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 | -512.299194 |
Energy at 298.15K | -512.299442 |
HF Energy | -511.245951 |
Nuclear repulsion energy | 282.105381 |
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 | 1612 | 1520 | 0.00 | |||
2 | A1 | 734 | 692 | 0.00 | |||
3 | A1 | 390 | 368 | 0.00 | |||
4 | B1 | 156 | 148 | 0.00 | |||
5 | B2 | 2155 | 2033 | 930.45 | |||
6 | B2 | 1064 | 1004 | 489.56 | |||
7 | B2 | 574 | 541 | 21.42 | |||
8 | E | 1302 | 1228 | 280.62 | |||
8 | E | 1302 | 1228 | 280.62 | |||
9 | E | 617 | 582 | 33.76 | |||
9 | E | 617 | 582 | 33.76 | |||
10 | E | 551 | 520 | 2.62 | |||
10 | E | 551 | 520 | 2.62 | |||
11 | E | 70 | 66 | 0.13 | |||
11 | E | 70 | 66 | 0.13 |
A | B | C |
---|---|---|
0.18856 | 0.04101 | 0.04101 |
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 | 1.302 |
C3 | 0.000 | 0.000 | -1.302 |
F4 | 0.000 | 1.085 | 2.070 |
F5 | 0.000 | -1.085 | 2.070 |
F6 | 1.085 | 0.000 | -2.070 |
F7 | -1.085 | 0.000 | -2.070 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3016 | 1.3016 | 2.3371 | 2.3371 | 2.3371 | 2.3371 | C2 | 1.3016 | 2.6032 | 1.3293 | 1.3293 | 3.5419 | 3.5419 | C3 | 1.3016 | 2.6032 | 3.5419 | 3.5419 | 1.3293 | 1.3293 | F4 | 2.3371 | 1.3293 | 3.5419 | 2.1693 | 4.4153 | 4.4153 | F5 | 2.3371 | 1.3293 | 3.5419 | 2.1693 | 4.4153 | 4.4153 | F6 | 2.3371 | 3.5419 | 1.3293 | 4.4153 | 4.4153 | 2.1693 | F7 | 2.3371 | 3.5419 | 1.3293 | 4.4153 | 4.4153 | 2.1693 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.320 | C1 | C2 | F5 | 125.320 | |
C1 | C3 | F6 | 125.320 | C1 | C3 | F7 | 125.320 | |
C2 | C1 | C3 | 180.000 | F4 | C2 | F5 | 109.360 | |
F6 | C3 | F7 | 109.360 |