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 | -254.230145 |
Energy at 298.15K | |
HF Energy | -253.939281 |
Nuclear repulsion energy | 130.860871 |
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 | 3838 | 3838 | 41.80 | 54.60 | 0.19 | 0.32 |
2 | A | 3137 | 3137 | 31.00 | 47.97 | 0.74 | 0.85 |
3 | A | 3113 | 3113 | 27.10 | 86.37 | 0.32 | 0.49 |
4 | A | 3076 | 3076 | 24.08 | 121.08 | 0.11 | 0.20 |
5 | A | 3035 | 3035 | 38.98 | 127.17 | 0.14 | 0.25 |
6 | A | 1512 | 1512 | 3.28 | 3.26 | 0.75 | 0.85 |
7 | A | 1505 | 1505 | 3.49 | 7.18 | 0.74 | 0.85 |
8 | A | 1442 | 1442 | 23.71 | 3.01 | 0.29 | 0.45 |
9 | A | 1417 | 1417 | 19.17 | 1.44 | 0.75 | 0.86 |
10 | A | 1394 | 1394 | 4.18 | 6.04 | 0.74 | 0.85 |
11 | A | 1281 | 1281 | 8.99 | 6.13 | 0.68 | 0.81 |
12 | A | 1233 | 1233 | 15.17 | 3.72 | 0.74 | 0.85 |
13 | A | 1136 | 1136 | 6.45 | 2.51 | 0.23 | 0.38 |
14 | A | 1108 | 1108 | 87.81 | 2.89 | 0.75 | 0.86 |
15 | A | 1053 | 1053 | 71.65 | 2.49 | 0.64 | 0.78 |
16 | A | 904 | 904 | 16.90 | 4.92 | 0.31 | 0.48 |
17 | A | 868 | 868 | 35.98 | 4.40 | 0.32 | 0.48 |
18 | A | 520 | 520 | 10.60 | 0.91 | 0.74 | 0.85 |
19 | A | 384 | 384 | 99.75 | 1.31 | 0.71 | 0.83 |
20 | A | 316 | 316 | 30.04 | 0.39 | 0.57 | 0.72 |
21 | A | 151 | 151 | 11.21 | 0.06 | 0.62 | 0.77 |
A | B | C |
---|---|---|
0.53105 | 0.18108 | 0.15140 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.679 | 0.573 | 0.286 |
C2 | -0.715 | 0.557 | -0.284 |
O3 | 1.461 | -0.507 | -0.188 |
F4 | -1.367 | -0.601 | 0.157 |
H5 | 1.181 | 1.487 | -0.029 |
H6 | 0.625 | 0.574 | 1.378 |
H7 | -1.294 | 1.415 | 0.056 |
H8 | -0.695 | 0.523 | -1.371 |
H9 | 1.007 | -1.320 | 0.047 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5055 | 1.4157 | 2.3621 | 1.0886 | 1.0933 | 2.1566 | 2.1527 | 1.9363 | C2 | 1.5055 | 2.4240 | 1.3997 | 2.1266 | 2.1340 | 1.0889 | 1.0879 | 2.5684 | O3 | 1.4157 | 2.4240 | 2.8507 | 2.0194 | 2.0788 | 3.3677 | 2.6659 | 0.9608 | F4 | 2.3621 | 1.3997 | 2.8507 | 3.2988 | 2.6146 | 2.0189 | 2.0115 | 2.4829 | H5 | 1.0886 | 2.1266 | 2.0194 | 3.2988 | 1.7666 | 2.4771 | 2.4997 | 2.8130 | H6 | 1.0933 | 2.1340 | 2.0788 | 2.6146 | 1.7666 | 2.4765 | 3.0492 | 2.3460 | H7 | 2.1566 | 1.0889 | 3.3677 | 2.0189 | 2.4771 | 2.4765 | 1.7858 | 3.5736 | H8 | 2.1527 | 1.0879 | 2.6659 | 2.0115 | 2.4997 | 3.0492 | 1.7858 | 2.8815 | H9 | 1.9363 | 2.5684 | 0.9608 | 2.4829 | 2.8130 | 2.3460 | 3.5736 | 2.8815 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 108.739 | C1 | C2 | H7 | 111.450 | |
C1 | C2 | H8 | 111.192 | C1 | O3 | H9 | 107.589 | |
C2 | C1 | O3 | 112.124 | C2 | C1 | H5 | 109.068 | |
C2 | C1 | H6 | 109.381 | O3 | C1 | H5 | 106.757 | |
O3 | C1 | H6 | 111.257 |