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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -574.121584 |
Energy at 298.15K | -574.124767 |
HF Energy | -573.314340 |
Nuclear repulsion energy | 348.649105 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3158 | 3043 | 7.95 | |||
2 | A' | 1442 | 1389 | 2.47 | |||
3 | A' | 1321 | 1273 | 105.49 | |||
4 | A' | 1194 | 1151 | 172.80 | |||
5 | A' | 1081 | 1041 | 84.94 | |||
6 | A' | 844 | 814 | 66.31 | |||
7 | A' | 669 | 645 | 34.04 | |||
8 | A' | 528 | 509 | 24.67 | |||
9 | A' | 475 | 458 | 16.03 | |||
10 | A' | 343 | 331 | 0.12 | |||
11 | A' | 239 | 230 | 6.32 | |||
12 | A" | 1398 | 1347 | 6.95 | |||
13 | A" | 1220 | 1176 | 243.11 | |||
14 | A" | 1127 | 1086 | 85.51 | |||
15 | A" | 549 | 529 | 2.01 | |||
16 | A" | 387 | 373 | 3.20 | |||
17 | A" | 204 | 197 | 4.42 | |||
18 | A" | 75 | 73 | 1.34 |
A | B | C |
---|---|---|
0.11275 | 0.07731 | 0.06345 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.119 | -0.596 | 0.000 |
C2 | -0.627 | 0.739 | 0.000 |
F3 | 1.496 | -0.426 | 0.000 |
F4 | -0.242 | -1.331 | 1.130 |
F5 | -0.242 | -1.331 | -1.130 |
F6 | -0.242 | 1.463 | -1.148 |
F7 | -0.242 | 1.463 | 1.148 |
H8 | -1.712 | 0.605 | 0.000 |
C1 | C2 | F3 | F4 | F5 | F6 | F7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5296 | 1.3878 | 1.3953 | 1.3953 | 2.3847 | 2.3847 | 2.1895 | C2 | 1.5296 | 2.4221 | 2.3899 | 2.3899 | 1.4105 | 1.4105 | 1.0934 | F3 | 1.3878 | 2.4221 | 2.2619 | 2.2619 | 2.8120 | 2.8120 | 3.3698 | F4 | 1.3953 | 2.3899 | 2.2619 | 2.2595 | 3.6047 | 2.7939 | 2.6805 | F5 | 1.3953 | 2.3899 | 2.2619 | 2.2595 | 2.7939 | 3.6047 | 2.6805 | F6 | 2.3847 | 1.4105 | 2.8120 | 3.6047 | 2.7939 | 2.2961 | 2.0532 | F7 | 2.3847 | 1.4105 | 2.8120 | 2.7939 | 3.6047 | 2.2961 | 2.0532 | H8 | 2.1895 | 1.0934 | 3.3698 | 2.6805 | 2.6805 | 2.0532 | 2.0532 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.338 | C1 | C2 | F7 | 108.338 | |
C1 | C2 | H8 | 112.104 | C2 | C1 | F3 | 112.152 | |
C2 | C1 | F4 | 109.505 | C2 | C1 | F5 | 109.505 | |
F3 | C1 | F4 | 108.728 | F3 | C1 | F5 | 108.728 | |
F4 | C1 | F5 | 108.132 | F6 | C2 | F7 | 108.965 | |
F6 | C2 | H8 | 109.517 | F7 | C2 | H8 | 109.517 |