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 | -254.107351 |
Energy at 298.15K | -254.101692 |
HF Energy | -252.925157 |
Nuclear repulsion energy | 132.279002 |
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 | 4099 | 3862 | 58.09 | 51.37 | 0.30 | 0.46 |
2 | A | 3313 | 3122 | 59.95 | 50.44 | 0.73 | 0.84 |
3 | A | 3283 | 3094 | 53.19 | 85.74 | 0.29 | 0.45 |
4 | A | 3255 | 3066 | 27.72 | 100.97 | 0.21 | 0.35 |
5 | A | 3203 | 3018 | 54.74 | 97.86 | 0.22 | 0.37 |
6 | A | 1665 | 1569 | 1.55 | 4.78 | 0.75 | 0.86 |
7 | A | 1654 | 1558 | 1.27 | 13.22 | 0.75 | 0.86 |
8 | A | 1593 | 1501 | 42.13 | 2.75 | 0.44 | 0.61 |
9 | A | 1556 | 1466 | 35.60 | 2.01 | 0.75 | 0.86 |
10 | A | 1515 | 1428 | 14.73 | 10.61 | 0.75 | 0.86 |
11 | A | 1389 | 1309 | 11.18 | 10.87 | 0.70 | 0.83 |
12 | A | 1332 | 1255 | 24.13 | 5.86 | 0.73 | 0.84 |
13 | A | 1249 | 1177 | 26.86 | 4.04 | 0.42 | 0.59 |
14 | A | 1213 | 1143 | 89.03 | 4.91 | 0.75 | 0.86 |
15 | A | 1170 | 1102 | 78.13 | 2.09 | 0.72 | 0.84 |
16 | A | 981 | 924 | 14.26 | 6.30 | 0.34 | 0.50 |
17 | A | 948 | 893 | 42.84 | 6.02 | 0.32 | 0.49 |
18 | A | 564 | 532 | 14.91 | 0.93 | 0.74 | 0.85 |
19 | A | 427 | 402 | 145.51 | 2.36 | 0.74 | 0.85 |
20 | A | 337 | 317 | 28.10 | 0.43 | 0.59 | 0.74 |
21 | A | 170 | 160 | 12.62 | 0.04 | 0.47 | 0.64 |
A | B | C |
---|---|---|
0.51246 | 0.18956 | 0.15549 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.685 | 0.590 | 0.281 |
C2 | -0.714 | 0.576 | -0.279 |
O3 | 1.420 | -0.531 | -0.189 |
F4 | -1.324 | -0.612 | 0.160 |
H5 | 1.221 | 1.482 | -0.053 |
H6 | 0.635 | 0.607 | 1.378 |
H7 | -1.314 | 1.421 | 0.073 |
H8 | -0.696 | 0.556 | -1.371 |
H9 | 0.881 | -1.309 | 0.037 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5067 | 1.4196 | 2.3435 | 1.0929 | 1.0988 | 2.1747 | 2.1535 | 1.9242 | C2 | 1.5067 | 2.4052 | 1.4056 | 2.1477 | 2.1371 | 1.0939 | 1.0925 | 2.4892 | O3 | 1.4196 | 2.4052 | 2.7664 | 2.0272 | 2.0895 | 3.3686 | 2.6562 | 0.9732 | F4 | 2.3435 | 1.4056 | 2.7664 | 3.3016 | 2.6090 | 2.0341 | 2.0252 | 2.3152 | H5 | 1.0929 | 2.1477 | 2.0272 | 3.3016 | 1.7765 | 2.5381 | 2.5038 | 2.8131 | H6 | 1.0988 | 2.1371 | 2.0895 | 2.6090 | 1.7765 | 2.4828 | 3.0553 | 2.3520 | H7 | 2.1747 | 1.0939 | 3.3686 | 2.0341 | 2.5381 | 2.4828 | 1.7929 | 3.5025 | H8 | 2.1535 | 1.0925 | 2.6562 | 2.0252 | 2.5038 | 3.0553 | 1.7929 | 2.8190 | H9 | 1.9242 | 2.4892 | 0.9732 | 2.3152 | 2.8131 | 2.3520 | 3.5025 | 2.8190 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 108.045 | C1 | C2 | H7 | 111.858 | |
C1 | C2 | H8 | 111.073 | C1 | O3 | H9 | 108.488 | |
C2 | C1 | O3 | 111.276 | C2 | C1 | H5 | 109.735 | |
C2 | C1 | H6 | 109.354 | O3 | C1 | H5 | 107.133 | |
O3 | C1 | H6 | 111.192 |