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 | -253.579009 |
Energy at 298.15K | |
HF Energy | -252.922316 |
Nuclear repulsion energy | 130.896592 |
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 | 3723 | 3571 | ||||
2 | A | 3133 | 3006 | ||||
3 | A | 3113 | 2987 | ||||
4 | A | 3070 | 2945 | ||||
5 | A | 3024 | 2901 | ||||
6 | A | 1552 | 1488 | ||||
7 | A | 1545 | 1482 | ||||
8 | A | 1467 | 1408 | ||||
9 | A | 1436 | 1378 | ||||
10 | A | 1411 | 1354 | ||||
11 | A | 1280 | 1228 | ||||
12 | A | 1244 | 1194 | ||||
13 | A | 1158 | 1110 | ||||
14 | A | 1122 | 1077 | ||||
15 | A | 1075 | 1031 | ||||
16 | A | 919 | 882 | ||||
17 | A | 889 | 853 | ||||
18 | A | 529 | 508 | ||||
19 | A | 443 | 425 | ||||
20 | A | 327 | 313 | ||||
21 | A | 171 | 164 |
A | B | C |
---|---|---|
0.50864 | 0.18862 | 0.15461 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.689 | 0.592 | 0.280 |
C2 | -0.717 | 0.578 | -0.279 |
O3 | 1.422 | -0.534 | -0.189 |
F4 | -1.326 | -0.614 | 0.161 |
H5 | 1.225 | 1.488 | -0.059 |
H6 | 0.641 | 0.613 | 1.383 |
H7 | -1.319 | 1.425 | 0.078 |
H8 | -0.703 | 0.560 | -1.376 |
H9 | 0.881 | -1.312 | 0.037 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5133 | 1.4234 | 2.3510 | 1.0977 | 1.1035 | 2.1833 | 2.1636 | 1.9292 | C2 | 1.5133 | 2.4130 | 1.4090 | 2.1558 | 2.1467 | 1.0985 | 1.0972 | 2.4954 | O3 | 1.4234 | 2.4130 | 2.7717 | 2.0352 | 2.0970 | 3.3800 | 2.6685 | 0.9749 | F4 | 2.3510 | 1.4090 | 2.7717 | 3.3124 | 2.6208 | 2.0406 | 2.0321 | 2.3178 | H5 | 1.0977 | 2.1558 | 2.0352 | 3.3124 | 1.7844 | 2.5485 | 2.5121 | 2.8226 | H6 | 1.1035 | 2.1467 | 2.0970 | 2.6208 | 1.7844 | 2.4909 | 3.0692 | 2.3614 | H7 | 2.1833 | 1.0985 | 3.3800 | 2.0406 | 2.5485 | 2.4909 | 1.8007 | 3.5119 | H8 | 2.1636 | 1.0972 | 2.6685 | 2.0321 | 2.5121 | 3.0692 | 1.8007 | 2.8300 | H9 | 1.9292 | 2.4954 | 0.9749 | 2.3178 | 2.8226 | 2.3614 | 3.5119 | 2.8300 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 107.071 | C1 | C2 | H7 | 112.452 | |
C1 | C2 | H8 | 110.946 | C1 | O3 | H9 | 105.575 | |
C2 | C1 | O3 | 110.466 | C2 | C1 | H5 | 110.292 | |
C2 | C1 | H6 | 109.241 | O3 | C1 | H5 | 106.949 | |
O3 | C1 | H6 | 111.539 |