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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -679.087826 |
Energy at 298.15K | -679.091525 |
HF Energy | -678.150928 |
Nuclear repulsion energy | 267.691144 |
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' | 3174 | 3055 | ||||
2 | A' | 1363 | 1312 | ||||
3 | A' | 1117 | 1075 | ||||
4 | A' | 849 | 817 | ||||
5 | A' | 766 | 737 | ||||
6 | A' | 509 | 489 | ||||
7 | A' | 438 | 421 | ||||
8 | A' | 316 | 304 | ||||
9 | A' | 231 | 222 | ||||
10 | A" | 3293 | 3170 | ||||
11 | A" | 958 | 922 | ||||
12 | A" | 817 | 786 | ||||
13 | A" | 439 | 422 | ||||
14 | A" | 342 | 329 | ||||
15 | A" | 216 | 208 |
A | B | C |
---|---|---|
0.15195 | 0.13707 | 0.12180 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.021 | 0.136 | 0.000 |
C2 | -0.506 | 1.706 | 0.000 |
F3 | 1.485 | -0.466 | 0.000 |
F4 | -0.506 | -0.698 | 1.271 |
F5 | -0.506 | -0.698 | -1.271 |
H6 | -0.452 | 2.243 | -0.951 |
H7 | -0.452 | 2.243 | 0.951 |
P1 | C2 | F3 | F4 | F5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
P1 | 1.6429 | 1.6220 | 1.5954 | 1.5954 | 2.3509 | 2.3509 | C2 | 1.6429 | 2.9466 | 2.7189 | 2.7189 | 1.0929 | 1.0929 | F3 | 1.6220 | 2.9466 | 2.3731 | 2.3731 | 3.4633 | 3.4633 | F4 | 1.5954 | 2.7189 | 2.3731 | 2.5415 | 3.6855 | 2.9583 | F5 | 1.5954 | 2.7189 | 2.3731 | 2.5415 | 2.9583 | 3.6855 | H6 | 2.3509 | 1.0929 | 3.4633 | 3.6855 | 2.9583 | 1.9010 | H7 | 2.3509 | 1.0929 | 3.4633 | 2.9583 | 3.6855 | 1.9010 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C2 | H6 | 117.047 | P1 | C2 | H7 | 117.047 | |
C2 | P1 | F3 | 128.972 | C2 | P1 | F4 | 114.188 | |
C2 | P1 | F5 | 114.188 | F3 | P1 | F4 | 95.049 | |
F3 | P1 | F5 | 95.049 | F4 | P1 | F5 | 105.594 | |
H6 | C2 | H7 | 120.849 |