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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -277.771512 |
Energy at 298.15K | |
HF Energy | -277.016106 |
Nuclear repulsion energy | 132.446011 |
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' | 3212 | 3042 | 14.82 | 36.90 | 0.70 | 0.82 |
2 | A' | 3160 | 2992 | 44.00 | 103.55 | 0.30 | 0.47 |
3 | A' | 3108 | 2944 | 2.52 | 104.20 | 0.02 | 0.03 |
4 | A' | 1527 | 1447 | 7.12 | 10.18 | 0.75 | 0.86 |
5 | A' | 1483 | 1404 | 89.35 | 2.85 | 0.37 | 0.54 |
6 | A' | 1428 | 1353 | 2.46 | 0.72 | 0.63 | 0.77 |
7 | A' | 1196 | 1132 | 31.86 | 1.22 | 0.02 | 0.03 |
8 | A' | 1181 | 1119 | 101.02 | 4.35 | 0.75 | 0.86 |
9 | A' | 897 | 850 | 9.37 | 5.53 | 0.23 | 0.37 |
10 | A' | 579 | 548 | 6.85 | 0.97 | 0.55 | 0.71 |
11 | A' | 478 | 453 | 13.90 | 1.06 | 0.66 | 0.79 |
12 | A" | 3210 | 3040 | 8.66 | 50.85 | 0.75 | 0.86 |
13 | A" | 1528 | 1447 | 0.48 | 6.82 | 0.75 | 0.86 |
14 | A" | 1446 | 1370 | 33.27 | 9.31 | 0.75 | 0.86 |
15 | A" | 1194 | 1131 | 146.01 | 2.61 | 0.75 | 0.86 |
16 | A" | 983 | 931 | 58.77 | 4.02 | 0.75 | 0.86 |
17 | A" | 392 | 372 | 0.07 | 0.37 | 0.75 | 0.86 |
18 | A" | 260 | 246 | 0.09 | 0.01 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.31495 | 0.30175 | 0.17287 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.324 | 0.165 | 0.000 |
C2 | -0.902 | 1.028 | 0.000 |
H3 | 1.265 | 0.717 | 0.000 |
F4 | 0.324 | -0.643 | 1.100 |
F5 | 0.324 | -0.643 | -1.100 |
H6 | -1.785 | 0.388 | 0.000 |
H7 | -0.916 | 1.659 | 0.889 |
H8 | -0.916 | 1.659 | -0.889 |
C1 | C2 | H3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4996 | 1.0917 | 1.3651 | 1.3651 | 2.1202 | 2.1356 | 2.1356 | C2 | 1.4996 | 2.1899 | 2.3470 | 2.3470 | 1.0902 | 1.0901 | 1.0901 | H3 | 1.0917 | 2.1899 | 1.9870 | 1.9870 | 3.0678 | 2.5372 | 2.5372 | F4 | 1.3651 | 2.3470 | 1.9870 | 2.2004 | 2.5923 | 2.6235 | 3.2857 | F5 | 1.3651 | 2.3470 | 1.9870 | 2.2004 | 2.5923 | 3.2857 | 2.6235 | H6 | 2.1202 | 1.0902 | 3.0678 | 2.5923 | 2.5923 | 1.7775 | 1.7775 | H7 | 2.1356 | 1.0901 | 2.5372 | 2.6235 | 3.2857 | 1.7775 | 1.7783 | H8 | 2.1356 | 1.0901 | 2.5372 | 3.2857 | 2.6235 | 1.7775 | 1.7783 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 108.878 | C1 | C2 | H7 | 110.097 | |
C1 | C2 | H8 | 110.097 | C2 | C1 | H3 | 114.443 | |
C2 | C1 | F4 | 109.934 | C2 | C1 | F5 | 109.934 | |
H3 | C1 | F4 | 107.430 | H3 | C1 | F5 | 107.430 | |
F4 | C1 | F5 | 107.400 | H6 | C2 | H7 | 109.221 | |
H6 | C2 | H8 | 109.221 | H7 | C2 | H8 | 109.307 |
Electronic state