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 | -253.897444 |
Energy at 298.15K | |
HF Energy | -253.032414 |
Nuclear repulsion energy | 131.250864 |
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 | 3876 | 3703 | 38.66 | |||
2 | A | 3141 | 3001 | 34.03 | |||
3 | A | 3119 | 2980 | 28.87 | |||
4 | A | 3080 | 2943 | 24.47 | |||
5 | A | 3043 | 2907 | 38.17 | |||
6 | A | 1524 | 1456 | 2.85 | |||
7 | A | 1517 | 1449 | 2.89 | |||
8 | A | 1463 | 1398 | 28.84 | |||
9 | A | 1432 | 1368 | 23.24 | |||
10 | A | 1410 | 1347 | 2.73 | |||
11 | A | 1294 | 1237 | 8.25 | |||
12 | A | 1247 | 1191 | 13.34 | |||
13 | A | 1156 | 1104 | 31.93 | |||
14 | A | 1137 | 1086 | 58.59 | |||
15 | A | 1087 | 1038 | 67.29 | |||
16 | A | 915 | 875 | 13.98 | |||
17 | A | 884 | 845 | 32.15 | |||
18 | A | 525 | 502 | 10.51 | |||
19 | A | 392 | 375 | 102.75 | |||
20 | A | 317 | 303 | 25.00 | |||
21 | A | 156 | 149 | 11.16 |
A | B | C |
---|---|---|
0.53040 | 0.18342 | 0.15284 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.681 | 0.576 | 0.282 |
C2 | -0.718 | 0.555 | -0.281 |
O3 | 1.451 | -0.511 | -0.188 |
F4 | -1.353 | -0.601 | 0.157 |
H5 | 1.184 | 1.487 | -0.043 |
H6 | 0.631 | 0.587 | 1.376 |
H7 | -1.298 | 1.412 | 0.064 |
H8 | -0.699 | 0.529 | -1.370 |
H9 | 0.979 | -1.311 | 0.052 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5080 | 1.4128 | 2.3535 | 1.0900 | 1.0945 | 2.1592 | 2.1527 | 1.9247 | C2 | 1.5080 | 2.4184 | 1.3901 | 2.1311 | 2.1361 | 1.0904 | 1.0895 | 2.5444 | O3 | 1.4128 | 2.4184 | 2.8265 | 2.0208 | 2.0791 | 3.3640 | 2.6637 | 0.9595 | F4 | 2.3535 | 1.3901 | 2.8265 | 3.2918 | 2.6133 | 2.0164 | 2.0090 | 2.4401 | H5 | 1.0900 | 2.1311 | 2.0208 | 3.2918 | 1.7690 | 2.4850 | 2.4944 | 2.8072 | H6 | 1.0945 | 2.1361 | 2.0791 | 2.6133 | 1.7690 | 2.4745 | 3.0506 | 2.3397 | H7 | 2.1592 | 1.0904 | 3.3640 | 2.0164 | 2.4850 | 2.4745 | 1.7871 | 3.5499 | H8 | 2.1527 | 1.0895 | 2.6637 | 2.0090 | 2.4944 | 3.0506 | 1.7871 | 2.8669 | H9 | 1.9247 | 2.5444 | 0.9595 | 2.4401 | 2.8072 | 2.3397 | 3.5499 | 2.8669 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 108.529 | C1 | C2 | H7 | 111.380 | |
C1 | C2 | H8 | 110.909 | C1 | O3 | H9 | 106.889 | |
C2 | C1 | O3 | 111.741 | C2 | C1 | H5 | 109.164 | |
C2 | C1 | H6 | 109.292 | O3 | C1 | H5 | 106.983 | |
O3 | C1 | H6 | 111.398 |