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 | -253.617870 |
Energy at 298.15K | |
HF Energy | -252.949531 |
Nuclear repulsion energy | 130.575718 |
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 | 3868 | 3633 | 47.84 | 49.04 | 0.17 | 0.29 |
2 | A | 3238 | 3041 | 23.70 | 48.47 | 0.74 | 0.85 |
3 | A | 3205 | 3010 | 20.53 | 73.68 | 0.50 | 0.66 |
4 | A | 3157 | 2965 | 24.67 | 114.99 | 0.11 | 0.20 |
5 | A | 3118 | 2928 | 35.80 | 110.03 | 0.13 | 0.23 |
6 | A | 1549 | 1454 | 2.00 | 4.19 | 0.71 | 0.83 |
7 | A | 1542 | 1448 | 3.79 | 9.34 | 0.75 | 0.86 |
8 | A | 1465 | 1376 | 24.80 | 3.10 | 0.45 | 0.62 |
9 | A | 1429 | 1342 | 20.93 | 1.00 | 0.75 | 0.86 |
10 | A | 1398 | 1313 | 5.02 | 8.19 | 0.73 | 0.84 |
11 | A | 1285 | 1207 | 8.17 | 6.93 | 0.71 | 0.83 |
12 | A | 1238 | 1162 | 11.63 | 3.98 | 0.73 | 0.85 |
13 | A | 1150 | 1080 | 2.89 | 2.67 | 0.16 | 0.27 |
14 | A | 1127 | 1058 | 90.44 | 4.01 | 0.59 | 0.74 |
15 | A | 1058 | 993 | 72.05 | 3.39 | 0.59 | 0.75 |
16 | A | 918 | 863 | 17.42 | 5.98 | 0.28 | 0.44 |
17 | A | 879 | 826 | 43.68 | 4.71 | 0.33 | 0.49 |
18 | A | 526 | 494 | 11.99 | 0.80 | 0.74 | 0.85 |
19 | A | 405 | 380 | 132.06 | 0.69 | 0.73 | 0.84 |
20 | A | 324 | 304 | 25.34 | 0.27 | 0.37 | 0.54 |
21 | A | 162 | 152 | 12.49 | 0.07 | 0.64 | 0.78 |
A | B | C |
---|---|---|
0.52112 | 0.18244 | 0.15174 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.680 | 0.579 | 0.290 |
C2 | -0.711 | 0.570 | -0.285 |
O3 | 1.452 | -0.514 | -0.193 |
F4 | -1.361 | -0.607 | 0.157 |
H5 | 1.198 | 1.483 | -0.025 |
H6 | 0.623 | 0.572 | 1.381 |
H7 | -1.302 | 1.417 | 0.061 |
H8 | -0.692 | 0.531 | -1.372 |
H9 | 0.994 | -1.326 | 0.060 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5049 | 1.4222 | 2.3637 | 1.0887 | 1.0929 | 2.1633 | 2.1551 | 1.9440 | C2 | 1.5049 | 2.4209 | 1.4153 | 2.1317 | 2.1346 | 1.0887 | 1.0874 | 2.5730 | O3 | 1.4222 | 2.4209 | 2.8358 | 2.0199 | 2.0841 | 3.3722 | 2.6599 | 0.9664 | F4 | 2.3637 | 1.4153 | 2.8358 | 3.3086 | 2.6123 | 2.0268 | 2.0193 | 2.4637 | H5 | 1.0887 | 2.1317 | 2.0199 | 3.3086 | 1.7713 | 2.5014 | 2.5083 | 2.8178 | H6 | 1.0929 | 2.1346 | 2.0841 | 2.6123 | 1.7713 | 2.4820 | 3.0511 | 2.3417 | H7 | 2.1633 | 1.0887 | 3.3722 | 2.0268 | 2.5014 | 2.4820 | 1.7916 | 3.5763 | H8 | 2.1551 | 1.0874 | 2.6599 | 2.0193 | 2.5083 | 3.0511 | 1.7916 | 2.8876 | H9 | 1.9440 | 2.5730 | 0.9664 | 2.4637 | 2.8178 | 2.3417 | 3.5763 | 2.8876 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 108.037 | C1 | C2 | H7 | 112.039 | |
C1 | C2 | H8 | 111.455 | C1 | O3 | H9 | 107.406 | |
C2 | C1 | O3 | 111.567 | C2 | C1 | H5 | 109.504 | |
C2 | C1 | H6 | 109.490 | O3 | C1 | H5 | 106.358 | |
O3 | C1 | H6 | 111.249 |