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 | -254.095933 |
Energy at 298.15K | |
HF Energy | -253.839211 |
Nuclear repulsion energy | 131.785684 |
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 | 3839 | 3839 | 33.36 | 45.26 | 0.23 | 0.37 |
2 | A | 3135 | 3135 | 40.78 | 44.99 | 0.71 | 0.83 |
3 | A | 3123 | 3123 | 26.88 | 77.69 | 0.39 | 0.56 |
4 | A | 3073 | 3073 | 28.02 | 95.41 | 0.13 | 0.24 |
5 | A | 3030 | 3030 | 42.47 | 98.52 | 0.19 | 0.33 |
6 | A | 1524 | 1524 | 2.52 | 4.21 | 0.73 | 0.84 |
7 | A | 1517 | 1517 | 2.01 | 10.58 | 0.74 | 0.85 |
8 | A | 1453 | 1453 | 34.91 | 4.04 | 0.56 | 0.72 |
9 | A | 1429 | 1429 | 25.31 | 3.64 | 0.73 | 0.85 |
10 | A | 1402 | 1402 | 2.17 | 7.01 | 0.75 | 0.86 |
11 | A | 1286 | 1286 | 7.26 | 8.75 | 0.71 | 0.83 |
12 | A | 1243 | 1243 | 16.37 | 5.81 | 0.75 | 0.86 |
13 | A | 1153 | 1153 | 11.06 | 2.20 | 0.21 | 0.35 |
14 | A | 1118 | 1118 | 80.63 | 3.67 | 0.74 | 0.85 |
15 | A | 1078 | 1078 | 55.83 | 1.44 | 0.58 | 0.74 |
16 | A | 912 | 912 | 13.89 | 6.21 | 0.30 | 0.46 |
17 | A | 883 | 883 | 27.68 | 4.23 | 0.39 | 0.56 |
18 | A | 527 | 527 | 7.97 | 0.90 | 0.73 | 0.85 |
19 | A | 427 | 427 | 114.79 | 2.09 | 0.75 | 0.85 |
20 | A | 321 | 321 | 9.14 | 0.22 | 0.51 | 0.67 |
21 | A | 168 | 168 | 10.29 | 0.03 | 0.38 | 0.55 |
A | B | C |
---|---|---|
0.51883 | 0.19018 | 0.15590 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.689 | 0.590 | 0.270 |
C2 | -0.722 | 0.567 | -0.271 |
O3 | 1.419 | -0.530 | -0.183 |
F4 | -1.318 | -0.610 | 0.159 |
H5 | 1.207 | 1.483 | -0.085 |
H6 | 0.652 | 0.632 | 1.367 |
H7 | -1.312 | 1.412 | 0.093 |
H8 | -0.718 | 0.562 | -1.364 |
H9 | 0.882 | -1.299 | 0.030 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5117 | 1.4112 | 2.3406 | 1.0922 | 1.0982 | 2.1710 | 2.1560 | 1.9133 | C2 | 1.5117 | 2.4074 | 1.3870 | 2.1442 | 2.1391 | 1.0934 | 1.0927 | 2.4787 | O3 | 1.4112 | 2.4074 | 2.7593 | 2.0267 | 2.0832 | 3.3627 | 2.6742 | 0.9620 | F4 | 2.3406 | 1.3870 | 2.7593 | 3.2888 | 2.6231 | 2.0234 | 2.0133 | 2.3085 | H5 | 1.0922 | 2.1442 | 2.0267 | 3.2888 | 1.7720 | 2.5265 | 2.4876 | 2.8034 | H6 | 1.0982 | 2.1391 | 2.0832 | 2.6231 | 1.7720 | 2.4680 | 3.0555 | 2.3592 | H7 | 2.1710 | 1.0934 | 3.3627 | 2.0234 | 2.5265 | 2.4680 | 1.7882 | 3.4882 | H8 | 2.1560 | 1.0927 | 2.6742 | 2.0133 | 2.4876 | 3.0555 | 1.7882 | 2.8222 | H9 | 1.9133 | 2.4787 | 0.9620 | 2.3085 | 2.8034 | 2.3592 | 3.4882 | 2.8222 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 107.622 | C1 | C2 | H7 | 111.889 | |
C1 | C2 | H8 | 110.722 | C1 | O3 | H9 | 105.900 | |
C2 | C1 | O3 | 110.851 | C2 | C1 | H5 | 109.820 | |
C2 | C1 | H6 | 109.064 | O3 | C1 | H5 | 107.425 | |
O3 | C1 | H6 | 111.621 |