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 | -253.306322 |
Energy at 298.15K | |
HF Energy | -252.895147 |
Nuclear repulsion energy | 126.352821 |
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 | 3655 | 3528 | 19.47 | 60.28 | 0.27 | 0.43 |
2 | A | 3191 | 3080 | 30.23 | 41.02 | 0.75 | 0.86 |
3 | A | 3157 | 3047 | 28.31 | 67.01 | 0.43 | 0.60 |
4 | A | 3101 | 2993 | 33.15 | 118.26 | 0.10 | 0.18 |
5 | A | 3061 | 2954 | 43.80 | 102.30 | 0.11 | 0.20 |
6 | A | 1527 | 1474 | 2.66 | 2.96 | 0.75 | 0.86 |
7 | A | 1521 | 1469 | 5.00 | 11.33 | 0.75 | 0.86 |
8 | A | 1432 | 1382 | 16.78 | 2.76 | 0.74 | 0.85 |
9 | A | 1419 | 1370 | 7.27 | 2.08 | 0.72 | 0.84 |
10 | A | 1370 | 1323 | 11.89 | 15.41 | 0.75 | 0.86 |
11 | A | 1233 | 1190 | 19.44 | 9.24 | 0.65 | 0.79 |
12 | A | 1199 | 1157 | 7.61 | 9.73 | 0.75 | 0.86 |
13 | A | 1121 | 1082 | 8.42 | 3.83 | 0.37 | 0.54 |
14 | A | 1059 | 1022 | 51.16 | 7.58 | 0.64 | 0.78 |
15 | A | 989 | 955 | 44.93 | 2.42 | 0.56 | 0.72 |
16 | A | 870 | 840 | 27.35 | 10.67 | 0.38 | 0.55 |
17 | A | 825 | 797 | 45.71 | 10.95 | 0.17 | 0.29 |
18 | A | 494 | 477 | 9.75 | 2.24 | 0.75 | 0.86 |
19 | A | 406 | 392 | 203.51 | 5.24 | 0.73 | 0.85 |
20 | A | 313 | 302 | 17.01 | 0.47 | 0.45 | 0.62 |
21 | A | 141 | 136 | 16.67 | 0.13 | 0.72 | 0.83 |
A | B | C |
---|---|---|
0.49024 | 0.16889 | 0.14159 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.682 | 0.593 | 0.321 |
C2 | -0.715 | 0.596 | -0.316 |
O3 | 1.513 | -0.518 | -0.198 |
F4 | -1.425 | -0.624 | 0.165 |
H5 | 1.230 | 1.505 | 0.040 |
H6 | 0.595 | 0.536 | 1.421 |
H7 | -1.327 | 1.453 | 0.003 |
H8 | -0.670 | 0.508 | -1.410 |
H9 | 1.086 | -1.381 | 0.013 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5350 | 1.4818 | 2.4381 | 1.1002 | 1.1051 | 2.2085 | 2.1981 | 2.0380 | C2 | 1.5350 | 2.4938 | 1.4916 | 2.1755 | 2.1763 | 1.1004 | 1.0989 | 2.6940 | O3 | 1.4818 | 2.4938 | 2.9621 | 2.0564 | 2.1396 | 3.4633 | 2.6992 | 0.9855 | F4 | 2.4381 | 1.4916 | 2.9621 | 3.4051 | 2.6466 | 2.0857 | 2.0814 | 2.6263 | H5 | 1.1002 | 2.1755 | 2.0564 | 3.4051 | 1.8027 | 2.5580 | 2.5892 | 2.8890 | H6 | 1.1051 | 2.1763 | 2.1396 | 2.6466 | 1.8027 | 2.5587 | 3.1012 | 2.4285 | H7 | 2.2085 | 1.1004 | 3.4633 | 2.0857 | 2.5580 | 2.5587 | 1.8230 | 3.7218 | H8 | 2.1981 | 1.0989 | 2.6992 | 2.0814 | 2.5892 | 3.1012 | 1.8230 | 2.9451 | H9 | 2.0380 | 2.6940 | 0.9855 | 2.6263 | 2.8890 | 2.4285 | 3.7218 | 2.9451 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 107.322 | C1 | C2 | H7 | 112.826 | |
C1 | C2 | H8 | 112.075 | C1 | O3 | H9 | 109.741 | |
C2 | C1 | O3 | 111.499 | C2 | C1 | H5 | 110.197 | |
C2 | C1 | H6 | 109.977 | O3 | C1 | H5 | 104.616 | |
O3 | C1 | H6 | 110.765 |