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 | -253.660912 |
Energy at 298.15K | |
HF Energy | -252.988736 |
Nuclear repulsion energy | 131.165918 |
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 | 3841 | 3650 | 29.38 | 47.68 | 0.27 | 0.42 |
2 | A | 3185 | 3027 | 36.40 | 49.16 | 0.74 | 0.85 |
3 | A | 3165 | 3007 | 26.40 | 77.58 | 0.44 | 0.61 |
4 | A | 3111 | 2956 | 29.36 | 106.74 | 0.13 | 0.23 |
5 | A | 3065 | 2913 | 44.45 | 111.97 | 0.17 | 0.30 |
6 | A | 1547 | 1470 | 4.15 | 5.09 | 0.74 | 0.85 |
7 | A | 1536 | 1460 | 2.93 | 8.97 | 0.75 | 0.86 |
8 | A | 1472 | 1399 | 34.39 | 4.03 | 0.42 | 0.59 |
9 | A | 1445 | 1373 | 24.55 | 3.91 | 0.74 | 0.85 |
10 | A | 1419 | 1349 | 2.76 | 8.27 | 0.73 | 0.85 |
11 | A | 1302 | 1237 | 8.50 | 9.33 | 0.70 | 0.83 |
12 | A | 1255 | 1193 | 19.56 | 5.68 | 0.74 | 0.85 |
13 | A | 1161 | 1103 | 5.27 | 2.24 | 0.40 | 0.57 |
14 | A | 1136 | 1080 | 86.77 | 4.08 | 0.73 | 0.85 |
15 | A | 1083 | 1029 | 61.40 | 2.24 | 0.70 | 0.82 |
16 | A | 920 | 875 | 14.40 | 5.37 | 0.34 | 0.51 |
17 | A | 889 | 844 | 37.74 | 4.22 | 0.40 | 0.57 |
18 | A | 529 | 503 | 15.31 | 0.97 | 0.74 | 0.85 |
19 | A | 448 | 426 | 147.04 | 2.66 | 0.74 | 0.85 |
20 | A | 329 | 312 | 19.42 | 0.39 | 0.59 | 0.74 |
21 | A | 170 | 162 | 12.13 | 0.04 | 0.29 | 0.46 |
A | B | C |
---|---|---|
0.52425 | 0.18489 | 0.15355 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.683 | 0.580 | 0.285 |
C2 | -0.714 | 0.564 | -0.284 |
O3 | 1.441 | -0.517 | -0.188 |
F4 | -1.347 | -0.602 | 0.160 |
H5 | 1.205 | 1.484 | -0.036 |
H6 | 0.624 | 0.582 | 1.381 |
H7 | -1.307 | 1.418 | 0.053 |
H8 | -0.685 | 0.524 | -1.374 |
H9 | 0.947 | -1.311 | 0.039 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5085 | 1.4149 | 2.3528 | 1.0922 | 1.0982 | 2.1716 | 2.1512 | 1.9246 | C2 | 1.5085 | 2.4126 | 1.3988 | 2.1432 | 2.1357 | 1.0932 | 1.0918 | 2.5252 | O3 | 1.4149 | 2.4126 | 2.8109 | 2.0210 | 2.0833 | 3.3694 | 2.6474 | 0.9616 | F4 | 2.3528 | 1.3988 | 2.8109 | 3.3026 | 2.6034 | 2.0236 | 2.0149 | 2.4043 | H5 | 1.0922 | 2.1432 | 2.0210 | 3.3026 | 1.7777 | 2.5146 | 2.5077 | 2.8076 | H6 | 1.0982 | 2.1357 | 2.0833 | 2.6034 | 1.7777 | 2.4877 | 3.0511 | 2.3423 | H7 | 2.1716 | 1.0932 | 3.3694 | 2.0236 | 2.5146 | 2.4877 | 1.7958 | 3.5393 | H8 | 2.1512 | 1.0918 | 2.6474 | 2.0149 | 2.5077 | 3.0511 | 1.7958 | 2.8333 | H9 | 1.9246 | 2.5252 | 0.9616 | 2.4043 | 2.8076 | 2.3423 | 3.5393 | 2.8333 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 107.990 | C1 | C2 | H7 | 112.184 | |
C1 | C2 | H8 | 110.618 | C1 | O3 | H9 | 106.602 | |
C2 | C1 | O3 | 111.194 | C2 | C1 | H5 | 109.961 | |
C2 | C1 | H6 | 109.017 | O3 | C1 | H5 | 106.738 | |
O3 | C1 | H6 | 111.368 |