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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -253.285222 |
Energy at 298.15K | |
HF Energy | -252.833773 |
Nuclear repulsion energy | 128.244578 |
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 | 3656 | 3508 | 13.43 | |||
2 | A | 3136 | 3009 | 32.41 | |||
3 | A | 3112 | 2986 | 21.92 | |||
4 | A | 3070 | 2946 | 19.55 | |||
5 | A | 3028 | 2905 | 32.78 | |||
6 | A | 1560 | 1497 | 2.02 | |||
7 | A | 1555 | 1492 | 1.24 | |||
8 | A | 1442 | 1384 | 23.05 | |||
9 | A | 1438 | 1380 | 7.16 | |||
10 | A | 1409 | 1352 | 18.74 | |||
11 | A | 1262 | 1211 | 14.08 | |||
12 | A | 1228 | 1178 | 8.76 | |||
13 | A | 1137 | 1091 | 5.07 | |||
14 | A | 1085 | 1041 | 44.48 | |||
15 | A | 1024 | 983 | 40.97 | |||
16 | A | 897 | 861 | 18.61 | |||
17 | A | 871 | 836 | 40.86 | |||
18 | A | 513 | 492 | 14.34 | |||
19 | A | 427 | 409 | 197.50 | |||
20 | A | 316 | 303 | 15.23 | |||
21 | A | 155 | 149 | 16.12 |
A | B | C |
---|---|---|
0.48869 | 0.17967 | 0.14779 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.684 | 0.604 | 0.300 |
C2 | -0.719 | 0.597 | -0.295 |
O3 | 1.461 | -0.532 | -0.197 |
F4 | -1.367 | -0.630 | 0.162 |
H5 | 1.235 | 1.500 | -0.014 |
H6 | 0.623 | 0.590 | 1.402 |
H7 | -1.332 | 1.442 | 0.048 |
H8 | -0.691 | 0.555 | -1.392 |
H9 | 0.995 | -1.362 | 0.037 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5238 | 1.4630 | 2.3976 | 1.0984 | 1.1038 | 2.1978 | 2.1804 | 2.0072 | C2 | 1.5238 | 2.4565 | 1.4611 | 2.1711 | 2.1635 | 1.0990 | 1.0979 | 2.6238 | O3 | 1.4630 | 2.4565 | 2.8521 | 2.0532 | 2.1253 | 3.4287 | 2.6904 | 0.9790 | F4 | 2.3976 | 1.4611 | 2.8521 | 3.3679 | 2.6434 | 2.0759 | 2.0679 | 2.4764 | H5 | 1.0984 | 2.1711 | 2.0532 | 3.3679 | 1.7911 | 2.5685 | 2.5499 | 2.8725 | H6 | 1.1038 | 2.1635 | 2.1253 | 2.6434 | 1.7911 | 2.5264 | 3.0875 | 2.4109 | H7 | 2.1978 | 1.0990 | 3.4287 | 2.0759 | 2.5685 | 2.5264 | 1.8084 | 3.6440 | H8 | 2.1804 | 1.0979 | 2.6904 | 2.0679 | 2.5499 | 3.0875 | 1.8084 | 2.9250 | H9 | 2.0072 | 2.6238 | 0.9790 | 2.4764 | 2.8725 | 2.4109 | 3.6440 | 2.9250 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 106.862 | C1 | C2 | H7 | 112.851 | |
C1 | C2 | H8 | 111.509 | C1 | O3 | H9 | 108.947 | |
C2 | C1 | O3 | 110.651 | C2 | C1 | H5 | 110.741 | |
C2 | C1 | H6 | 109.822 | O3 | C1 | H5 | 105.687 | |
O3 | C1 | H6 | 111.016 |