 2.6094 | 3.8952 | 1.3235 | 5.2187 | 5.8643 | 5.8643 | 1.0866 | 1.0866 | H6 | 3.3131 | 2.1090 | 4.5621 | 1.0866 | 5.8643 | 1.8473 | 6.4962 | 6.4962 | H7 | 3.3131 | 2.1090 | 4.5621 | 1.0866 | 5.8643 | 1.8473 | 6.4962 | 6.4962 | H8 | 3.3131 | 4.5621 | 2.1090 | 5.8643 | 1.0866 | 6.4962 | 6.4962 | 1.8473 | H9 | 3.3131 | 4.5621 | 2.1090 | 5.8643 | 1.0866 | 6.4962 | 6.4962 | 1.8473 |
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 | 121.786 | |
C2 | C4 | H7 | 121.786 | C3 | C5 | H8 | 121.786 | |
C3 | C5 | H9 | 121.786 | H6 | C4 | H7 | 116.428 | |
H8 | C5 | H9 | 116.428 |