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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -376.602279 |
Energy at 298.15K | -376.606972 |
HF Energy | -375.818354 |
Nuclear repulsion energy | 201.128971 |
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 | 3121 | 2954 | 0.58 | |||
2 | A1 | 1497 | 1417 | 107.58 | |||
3 | A1 | 1353 | 1281 | 129.97 | |||
4 | A1 | 858 | 813 | 4.75 | |||
5 | A1 | 611 | 578 | 25.15 | |||
6 | A2 | 246 | 233 | 0.00 | |||
7 | E | 3217 | 3045 | 4.30 | |||
7 | E | 3217 | 3045 | 4.30 | |||
8 | E | 1536 | 1454 | 0.03 | |||
8 | E | 1536 | 1454 | 0.03 | |||
9 | E | 1336 | 1264 | 242.85 | |||
9 | E | 1336 | 1264 | 242.85 | |||
10 | E | 1025 | 970 | 38.03 | |||
10 | E | 1025 | 970 | 38.03 | |||
11 | E | 545 | 515 | 1.86 | |||
11 | E | 545 | 515 | 1.86 | |||
12 | E | 369 | 349 | 0.59 | |||
12 | E | 369 | 349 | 0.59 |
A | B | C |
---|---|---|
0.18175 | 0.17246 | 0.17246 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.500 |
C2 | 0.000 | 0.000 | 0.011 |
H3 | 0.000 | -0.973 | 1.837 |
H4 | 0.842 | 0.486 | 1.837 |
H5 | -0.842 | 0.486 | 1.837 |
F6 | 0.000 | 1.570 | -0.540 |
F7 | -1.360 | -0.785 | -0.540 |
F8 | 1.360 | -0.785 | -0.540 |
C1 | C2 | H3 | H4 | H5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4889 | 1.0293 | 1.0293 | 1.0293 | 2.5743 | 2.5743 | 2.5743 | C2 | 1.4889 | 2.0690 | 2.0690 | 2.0690 | 1.6642 | 1.6642 | 1.6642 | H3 | 1.0293 | 2.0690 | 1.6844 | 1.6844 | 3.4809 | 2.7450 | 2.7450 | H4 | 1.0293 | 2.0690 | 1.6844 | 1.6844 | 2.7450 | 3.4809 | 2.7450 | H5 | 1.0293 | 2.0690 | 1.6844 | 1.6844 | 2.7450 | 2.7450 | 3.4809 | F6 | 2.5743 | 1.6642 | 3.4809 | 2.7450 | 2.7450 | 2.7200 | 2.7200 | F7 | 2.5743 | 1.6642 | 2.7450 | 3.4809 | 2.7450 | 2.7200 | 2.7200 | F8 | 2.5743 | 1.6642 | 2.7450 | 2.7450 | 3.4809 | 2.7200 | 2.7200 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 109.332 | C1 | C2 | F7 | 109.332 | |
C1 | C2 | F8 | 109.332 | C2 | C1 | H3 | 109.128 | |
C2 | C1 | H4 | 109.128 | C2 | C1 | H5 | 109.128 | |
H3 | C1 | H4 | 109.812 | H3 | C1 | H5 | 109.812 | |
H4 | C1 | H5 | 109.813 | F6 | C2 | F7 | 109.611 | |
F6 | C2 | F8 | 109.611 | F7 | C2 | F8 | 109.610 |