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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -316.981031 |
Energy at 298.15K | |
HF Energy | -316.103328 |
Nuclear repulsion energy | 189.477033 |
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 | 3253 | 3253 | 27.81 | |||
2 | A | 3200 | 3200 | 3.85 | |||
3 | A | 3173 | 3173 | 6.79 | |||
4 | A | 1597 | 1597 | 0.43 | |||
5 | A | 1533 | 1533 | 11.13 | |||
6 | A | 1520 | 1520 | 6.91 | |||
7 | A | 1387 | 1387 | 1.43 | |||
8 | A | 1313 | 1313 | 0.68 | |||
9 | A | 1198 | 1198 | 31.43 | |||
10 | A | 1080 | 1080 | 41.83 | |||
11 | A | 919 | 919 | 0.06 | |||
12 | A | 559 | 559 | 3.62 | |||
13 | A | 254 | 254 | 4.21 | |||
14 | A | 86 | 86 | 4.40 | |||
15 | B | 3253 | 3253 | 25.09 | |||
16 | B | 3222 | 3222 | 27.11 | |||
17 | B | 3196 | 3196 | 50.51 | |||
18 | B | 1597 | 1597 | 3.85 | |||
19 | B | 1506 | 1506 | 15.87 | |||
20 | B | 1469 | 1469 | 2.51 | |||
21 | B | 1336 | 1336 | 7.47 | |||
22 | B | 1185 | 1185 | 33.76 | |||
23 | B | 1170 | 1170 | 111.68 | |||
24 | B | 1017 | 1017 | 21.88 | |||
25 | B | 828 | 828 | 3.09 | |||
26 | B | 438 | 438 | 8.53 | |||
27 | B | 191 | 191 | 10.20 |
A | B | C |
---|---|---|
0.31799 | 0.09823 | 0.09257 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.958 |
C2 | 0.000 | 1.255 | 0.126 |
C3 | 0.000 | -1.255 | 0.126 |
F4 | 1.165 | 1.328 | -0.600 |
F5 | -1.165 | -1.328 | -0.600 |
H6 | 0.875 | -0.005 | 1.597 |
H7 | -0.875 | 0.005 | 1.597 |
H8 | -0.824 | 1.263 | -0.573 |
H9 | -0.052 | 2.135 | 0.750 |
H10 | 0.824 | -1.263 | -0.573 |
H11 | 0.052 | -2.135 | 0.750 |
C1 | C2 | C3 | F4 | F5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5057 | 1.5057 | 2.3555 | 2.3555 | 1.0831 | 1.0831 | 2.1487 | 2.1462 | 2.1487 | 2.1462 | C2 | 1.5057 | 2.5095 | 1.3745 | 2.9245 | 2.1250 | 2.1194 | 1.0801 | 1.0805 | 2.7394 | 3.4475 | C3 | 1.5057 | 2.5095 | 2.9245 | 1.3745 | 2.1194 | 2.1250 | 2.7394 | 3.4475 | 1.0801 | 1.0805 | F4 | 2.3555 | 1.3745 | 2.9245 | 3.5322 | 2.5860 | 3.2768 | 1.9896 | 1.9891 | 2.6128 | 3.8797 | F5 | 2.3555 | 2.9245 | 1.3745 | 3.5322 | 3.2768 | 2.5860 | 2.6128 | 3.8797 | 1.9896 | 1.9891 | H6 | 1.0831 | 2.1250 | 2.1194 | 2.5860 | 3.2768 | 1.7496 | 3.0330 | 2.4814 | 2.5086 | 2.4359 | H7 | 1.0831 | 2.1194 | 2.1250 | 3.2768 | 2.5860 | 1.7496 | 2.5086 | 2.4359 | 3.0330 | 2.4814 | H8 | 2.1487 | 1.0801 | 2.7394 | 1.9896 | 2.6128 | 3.0330 | 2.5086 | 1.7623 | 3.0152 | 3.7502 | H9 | 2.1462 | 1.0805 | 3.4475 | 1.9891 | 3.8797 | 2.4814 | 2.4359 | 1.7623 | 3.7502 | 4.2720 | H10 | 2.1487 | 2.7394 | 1.0801 | 2.6128 | 1.9896 | 2.5086 | 3.0330 | 3.0152 | 3.7502 | 1.7623 | H11 | 2.1462 | 3.4475 | 1.0805 | 3.8797 | 1.9891 | 2.4359 | 2.4814 | 3.7502 | 4.2720 | 1.7623 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 109.649 | C1 | C2 | H8 | 111.328 | |
C1 | C2 | H9 | 111.098 | C1 | C3 | F5 | 109.649 | |
C1 | C3 | H10 | 111.328 | C1 | C3 | H11 | 111.098 | |
C2 | C1 | C3 | 112.882 | C2 | C1 | H6 | 109.245 | |
C2 | C1 | H7 | 108.805 | C3 | C1 | H6 | 108.805 | |
C3 | C1 | H7 | 109.245 | F4 | C2 | H8 | 107.697 | |
F4 | C2 | H9 | 107.638 | F5 | C3 | H10 | 107.697 | |
F5 | C3 | H11 | 107.638 | H6 | C1 | H7 | 107.730 | |
H8 | C2 | H9 | 109.301 | H10 | C3 | H11 | 109.301 |