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 | -253.576314 |
Energy at 298.15K | |
HF Energy | -252.936473 |
Nuclear repulsion energy | 131.430451 |
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 | 3877 | 3631 | 34.79 | 46.79 | 0.24 | 0.39 |
2 | A | 3222 | 3017 | 39.50 | 46.18 | 0.73 | 0.85 |
3 | A | 3200 | 2997 | 26.13 | 71.24 | 0.47 | 0.64 |
4 | A | 3146 | 2947 | 28.22 | 96.31 | 0.13 | 0.23 |
5 | A | 3105 | 2908 | 42.44 | 94.16 | 0.17 | 0.30 |
6 | A | 1568 | 1468 | 1.58 | 5.65 | 0.74 | 0.85 |
7 | A | 1559 | 1460 | 1.18 | 12.55 | 0.74 | 0.85 |
8 | A | 1481 | 1387 | 31.03 | 4.10 | 0.60 | 0.75 |
9 | A | 1449 | 1357 | 29.29 | 2.55 | 0.72 | 0.83 |
10 | A | 1419 | 1329 | 8.69 | 11.02 | 0.75 | 0.86 |
11 | A | 1297 | 1214 | 7.87 | 10.34 | 0.71 | 0.83 |
12 | A | 1256 | 1176 | 14.68 | 6.83 | 0.75 | 0.86 |
13 | A | 1170 | 1096 | 3.58 | 2.28 | 0.29 | 0.45 |
14 | A | 1136 | 1063 | 82.46 | 5.19 | 0.72 | 0.83 |
15 | A | 1088 | 1019 | 55.70 | 1.71 | 0.63 | 0.78 |
16 | A | 931 | 872 | 16.74 | 6.70 | 0.30 | 0.46 |
17 | A | 899 | 842 | 32.93 | 4.06 | 0.43 | 0.60 |
18 | A | 535 | 501 | 11.65 | 1.01 | 0.74 | 0.85 |
19 | A | 450 | 421 | 138.77 | 2.93 | 0.74 | 0.85 |
20 | A | 329 | 308 | 11.45 | 0.25 | 0.57 | 0.72 |
21 | A | 173 | 162 | 12.02 | 0.03 | 0.35 | 0.51 |
A | B | C |
---|---|---|
0.51288 | 0.18988 | 0.15554 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.687 | 0.590 | 0.278 |
C2 | -0.714 | 0.577 | -0.277 |
O3 | 1.418 | -0.533 | -0.187 |
F4 | -1.323 | -0.612 | 0.159 |
H5 | 1.217 | 1.480 | -0.061 |
H6 | 0.639 | 0.615 | 1.372 |
H7 | -1.308 | 1.419 | 0.079 |
H8 | -0.700 | 0.562 | -1.366 |
H9 | 0.876 | -1.301 | 0.035 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5074 | 1.4186 | 2.3450 | 1.0896 | 1.0952 | 2.1703 | 2.1511 | 1.9162 | C2 | 1.5074 | 2.4057 | 1.4049 | 2.1428 | 2.1338 | 1.0905 | 1.0893 | 2.4809 | O3 | 1.4186 | 2.4057 | 2.7640 | 2.0270 | 2.0873 | 3.3641 | 2.6597 | 0.9660 | F4 | 2.3450 | 1.4049 | 2.7640 | 3.2976 | 2.6129 | 2.0328 | 2.0234 | 2.3081 | H5 | 1.0896 | 2.1428 | 2.0270 | 3.2976 | 1.7702 | 2.5299 | 2.4937 | 2.8036 | H6 | 1.0952 | 2.1338 | 2.0873 | 2.6129 | 1.7702 | 2.4726 | 3.0484 | 2.3486 | H7 | 2.1703 | 1.0905 | 3.3641 | 2.0328 | 2.5299 | 2.4726 | 1.7866 | 3.4895 | H8 | 2.1511 | 1.0893 | 2.6597 | 2.0234 | 2.4937 | 3.0484 | 1.7866 | 2.8144 | H9 | 1.9162 | 2.4809 | 0.9660 | 2.3081 | 2.8036 | 2.3486 | 3.4895 | 2.8144 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 107.207 | C1 | C2 | H7 | 112.320 | |
C1 | C2 | H8 | 110.837 | C1 | O3 | H9 | 105.364 | |
C2 | C1 | O3 | 110.566 | C2 | C1 | H5 | 110.158 | |
C2 | C1 | H6 | 109.114 | O3 | C1 | H5 | 107.100 | |
O3 | C1 | H6 | 111.616 |