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 | -217.682707 |
Energy at 298.15K | -217.690653 |
HF Energy | -217.118006 |
Nuclear repulsion energy | 132.588834 |
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' | 3216 | 3032 | 23.66 | |||
2 | A' | 3210 | 3027 | 33.97 | |||
3 | A' | 3116 | 2938 | 8.83 | |||
4 | A' | 3115 | 2937 | 32.32 | |||
5 | A' | 1574 | 1484 | 7.41 | |||
6 | A' | 1556 | 1467 | 5.03 | |||
7 | A' | 1476 | 1392 | 18.70 | |||
8 | A' | 1428 | 1346 | 18.34 | |||
9 | A' | 1247 | 1176 | 9.79 | |||
10 | A' | 1199 | 1131 | 41.36 | |||
11 | A' | 997 | 940 | 33.39 | |||
12 | A' | 856 | 808 | 8.63 | |||
13 | A' | 487 | 459 | 3.16 | |||
14 | A' | 359 | 339 | 1.07 | |||
15 | A' | 280 | 264 | 0.14 | |||
16 | A" | 3214 | 3031 | 12.19 | |||
17 | A" | 3204 | 3022 | 0.16 | |||
18 | A" | 3113 | 2935 | 10.10 | |||
19 | A" | 1550 | 1462 | 0.05 | |||
20 | A" | 1545 | 1457 | 0.15 | |||
21 | A" | 1473 | 1389 | 32.44 | |||
22 | A" | 1429 | 1348 | 1.74 | |||
23 | A" | 1210 | 1141 | 11.16 | |||
24 | A" | 980 | 925 | 0.00 | |||
25 | A" | 960 | 905 | 0.72 | |||
26 | A" | 412 | 388 | 6.84 | |||
27 | A" | 237 | 223 | 0.01 |
A | B | C |
---|---|---|
0.29073 | 0.27045 | 0.16023 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.286 | 0.245 | 0.000 |
F2 | -0.886 | 1.029 | 0.000 |
H3 | 1.129 | 0.946 | 0.000 |
C4 | 0.286 | -0.580 | 1.269 |
C5 | 0.286 | -0.580 | -1.269 |
H6 | 1.197 | -1.181 | 1.338 |
H7 | 1.197 | -1.181 | -1.338 |
H8 | 0.228 | 0.072 | 2.143 |
H9 | 0.228 | 0.072 | -2.143 |
H10 | -0.578 | -1.249 | 1.275 |
H11 | -0.578 | -1.249 | -1.275 |
C1 | F2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4100 | 1.0965 | 1.5131 | 1.5131 | 2.1572 | 2.1572 | 2.1510 | 2.1510 | 2.1453 | 2.1453 | F2 | 1.4100 | 2.0160 | 2.3603 | 2.3603 | 3.3185 | 3.3185 | 2.5981 | 2.5981 | 2.6283 | 2.6283 | H3 | 1.0965 | 2.0160 | 2.1560 | 2.1560 | 2.5142 | 2.5142 | 2.4837 | 2.4837 | 3.0589 | 3.0589 | C4 | 1.5131 | 2.3603 | 2.1560 | 2.5375 | 1.0936 | 2.8263 | 1.0923 | 3.4743 | 1.0932 | 2.7683 | C5 | 1.5131 | 2.3603 | 2.1560 | 2.5375 | 2.8263 | 1.0936 | 3.4743 | 1.0923 | 2.7683 | 1.0932 | H6 | 2.1572 | 3.3185 | 2.5142 | 1.0936 | 2.8263 | 2.6765 | 1.7768 | 3.8250 | 1.7777 | 3.1595 | H7 | 2.1572 | 3.3185 | 2.5142 | 2.8263 | 1.0936 | 2.6765 | 3.8250 | 1.7768 | 3.1595 | 1.7777 | H8 | 2.1510 | 2.5981 | 2.4837 | 1.0923 | 3.4743 | 1.7768 | 3.8250 | 4.2867 | 1.7750 | 3.7520 | H9 | 2.1510 | 2.5981 | 2.4837 | 3.4743 | 1.0923 | 3.8250 | 1.7768 | 4.2867 | 3.7520 | 1.7750 | H10 | 2.1453 | 2.6283 | 3.0589 | 1.0932 | 2.7683 | 1.7777 | 3.1595 | 1.7750 | 3.7520 | 2.5490 | H11 | 2.1453 | 2.6283 | 3.0589 | 2.7683 | 1.0932 | 3.1595 | 1.7777 | 3.7520 | 1.7750 | 2.5490 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | H8 | 110.256 | C1 | C4 | H10 | 109.751 | |
C1 | C5 | H7 | 110.665 | C1 | C5 | H9 | 110.256 | |
C1 | C5 | H11 | 109.751 | F2 | C1 | H3 | 106.421 | |
F2 | C1 | C4 | 107.645 | F2 | C1 | C5 | 107.645 | |
H3 | C1 | C4 | 110.403 | H3 | C1 | C5 | 110.403 | |
C4 | C1 | C5 | 113.969 | H7 | C5 | H9 | 108.748 | |
H7 | C5 | H11 | 108.761 | H8 | C4 | H10 | 108.614 | |
H9 | C5 | H11 | 108.614 |