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 | -217.699232 |
Energy at 298.15K | -217.707185 |
HF Energy | -217.118091 |
Nuclear repulsion energy | 132.711511 |
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' | 3217 | 3031 | 23.28 | |||
2 | A' | 3211 | 3026 | 33.61 | |||
3 | A' | 3116 | 2936 | 3.54 | |||
4 | A' | 3115 | 2935 | 37.56 | |||
5 | A' | 1574 | 1483 | 7.49 | |||
6 | A' | 1556 | 1466 | 5.10 | |||
7 | A' | 1477 | 1392 | 18.98 | |||
8 | A' | 1429 | 1346 | 18.30 | |||
9 | A' | 1248 | 1176 | 9.98 | |||
10 | A' | 1201 | 1131 | 41.70 | |||
11 | A' | 998 | 941 | 33.10 | |||
12 | A' | 858 | 808 | 8.52 | |||
13 | A' | 487 | 459 | 3.15 | |||
14 | A' | 361 | 340 | 1.08 | |||
15 | A' | 281 | 264 | 0.14 | |||
16 | A" | 3215 | 3029 | 12.12 | |||
17 | A" | 3206 | 3020 | 0.14 | |||
18 | A" | 3114 | 2934 | 10.02 | |||
19 | A" | 1550 | 1461 | 0.05 | |||
20 | A" | 1545 | 1456 | 0.15 | |||
21 | A" | 1474 | 1389 | 32.75 | |||
22 | A" | 1430 | 1348 | 1.71 | |||
23 | A" | 1211 | 1141 | 11.14 | |||
24 | A" | 982 | 925 | 0.00 | |||
25 | A" | 962 | 906 | 0.75 | |||
26 | A" | 413 | 389 | 6.81 | |||
27 | A" | 237 | 224 | 0.01 |
A | B | C |
---|---|---|
0.29123 | 0.27107 | 0.16058 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.286 | 0.245 | 0.000 |
F2 | -0.885 | 1.028 | 0.000 |
H3 | 1.128 | 0.946 | 0.000 |
C4 | 0.286 | -0.579 | 1.267 |
C5 | 0.286 | -0.579 | -1.267 |
H6 | 1.196 | -1.181 | 1.336 |
H7 | 1.196 | -1.181 | -1.336 |
H8 | 0.228 | 0.072 | 2.142 |
H9 | 0.228 | 0.072 | -2.142 |
H10 | -0.579 | -1.248 | 1.273 |
H11 | -0.579 | -1.248 | -1.273 |
C1 | F2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4083 | 1.0962 | 1.5115 | 1.5115 | 2.1557 | 2.1557 | 2.1497 | 2.1497 | 2.1437 | 2.1437 | F2 | 1.4083 | 2.0146 | 2.3577 | 2.3577 | 3.3158 | 3.3158 | 2.5963 | 2.5963 | 2.6259 | 2.6259 | H3 | 1.0962 | 2.0146 | 2.1544 | 2.1544 | 2.5127 | 2.5127 | 2.4825 | 2.4825 | 3.0573 | 3.0573 | C4 | 1.5115 | 2.3577 | 2.1544 | 2.5341 | 1.0932 | 2.8229 | 1.0920 | 3.4711 | 1.0928 | 2.7649 | C5 | 1.5115 | 2.3577 | 2.1544 | 2.5341 | 2.8229 | 1.0932 | 3.4711 | 1.0920 | 2.7649 | 1.0928 | H6 | 2.1557 | 3.3158 | 2.5127 | 1.0932 | 2.8229 | 2.6729 | 1.7760 | 3.8216 | 1.7769 | 3.1561 | H7 | 2.1557 | 3.3158 | 2.5127 | 2.8229 | 1.0932 | 2.6729 | 3.8216 | 1.7760 | 3.1561 | 1.7769 | H8 | 2.1497 | 2.5963 | 2.4825 | 1.0920 | 3.4711 | 1.7760 | 3.8216 | 4.2839 | 1.7742 | 3.7486 | H9 | 2.1497 | 2.5963 | 2.4825 | 3.4711 | 1.0920 | 3.8216 | 1.7760 | 4.2839 | 3.7486 | 1.7742 | H10 | 2.1437 | 2.6259 | 3.0573 | 1.0928 | 2.7649 | 1.7769 | 3.1561 | 1.7742 | 3.7486 | 2.5454 | H11 | 2.1437 | 2.6259 | 3.0573 | 2.7649 | 1.0928 | 3.1561 | 1.7769 | 3.7486 | 1.7742 | 2.5454 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | H8 | 110.284 | C1 | C4 | H10 | 109.757 | |
C1 | C5 | H7 | 110.686 | C1 | C5 | H9 | 110.284 | |
C1 | C5 | H11 | 109.757 | F2 | C1 | H3 | 106.440 | |
F2 | C1 | C4 | 107.657 | F2 | C1 | C5 | 107.657 | |
H3 | C1 | C4 | 110.407 | H3 | C1 | C5 | 110.407 | |
C4 | C1 | C5 | 113.921 | H7 | C5 | H9 | 108.730 | |
H7 | C5 | H11 | 108.742 | H8 | C4 | H10 | 108.595 | |
H9 | C5 | H11 | 108.595 |