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 | -254.147490 |
Energy at 298.15K | |
HF Energy | -253.896999 |
Nuclear repulsion energy | 131.081566 |
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 | 3853 | 3853 | 37.03 | 49.42 | 0.24 | 0.39 |
2 | A | 3143 | 3143 | 39.57 | 53.63 | 0.74 | 0.85 |
3 | A | 3118 | 3118 | 32.73 | 87.00 | 0.34 | 0.50 |
4 | A | 3078 | 3078 | 27.56 | 113.53 | 0.14 | 0.25 |
5 | A | 3028 | 3028 | 47.65 | 122.27 | 0.18 | 0.31 |
6 | A | 1515 | 1515 | 1.95 | 2.27 | 0.74 | 0.85 |
7 | A | 1512 | 1512 | 5.02 | 11.59 | 0.75 | 0.86 |
8 | A | 1456 | 1456 | 37.19 | 4.14 | 0.44 | 0.61 |
9 | A | 1429 | 1429 | 19.93 | 4.37 | 0.72 | 0.84 |
10 | A | 1405 | 1405 | 1.07 | 6.54 | 0.74 | 0.85 |
11 | A | 1284 | 1284 | 8.54 | 8.91 | 0.70 | 0.83 |
12 | A | 1242 | 1242 | 17.13 | 5.69 | 0.75 | 0.86 |
13 | A | 1145 | 1145 | 3.34 | 1.79 | 0.37 | 0.54 |
14 | A | 1113 | 1113 | 89.94 | 3.78 | 0.74 | 0.85 |
15 | A | 1061 | 1061 | 55.64 | 2.30 | 0.70 | 0.82 |
16 | A | 909 | 909 | 18.03 | 5.26 | 0.35 | 0.52 |
17 | A | 877 | 877 | 38.60 | 4.44 | 0.37 | 0.54 |
18 | A | 526 | 526 | 9.46 | 1.18 | 0.74 | 0.85 |
19 | A | 449 | 449 | 131.62 | 2.47 | 0.75 | 0.85 |
20 | A | 326 | 326 | 11.25 | 0.33 | 0.56 | 0.72 |
21 | A | 164 | 164 | 11.30 | 0.04 | 0.31 | 0.47 |
A | B | C |
---|---|---|
0.52241 | 0.18491 | 0.15329 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.686 | 0.580 | 0.283 |
C2 | -0.714 | 0.566 | -0.282 |
O3 | 1.441 | -0.521 | -0.187 |
F4 | -1.348 | -0.604 | 0.160 |
H5 | 1.203 | 1.485 | -0.043 |
H6 | 0.630 | 0.592 | 1.379 |
H7 | -1.302 | 1.420 | 0.061 |
H8 | -0.691 | 0.532 | -1.373 |
H9 | 0.932 | -1.307 | 0.034 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5093 | 1.4157 | 2.3561 | 1.0918 | 1.0975 | 2.1693 | 2.1536 | 1.9191 | C2 | 1.5093 | 2.4155 | 1.4022 | 2.1390 | 2.1370 | 1.0921 | 1.0910 | 2.5132 | O3 | 1.4157 | 2.4155 | 2.8111 | 2.0251 | 2.0850 | 3.3697 | 2.6573 | 0.9614 | F4 | 2.3561 | 1.4022 | 2.8111 | 3.3029 | 2.6132 | 2.0268 | 2.0170 | 2.3887 | H5 | 1.0918 | 2.1390 | 2.0251 | 3.3029 | 1.7738 | 2.5083 | 2.5029 | 2.8055 | H6 | 1.0975 | 2.1370 | 2.0850 | 2.6132 | 1.7738 | 2.4814 | 3.0529 | 2.3464 | H7 | 2.1693 | 1.0921 | 3.3697 | 2.0268 | 2.5083 | 2.4814 | 1.7936 | 3.5251 | H8 | 2.1536 | 1.0910 | 2.6573 | 2.0170 | 2.5029 | 3.0529 | 1.7936 | 2.8269 | H9 | 1.9191 | 2.5132 | 0.9614 | 2.3887 | 2.8055 | 2.3464 | 3.5251 | 2.8269 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 107.984 | C1 | C2 | H7 | 112.004 | |
C1 | C2 | H8 | 110.804 | C1 | O3 | H9 | 106.090 | |
C2 | C1 | O3 | 111.307 | C2 | C1 | H5 | 109.601 | |
C2 | C1 | H6 | 109.105 | O3 | C1 | H5 | 107.022 | |
O3 | C1 | H6 | 111.493 |