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 | -450.691637 |
Energy at 298.15K | -450.694080 |
HF Energy | -449.511124 |
Nuclear repulsion energy | 253.459045 |
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' | 3042 | 2873 | 42.93 | |||
2 | A' | 1813 | 1713 | 47.27 | |||
3 | A' | 1427 | 1348 | 38.31 | |||
4 | A' | 1368 | 1292 | 127.98 | |||
5 | A' | 1257 | 1187 | 176.25 | |||
6 | A' | 870 | 822 | 31.63 | |||
7 | A' | 718 | 679 | 33.28 | |||
8 | A' | 536 | 507 | 14.86 | |||
9 | A' | 439 | 414 | 3.58 | |||
10 | A' | 252 | 238 | 5.90 | |||
11 | A" | 1245 | 1176 | 255.71 | |||
12 | A" | 994 | 939 | 6.97 | |||
13 | A" | 539 | 509 | 1.50 | |||
14 | A" | 308 | 291 | 0.78 | |||
15 | A" | 74 | 70 | 11.23 |
A | B | C |
---|---|---|
0.18435 | 0.10016 | 0.09842 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.021 | 0.363 | 0.000 |
C2 | 0.501 | -1.090 | 0.000 |
O3 | -0.261 | -2.024 | 0.000 |
F4 | -1.295 | 0.447 | 0.000 |
F5 | 0.501 | 0.984 | 1.079 |
F6 | 0.501 | 0.984 | -1.079 |
H7 | 1.600 | -1.188 | 0.000 |
C1 | C2 | O3 | F4 | F5 | F6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5309 | 2.4035 | 1.3180 | 1.3343 | 1.3343 | 2.2134 | C2 | 1.5309 | 1.2048 | 2.3639 | 2.3384 | 2.3384 | 1.1032 | O3 | 2.4035 | 1.2048 | 2.6782 | 3.2852 | 3.2852 | 2.0400 | F4 | 1.3180 | 2.3639 | 2.6782 | 2.1626 | 2.1626 | 3.3243 | F5 | 1.3343 | 2.3384 | 3.2852 | 2.1626 | 2.1579 | 2.6626 | F6 | 1.3343 | 2.3384 | 3.2852 | 2.1626 | 2.1579 | 2.6626 | H7 | 2.2134 | 1.1032 | 2.0400 | 3.3243 | 2.6626 | 2.6626 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 122.489 | C1 | C2 | H7 | 113.347 | |
C2 | C1 | F4 | 111.928 | C2 | C1 | F5 | 109.210 | |
C2 | C1 | F6 | 109.210 | O3 | C2 | H7 | 124.164 | |
F4 | C1 | F5 | 109.241 | F4 | C1 | F6 | 109.241 | |
F5 | C1 | F6 | 107.924 |