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 | -253.754689 |
Energy at 298.15K | |
HF Energy | -253.031195 |
Nuclear repulsion energy | 131.053750 |
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 | 3925 | 3671 | 38.71 | |||
2 | A | 3186 | 2980 | 34.14 | |||
3 | A | 3165 | 2960 | 27.96 | |||
4 | A | 3122 | 2919 | 23.44 | |||
5 | A | 3084 | 2884 | 38.43 | |||
6 | A | 1540 | 1440 | 3.91 | |||
7 | A | 1531 | 1432 | 4.96 | |||
8 | A | 1490 | 1393 | 30.24 | |||
9 | A | 1454 | 1360 | 25.35 | |||
10 | A | 1429 | 1336 | 2.26 | |||
11 | A | 1314 | 1229 | 6.33 | |||
12 | A | 1256 | 1175 | 15.86 | |||
13 | A | 1170 | 1095 | 26.74 | |||
14 | A | 1147 | 1073 | 63.42 | |||
15 | A | 1103 | 1031 | 67.50 | |||
16 | A | 923 | 864 | 15.09 | |||
17 | A | 892 | 834 | 36.27 | |||
18 | A | 529 | 495 | 14.03 | |||
19 | A | 419 | 392 | 125.08 | |||
20 | A | 323 | 302 | 23.52 | |||
21 | A | 155 | 145 | 10.85 |
A | B | C |
---|---|---|
0.53413 | 0.18126 | 0.15169 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.682 | 0.573 | 0.284 |
C2 | -0.718 | 0.552 | -0.282 |
O3 | 1.461 | -0.507 | -0.188 |
F4 | -1.365 | -0.598 | 0.157 |
H5 | 1.178 | 1.488 | -0.037 |
H6 | 0.627 | 0.577 | 1.377 |
H7 | -1.293 | 1.413 | 0.059 |
H8 | -0.696 | 0.520 | -1.370 |
H9 | 0.999 | -1.311 | 0.054 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5098 | 1.4126 | 2.3608 | 1.0895 | 1.0943 | 2.1577 | 2.1532 | 1.9245 | C2 | 1.5098 | 2.4244 | 1.3903 | 2.1286 | 2.1355 | 1.0901 | 1.0892 | 2.5561 | O3 | 1.4126 | 2.4244 | 2.8478 | 2.0200 | 2.0783 | 3.3661 | 2.6650 | 0.9589 | F4 | 2.3608 | 1.3903 | 2.8478 | 3.2944 | 2.6144 | 2.0151 | 2.0072 | 2.4709 | H5 | 1.0895 | 2.1286 | 2.0200 | 3.2944 | 1.7701 | 2.4740 | 2.4950 | 2.8063 | H6 | 1.0943 | 2.1355 | 2.0783 | 2.6144 | 1.7701 | 2.4742 | 3.0495 | 2.3353 | H7 | 2.1577 | 1.0901 | 3.3661 | 2.0151 | 2.4740 | 2.4742 | 1.7882 | 3.5605 | H8 | 2.1532 | 1.0892 | 2.6650 | 2.0072 | 2.4950 | 3.0495 | 1.7882 | 2.8732 | H9 | 1.9245 | 2.5561 | 0.9589 | 2.4709 | 2.8063 | 2.3353 | 3.5605 | 2.8732 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 108.915 | C1 | C2 | H7 | 111.155 | |
C1 | C2 | H8 | 110.845 | C1 | O3 | H9 | 106.921 | |
C2 | C1 | O3 | 112.069 | C2 | C1 | H5 | 108.877 | |
C2 | C1 | H6 | 109.145 | O3 | C1 | H5 | 106.964 | |
O3 | C1 | H6 | 111.365 |