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 | -254.098729 |
Energy at 298.15K | |
HF Energy | -253.865330 |
Nuclear repulsion energy | 130.053146 |
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 | 3813 | 3813 | 41.71 | 59.11 | 0.14 | 0.24 |
2 | A | 3153 | 3153 | 27.04 | 48.33 | 0.74 | 0.85 |
3 | A | 3120 | 3120 | 25.73 | 82.89 | 0.36 | 0.53 |
4 | A | 3082 | 3082 | 24.79 | 137.11 | 0.09 | 0.17 |
5 | A | 3043 | 3043 | 39.73 | 133.55 | 0.11 | 0.21 |
6 | A | 1484 | 1484 | 3.80 | 2.07 | 0.73 | 0.85 |
7 | A | 1478 | 1478 | 4.89 | 6.62 | 0.75 | 0.85 |
8 | A | 1424 | 1424 | 27.29 | 2.88 | 0.22 | 0.36 |
9 | A | 1390 | 1390 | 16.87 | 1.96 | 0.72 | 0.84 |
10 | A | 1368 | 1368 | 0.44 | 2.79 | 0.54 | 0.70 |
11 | A | 1257 | 1257 | 9.90 | 4.27 | 0.68 | 0.81 |
12 | A | 1218 | 1218 | 10.97 | 2.97 | 0.69 | 0.81 |
13 | A | 1120 | 1120 | 7.23 | 3.16 | 0.15 | 0.25 |
14 | A | 1103 | 1103 | 85.19 | 2.39 | 0.71 | 0.83 |
15 | A | 1032 | 1032 | 72.44 | 3.42 | 0.59 | 0.74 |
16 | A | 894 | 894 | 17.17 | 6.14 | 0.21 | 0.35 |
17 | A | 854 | 854 | 38.14 | 4.44 | 0.26 | 0.42 |
18 | A | 514 | 514 | 10.60 | 0.75 | 0.70 | 0.83 |
19 | A | 382 | 382 | 95.22 | 0.72 | 0.73 | 0.85 |
20 | A | 312 | 312 | 27.60 | 0.42 | 0.32 | 0.49 |
21 | A | 148 | 148 | 11.02 | 0.11 | 0.45 | 0.62 |
A | B | C |
---|---|---|
0.52248 | 0.17950 | 0.14984 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.683 | 0.576 | 0.288 |
C2 | -0.715 | 0.565 | -0.285 |
O3 | 1.466 | -0.512 | -0.189 |
F4 | -1.374 | -0.605 | 0.157 |
H5 | 1.192 | 1.494 | -0.035 |
H6 | 0.631 | 0.577 | 1.388 |
H7 | -1.301 | 1.424 | 0.066 |
H8 | -0.702 | 0.528 | -1.381 |
H9 | 1.006 | -1.327 | 0.046 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5108 | 1.4236 | 2.3756 | 1.0978 | 1.1017 | 2.1689 | 2.1689 | 1.9460 | C2 | 1.5108 | 2.4348 | 1.4143 | 2.1358 | 2.1478 | 1.0978 | 1.0966 | 2.5792 | O3 | 1.4236 | 2.4348 | 2.8627 | 2.0308 | 2.0912 | 3.3874 | 2.6837 | 0.9656 | F4 | 2.3756 | 1.4143 | 2.8627 | 3.3207 | 2.6331 | 2.0332 | 2.0258 | 2.4890 | H5 | 1.0978 | 2.1358 | 2.0308 | 3.3207 | 1.7834 | 2.4959 | 2.5159 | 2.8287 | H6 | 1.1017 | 2.1478 | 2.0912 | 2.6331 | 1.7834 | 2.4899 | 3.0738 | 2.3595 | H7 | 2.1689 | 1.0978 | 3.3874 | 2.0332 | 2.4959 | 2.4899 | 1.8047 | 3.5908 | H8 | 2.1689 | 1.0966 | 2.6837 | 2.0258 | 2.5159 | 3.0738 | 1.8047 | 2.8977 | H9 | 1.9460 | 2.5792 | 0.9656 | 2.4890 | 2.8287 | 2.3595 | 3.5908 | 2.8977 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 108.572 | C1 | C2 | H7 | 111.513 | |
C1 | C2 | H8 | 111.586 | C1 | O3 | H9 | 107.523 | |
C2 | C1 | O3 | 112.109 | C2 | C1 | H5 | 108.892 | |
C2 | C1 | H6 | 109.598 | O3 | C1 | H5 | 106.591 | |
O3 | C1 | H6 | 111.166 |