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 | -509.119806 |
Energy at 298.15K | -509.120323 |
HF Energy | -508.484214 |
Nuclear repulsion energy | 280.948986 |
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 | 1662 | 1553 | 0.00 | |||
2 | A1 | 745 | 696 | 0.00 | |||
3 | A1 | 397 | 371 | 0.00 | |||
4 | B1 | 163 | 152 | 0.00 | |||
5 | B2 | 2285 | 2135 | 824.33 | |||
6 | B2 | 1089 | 1018 | 377.80 | |||
7 | B2 | 577 | 540 | 25.14 | |||
8 | E | 1360 | 1271 | 243.57 | |||
8 | E | 1360 | 1271 | 243.57 | |||
9 | E | 728 | 680 | 71.85 | |||
9 | E | 728 | 680 | 71.85 | |||
10 | E | 579 | 541 | 1.31 | |||
10 | E | 579 | 541 | 1.31 | |||
11 | E | 90 | 84 | 0.02 | |||
11 | E | 90 | 84 | 0.02 |
A | B | C |
---|---|---|
0.18537 | 0.04096 | 0.04096 |
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 |
F4 | 0.000 | 1.094 | 2.072 |
F5 | 0.000 | -1.094 | 2.072 |
F6 | 1.094 | 0.000 | -2.072 |
F7 | -1.094 | 0.000 | -2.072 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2857 | 1.2857 | 2.3434 | 2.3434 | 2.3434 | 2.3434 | C2 | 1.2857 | 2.5714 | 1.3474 | 1.3474 | 3.5318 | 3.5318 | C3 | 1.2857 | 2.5714 | 3.5318 | 3.5318 | 1.3474 | 1.3474 | F4 | 2.3434 | 1.3474 | 3.5318 | 2.1879 | 4.4241 | 4.4241 | F5 | 2.3434 | 1.3474 | 3.5318 | 2.1879 | 4.4241 | 4.4241 | F6 | 2.3434 | 3.5318 | 1.3474 | 4.4241 | 4.4241 | 2.1879 | F7 | 2.3434 | 3.5318 | 1.3474 | 4.4241 | 4.4241 | 2.1879 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.722 | C1 | C2 | F5 | 125.722 | |
C1 | C3 | F6 | 125.722 | C1 | C3 | F7 | 125.722 | |
C2 | C1 | C3 | 180.000 | F4 | C2 | F5 | 108.556 | |
F6 | C3 | F7 | 108.556 |