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 | -253.552778 |
Energy at 298.15K | |
HF Energy | -252.923457 |
Nuclear repulsion energy | 131.269383 |
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 | 3809 | 3575 | 33.28 | |||
2 | A | 3188 | 2992 | 38.47 | |||
3 | A | 3168 | 2974 | 26.24 | |||
4 | A | 3124 | 2932 | 24.19 | |||
5 | A | 3081 | 2892 | 38.75 | |||
6 | A | 1571 | 1475 | 2.08 | |||
7 | A | 1564 | 1468 | 1.68 | |||
8 | A | 1490 | 1399 | 41.33 | |||
9 | A | 1457 | 1367 | 28.81 | |||
10 | A | 1432 | 1344 | 4.39 | |||
11 | A | 1302 | 1222 | 8.82 | |||
12 | A | 1263 | 1186 | 15.19 | |||
13 | A | 1178 | 1106 | 13.78 | |||
14 | A | 1149 | 1079 | 72.72 | |||
15 | A | 1105 | 1038 | 59.71 | |||
16 | A | 936 | 878 | 14.36 | |||
17 | A | 905 | 850 | 31.90 | |||
18 | A | 537 | 504 | 12.38 | |||
19 | A | 436 | 410 | 144.24 | |||
20 | A | 330 | 310 | 15.27 | |||
21 | A | 170 | 160 | 12.28 |
A | B | C |
---|---|---|
0.51482 | 0.18859 | 0.15506 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.686 | 0.588 | 0.280 |
C2 | -0.717 | 0.572 | -0.278 |
O3 | 1.423 | -0.527 | -0.190 |
F4 | -1.327 | -0.611 | 0.160 |
H5 | 1.217 | 1.485 | -0.054 |
H6 | 0.640 | 0.605 | 1.378 |
H7 | -1.316 | 1.418 | 0.075 |
H8 | -0.703 | 0.553 | -1.372 |
H9 | 0.902 | -1.312 | 0.042 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5108 | 1.4173 | 2.3460 | 1.0938 | 1.0993 | 2.1770 | 2.1583 | 1.9270 | C2 | 1.5108 | 2.4084 | 1.4010 | 2.1505 | 2.1418 | 1.0946 | 1.0935 | 2.5049 | O3 | 1.4173 | 2.4084 | 2.7733 | 2.0273 | 2.0869 | 3.3702 | 2.6616 | 0.9699 | F4 | 2.3460 | 1.4010 | 2.7733 | 3.3023 | 2.6130 | 2.0307 | 2.0221 | 2.3391 | H5 | 1.0938 | 2.1505 | 2.0273 | 3.3023 | 1.7770 | 2.5368 | 2.5079 | 2.8158 | H6 | 1.0993 | 2.1418 | 2.0869 | 2.6130 | 1.7770 | 2.4868 | 3.0605 | 2.3513 | H7 | 2.1770 | 1.0946 | 3.3702 | 2.0307 | 2.5368 | 2.4868 | 1.7935 | 3.5174 | H8 | 2.1583 | 1.0935 | 2.6616 | 2.0221 | 2.5079 | 3.0605 | 1.7935 | 2.8372 | H9 | 1.9270 | 2.5049 | 0.9699 | 2.3391 | 2.8158 | 2.3513 | 3.5174 | 2.8372 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 107.290 | C1 | C2 | H7 | 112.362 | |
C1 | C2 | H8 | 110.928 | C1 | O3 | H9 | 106.132 | |
C2 | C1 | O3 | 110.628 | C2 | C1 | H5 | 110.276 | |
C2 | C1 | H6 | 109.268 | O3 | C1 | H5 | 106.967 | |
O3 | C1 | H6 | 111.416 |