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 | -253.931303 |
Energy at 298.15K | -253.925699 |
HF Energy | -252.918518 |
Nuclear repulsion energy | 132.189532 |
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 | 4104 | 4104 | 48.18 | 54.68 | 0.31 | 0.47 |
2 | A | 3301 | 3301 | 58.59 | 50.99 | 0.73 | 0.84 |
3 | A | 3274 | 3274 | 47.73 | 83.67 | 0.33 | 0.50 |
4 | A | 3238 | 3238 | 29.08 | 103.02 | 0.19 | 0.31 |
5 | A | 3187 | 3187 | 55.56 | 97.94 | 0.22 | 0.37 |
6 | A | 1650 | 1650 | 1.75 | 4.51 | 0.75 | 0.86 |
7 | A | 1639 | 1639 | 1.68 | 12.49 | 0.75 | 0.86 |
8 | A | 1584 | 1584 | 41.74 | 2.65 | 0.42 | 0.60 |
9 | A | 1544 | 1544 | 36.41 | 2.73 | 0.75 | 0.85 |
10 | A | 1512 | 1512 | 10.08 | 10.01 | 0.75 | 0.86 |
11 | A | 1387 | 1387 | 10.82 | 10.71 | 0.70 | 0.83 |
12 | A | 1325 | 1325 | 26.90 | 5.58 | 0.72 | 0.83 |
13 | A | 1241 | 1241 | 35.17 | 4.27 | 0.48 | 0.65 |
14 | A | 1207 | 1207 | 82.86 | 4.26 | 0.73 | 0.84 |
15 | A | 1161 | 1161 | 81.54 | 2.22 | 0.74 | 0.85 |
16 | A | 972 | 972 | 14.11 | 6.26 | 0.34 | 0.51 |
17 | A | 940 | 940 | 44.07 | 5.73 | 0.33 | 0.50 |
18 | A | 560 | 560 | 13.58 | 1.05 | 0.74 | 0.85 |
19 | A | 428 | 428 | 163.31 | 2.82 | 0.74 | 0.85 |
20 | A | 334 | 334 | 27.69 | 0.43 | 0.60 | 0.75 |
21 | A | 168 | 168 | 12.98 | 0.04 | 0.46 | 0.63 |
A | B | C |
---|---|---|
0.51707 | 0.18713 | 0.15427 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.685 | 0.577 | 0.275 |
C2 | -0.725 | 0.555 | -0.272 |
O3 | 1.429 | -0.508 | -0.191 |
F4 | -1.333 | -0.603 | 0.157 |
H5 | 1.193 | 1.477 | -0.056 |
H6 | 0.648 | 0.590 | 1.365 |
H7 | -1.311 | 1.396 | 0.086 |
H8 | -0.723 | 0.541 | -1.356 |
H9 | 0.999 | -1.309 | 0.062 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5122 | 1.3954 | 2.3400 | 1.0854 | 1.0909 | 2.1650 | 2.1549 | 1.9232 | C2 | 1.5122 | 2.4029 | 1.3762 | 2.1387 | 2.1371 | 1.0855 | 1.0844 | 2.5604 | O3 | 1.3954 | 2.4029 | 2.7851 | 2.0034 | 2.0582 | 3.3472 | 2.6622 | 0.9436 | F4 | 2.3400 | 1.3762 | 2.7851 | 3.2786 | 2.6091 | 1.9998 | 1.9926 | 2.4380 | H5 | 1.0854 | 2.1387 | 2.0034 | 3.2786 | 1.7614 | 2.5086 | 2.4972 | 2.7949 | H6 | 1.0909 | 2.1371 | 2.0582 | 2.6091 | 1.7614 | 2.4743 | 3.0478 | 2.3294 | H7 | 2.1650 | 1.0855 | 3.3472 | 1.9998 | 2.5086 | 2.4743 | 1.7767 | 3.5563 | H8 | 2.1549 | 1.0844 | 2.6622 | 1.9926 | 2.4972 | 3.0478 | 1.7767 | 2.8978 | H9 | 1.9232 | 2.5604 | 0.9436 | 2.4380 | 2.7949 | 2.3294 | 3.5563 | 2.8978 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 108.130 | C1 | C2 | H7 | 111.864 | |
C1 | C2 | H8 | 111.106 | C1 | O3 | H9 | 109.092 | |
C2 | C1 | O3 | 111.409 | C2 | C1 | H5 | 109.751 | |
C2 | C1 | H6 | 109.305 | O3 | C1 | H5 | 107.053 | |
O3 | C1 | H6 | 111.165 |