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 | -525.038539 |
Energy at 298.15K | -525.041388 |
HF Energy | -524.262412 |
Nuclear repulsion energy | 323.566830 |
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' | 3622 | 3496 | 100.80 | |||
2 | A' | 1652 | 1595 | 195.76 | |||
3 | A' | 1367 | 1320 | 28.65 | |||
4 | A' | 1181 | 1140 | 73.90 | |||
5 | A' | 1085 | 1047 | 239.49 | |||
6 | A' | 1030 | 995 | 334.30 | |||
7 | A' | 709 | 684 | 11.82 | |||
8 | A' | 599 | 578 | 65.07 | |||
9 | A' | 531 | 513 | 13.78 | |||
10 | A' | 382 | 369 | 1.04 | |||
11 | A' | 366 | 353 | 3.27 | |||
12 | A' | 227 | 219 | 1.13 | |||
13 | A" | 1056 | 1019 | 284.92 | |||
14 | A" | 718 | 693 | 44.95 | |||
15 | A" | 577 | 557 | 175.93 | |||
16 | A" | 445 | 430 | 0.01 | |||
17 | A" | 234 | 226 | 0.11 | |||
18 | A" | 37 | 36 | 1.23 |
A | B | C |
---|---|---|
0.11681 | 0.07785 | 0.06438 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.085 | 0.580 | 0.000 |
C2 | -0.313 | -0.927 | 0.000 |
O3 | 0.849 | -1.683 | 0.000 |
O4 | -1.486 | -1.353 | 0.000 |
F5 | -1.056 | 1.402 | 0.000 |
F6 | 0.849 | 0.912 | 1.141 |
F7 | 0.849 | 0.912 | -1.141 |
H8 | 0.673 | -2.656 | 0.000 |
C1 | C2 | O3 | O4 | F5 | F6 | F7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5592 | 2.3890 | 2.4910 | 1.4059 | 1.4132 | 1.4132 | 3.2899 | C2 | 1.5592 | 1.3867 | 1.2475 | 2.4444 | 2.4568 | 2.4568 | 1.9909 | O3 | 2.3890 | 1.3867 | 2.3583 | 3.6257 | 2.8346 | 2.8346 | 0.9893 | O4 | 2.4910 | 1.2475 | 2.3583 | 2.7880 | 3.4474 | 3.4474 | 2.5220 | F5 | 1.4059 | 2.4444 | 3.6257 | 2.7880 | 2.2747 | 2.2747 | 4.4113 | F6 | 1.4132 | 2.4568 | 2.8346 | 3.4474 | 2.2747 | 2.2829 | 3.7503 | F7 | 1.4132 | 2.4568 | 2.8346 | 3.4474 | 2.2747 | 2.2829 | 3.7503 | H8 | 3.2899 | 1.9909 | 0.9893 | 2.5220 | 4.4113 | 3.7503 | 3.7503 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 108.235 | C1 | C2 | O4 | 124.757 | |
C2 | C1 | F5 | 110.948 | C2 | C1 | F6 | 111.392 | |
C2 | C1 | F7 | 111.392 | C2 | O3 | H8 | 112.774 | |
O3 | C2 | O4 | 127.008 | F5 | C1 | F6 | 107.590 | |
F5 | C1 | F7 | 107.590 | F6 | C1 | F7 | 107.745 |