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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -910.178630 |
Energy at 298.15K | -910.181342 |
HF Energy | -908.997418 |
Nuclear repulsion energy | 763.739549 |
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 | 1241 | 1195 | 10.80 | |||
2 | A1 | 1132 | 1090 | 270.92 | |||
3 | A1 | 1039 | 1000 | 183.86 | |||
4 | A1 | 678 | 653 | 1.91 | |||
5 | A1 | 590 | 569 | 4.92 | |||
6 | A1 | 470 | 452 | 15.46 | |||
7 | A1 | 340 | 327 | 0.02 | |||
8 | A1 | 291 | 280 | 0.81 | |||
9 | A1 | 142 | 137 | 1.88 | |||
10 | A2 | 1070 | 1030 | 0.00 | |||
11 | A2 | 497 | 479 | 0.00 | |||
12 | A2 | 314 | 302 | 0.00 | |||
13 | A2 | 210 | 202 | 0.00 | |||
14 | A2 | 17 | 16 | 0.00 | |||
15 | B1 | 1115 | 1074 | 489.26 | |||
16 | B1 | 1071 | 1031 | 55.52 | |||
17 | B1 | 558 | 537 | 1.20 | |||
18 | B1 | 405 | 390 | 7.22 | |||
19 | B1 | 202 | 195 | 7.92 | |||
20 | B1 | 78 | 75 | 0.05 | |||
21 | B2 | 1274 | 1227 | 90.67 | |||
22 | B2 | 1060 | 1021 | 44.78 | |||
23 | B2 | 912 | 878 | 237.06 | |||
24 | B2 | 631 | 608 | 54.31 | |||
25 | B2 | 466 | 449 | 12.36 | |||
26 | B2 | 313 | 302 | 0.08 | |||
27 | B2 | 252 | 243 | 4.46 |
A | B | C |
---|---|---|
0.05092 | 0.02947 | 0.02788 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.588 |
C2 | 0.000 | 1.341 | -0.235 |
C3 | 0.000 | -1.341 | -0.235 |
F4 | 1.152 | 0.000 | 1.419 |
F5 | -1.152 | 0.000 | 1.419 |
F6 | 0.000 | 2.432 | 0.646 |
F7 | 0.000 | -2.432 | 0.646 |
F8 | 1.140 | 1.428 | -1.052 |
F9 | -1.140 | 1.428 | -1.052 |
F10 | -1.140 | -1.428 | -1.052 |
F11 | 1.140 | -1.428 | -1.052 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5731 | 1.5731 | 1.4205 | 1.4205 | 2.4323 | 2.4323 | 2.4547 | 2.4547 | 2.4547 | 2.4547 | C2 | 1.5731 | 2.6815 | 2.4209 | 2.4209 | 1.4021 | 3.8738 | 1.4049 | 1.4049 | 3.1034 | 3.1034 | C3 | 1.5731 | 2.6815 | 2.4209 | 2.4209 | 3.8738 | 1.4021 | 3.1034 | 3.1034 | 1.4049 | 1.4049 | F4 | 1.4205 | 2.4209 | 2.4209 | 2.3041 | 2.7996 | 2.7996 | 2.8533 | 3.6599 | 3.6599 | 2.8533 | F5 | 1.4205 | 2.4209 | 2.4209 | 2.3041 | 2.7996 | 2.7996 | 3.6599 | 2.8533 | 2.8533 | 3.6599 | F6 | 2.4323 | 1.4021 | 3.8738 | 2.7996 | 2.7996 | 4.8632 | 2.2777 | 2.2777 | 4.3675 | 4.3675 | F7 | 2.4323 | 3.8738 | 1.4021 | 2.7996 | 2.7996 | 4.8632 | 4.3675 | 4.3675 | 2.2777 | 2.2777 | F8 | 2.4547 | 1.4049 | 3.1034 | 2.8533 | 3.6599 | 2.2777 | 4.3675 | 2.2802 | 3.6543 | 2.8556 | F9 | 2.4547 | 1.4049 | 3.1034 | 3.6599 | 2.8533 | 2.2777 | 4.3675 | 2.2802 | 2.8556 | 3.6543 | F10 | 2.4547 | 3.1034 | 1.4049 | 3.6599 | 2.8533 | 4.3675 | 2.2777 | 3.6543 | 2.8556 | 2.2802 | F11 | 2.4547 | 3.1034 | 1.4049 | 2.8533 | 3.6599 | 4.3675 | 2.2777 | 2.8556 | 3.6543 | 2.2802 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 109.539 | C1 | C2 | F8 | 110.901 | |
C1 | C2 | F9 | 110.901 | C1 | C3 | F7 | 109.539 | |
C1 | C3 | F10 | 110.901 | C1 | C3 | F11 | 110.901 | |
C2 | C1 | C3 | 116.918 | C2 | C1 | F4 | 107.821 | |
C2 | C1 | F5 | 107.821 | C3 | C1 | F4 | 107.821 | |
C3 | C1 | F5 | 107.821 | F4 | C1 | F5 | 108.387 | |
F6 | C2 | F8 | 108.470 | F6 | C2 | F9 | 108.470 | |
F7 | C3 | F10 | 108.470 | F7 | C3 | F11 | 108.470 | |
F8 | C2 | F9 | 108.490 | F10 | C3 | F11 | 108.490 |