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 | -254.212355 |
Energy at 298.15K | |
HF Energy | -253.925575 |
Nuclear repulsion energy | 131.081936 |
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 | 3834 | 3664 | 39.10 | 52.86 | 0.21 | 0.34 |
2 | A | 3132 | 2994 | 34.49 | 48.42 | 0.73 | 0.85 |
3 | A | 3111 | 2973 | 29.58 | 89.94 | 0.30 | 0.46 |
4 | A | 3075 | 2939 | 25.39 | 117.85 | 0.12 | 0.22 |
5 | A | 3033 | 2899 | 40.82 | 125.95 | 0.16 | 0.28 |
6 | A | 1517 | 1450 | 3.36 | 3.73 | 0.75 | 0.86 |
7 | A | 1510 | 1444 | 3.03 | 7.43 | 0.74 | 0.85 |
8 | A | 1443 | 1380 | 25.18 | 3.10 | 0.27 | 0.43 |
9 | A | 1420 | 1357 | 18.94 | 1.51 | 0.75 | 0.86 |
10 | A | 1397 | 1335 | 4.90 | 6.13 | 0.75 | 0.85 |
11 | A | 1283 | 1227 | 9.05 | 6.18 | 0.68 | 0.81 |
12 | A | 1236 | 1181 | 15.86 | 3.86 | 0.75 | 0.86 |
13 | A | 1140 | 1090 | 6.07 | 2.22 | 0.29 | 0.45 |
14 | A | 1112 | 1062 | 87.17 | 3.10 | 0.75 | 0.86 |
15 | A | 1060 | 1013 | 68.21 | 2.09 | 0.65 | 0.79 |
16 | A | 905 | 865 | 16.50 | 4.97 | 0.30 | 0.46 |
17 | A | 872 | 834 | 34.46 | 4.16 | 0.35 | 0.52 |
18 | A | 522 | 499 | 10.15 | 0.94 | 0.73 | 0.85 |
19 | A | 390 | 373 | 102.51 | 1.83 | 0.74 | 0.85 |
20 | A | 317 | 303 | 25.48 | 0.47 | 0.58 | 0.73 |
21 | A | 153 | 146 | 11.36 | 0.06 | 0.44 | 0.61 |
A | B | C |
---|---|---|
0.52977 | 0.18265 | 0.15228 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.679 | 0.576 | 0.284 |
C2 | -0.715 | 0.558 | -0.282 |
O3 | 1.454 | -0.510 | -0.187 |
F4 | -1.359 | -0.601 | 0.157 |
H5 | 1.183 | 1.485 | -0.038 |
H6 | 0.626 | 0.584 | 1.376 |
H7 | -1.294 | 1.414 | 0.059 |
H8 | -0.694 | 0.527 | -1.369 |
H9 | 0.985 | -1.317 | 0.045 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5046 | 1.4150 | 2.3570 | 1.0882 | 1.0930 | 2.1560 | 2.1494 | 1.9318 | C2 | 1.5046 | 2.4198 | 1.3968 | 2.1264 | 2.1323 | 1.0887 | 1.0876 | 2.5515 | O3 | 1.4150 | 2.4198 | 2.8358 | 2.0193 | 2.0797 | 3.3644 | 2.6624 | 0.9614 | F4 | 2.3570 | 1.3968 | 2.8358 | 3.2943 | 2.6133 | 2.0190 | 2.0112 | 2.4534 | H5 | 1.0882 | 2.1264 | 2.0193 | 3.2943 | 1.7661 | 2.4801 | 2.4927 | 2.8100 | H6 | 1.0930 | 2.1323 | 2.0797 | 2.6133 | 1.7661 | 2.4723 | 3.0461 | 2.3477 | H7 | 2.1560 | 1.0887 | 3.3644 | 2.0190 | 2.4801 | 2.4723 | 1.7848 | 3.5572 | H8 | 2.1494 | 1.0876 | 2.6624 | 2.0112 | 2.4927 | 3.0461 | 1.7848 | 2.8666 | H9 | 1.9318 | 2.5515 | 0.9614 | 2.4534 | 2.8100 | 2.3477 | 3.5572 | 2.8666 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 108.596 | C1 | C2 | H7 | 111.471 | |
C1 | C2 | H8 | 111.000 | C1 | O3 | H9 | 107.220 | |
C2 | C1 | O3 | 111.917 | C2 | C1 | H5 | 109.139 | |
C2 | C1 | H6 | 109.317 | O3 | C1 | H5 | 106.825 | |
O3 | C1 | H6 | 111.391 |