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 | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -430.631838 |
Energy at 298.15K | |
HF Energy | -430.125656 |
Nuclear repulsion energy | 342.067106 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3237 | 3237 | 0.00 | 287.68 | 0.14 | 0.25 |
2 | Ag | 1656 | 1656 | 0.00 | 4.68 | 0.71 | 0.83 |
3 | Ag | 1279 | 1279 | 0.00 | 25.38 | 0.07 | 0.13 |
4 | Ag | 1167 | 1167 | 0.00 | 7.05 | 0.62 | 0.77 |
5 | Ag | 869 | 869 | 0.00 | 36.73 | 0.06 | 0.11 |
6 | Ag | 457 | 457 | 0.00 | 5.39 | 0.38 | 0.56 |
7 | Au | 969 | 969 | 0.00 | 0.00 | 0.00 | 0.00 |
8 | Au | 439 | 439 | 0.00 | 0.00 | 0.00 | 0.00 |
9 | B1g | 821 | 821 | 0.00 | 0.02 | 0.75 | 0.86 |
10 | B1u | 3223 | 3223 | 3.52 | 0.00 | 0.00 | 0.00 |
11 | B1u | 1549 | 1549 | 241.36 | 0.00 | 0.00 | 0.00 |
12 | B1u | 1237 | 1237 | 194.42 | 0.00 | 0.00 | 0.00 |
13 | B1u | 1033 | 1033 | 1.49 | 0.00 | 0.00 | 0.00 |
14 | B1u | 752 | 752 | 61.98 | 0.00 | 0.00 | 0.00 |
15 | B2g | 940 | 940 | 0.00 | 0.06 | 0.75 | 0.86 |
16 | B2g | 707 | 707 | 0.00 | 0.58 | 0.75 | 0.86 |
17 | B2g | 379 | 379 | 0.00 | 3.01 | 0.75 | 0.86 |
18 | B2u | 3236 | 3236 | 0.15 | 0.00 | 0.16 | 0.27 |
19 | B2u | 1449 | 1449 | 0.46 | 0.00 | 0.00 | 0.00 |
20 | B2u | 1356 | 1356 | 0.12 | 0.00 | 0.61 | 0.76 |
21 | B2u | 1111 | 1111 | 12.07 | 0.00 | 0.48 | 0.64 |
22 | B2u | 349 | 349 | 4.29 | 0.00 | 0.00 | 0.00 |
23 | B3g | 3225 | 3225 | 0.00 | 113.96 | 0.75 | 0.86 |
24 | B3g | 1658 | 1658 | 0.00 | 8.23 | 0.75 | 0.86 |
25 | B3g | 1312 | 1312 | 0.00 | 1.38 | 0.75 | 0.86 |
26 | B3g | 649 | 649 | 0.00 | 6.56 | 0.75 | 0.86 |
27 | B3g | 448 | 448 | 0.00 | 0.07 | 0.75 | 0.86 |
28 | B3u | 862 | 862 | 76.54 | 0.00 | 0.00 | 0.00 |
29 | B3u | 523 | 523 | 18.83 | 0.00 | 0.00 | 0.00 |
30 | B3u | 161 | 161 | 1.54 | 0.00 | 0.00 | 0.00 |
A | B | C |
---|---|---|
0.18982 | 0.04765 | 0.03809 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.364 |
C2 | 0.000 | 0.000 | -1.364 |
C3 | 0.000 | 1.212 | 0.695 |
C4 | 0.000 | -1.212 | 0.695 |
C5 | 0.000 | -1.212 | -0.695 |
C6 | 0.000 | 1.212 | -0.695 |
F7 | 0.000 | 0.000 | 2.712 |
F8 | 0.000 | 0.000 | -2.712 |
H9 | 0.000 | 2.133 | 1.256 |
H10 | 0.000 | -2.133 | 1.256 |
H11 | 0.000 | -2.133 | -1.256 |
H12 | 0.000 | 2.133 | -1.256 |
C1 | C2 | C3 | C4 | C5 | C6 | F7 | F8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.7279 | 1.3838 | 1.3838 | 2.3893 | 2.3893 | 1.3484 | 4.0763 | 2.1359 | 2.1359 | 3.3783 | 3.3783 | C2 | 2.7279 | 2.3893 | 2.3893 | 1.3838 | 1.3838 | 4.0763 | 1.3484 | 3.3783 | 3.3783 | 2.1359 | 2.1359 | C3 | 1.3838 | 2.3893 | 2.4232 | 2.7940 | 1.3908 | 2.3529 | 3.6167 | 1.0786 | 3.3914 | 3.8723 | 2.1578 | C4 | 1.3838 | 2.3893 | 2.4232 | 1.3908 | 2.7940 | 2.3529 | 3.6167 | 3.3914 | 1.0786 | 2.1578 | 3.8723 | C5 | 2.3893 | 1.3838 | 2.7940 | 1.3908 | 2.4232 | 3.6167 | 2.3529 | 3.8723 | 2.1578 | 1.0786 | 3.3914 | C6 | 2.3893 | 1.3838 | 1.3908 | 2.7940 | 2.4232 | 3.6167 | 2.3529 | 2.1578 | 3.8723 | 3.3914 | 1.0786 | F7 | 1.3484 | 4.0763 | 2.3529 | 2.3529 | 3.6167 | 3.6167 | 5.4246 | 2.5831 | 2.5831 | 4.5051 | 4.5051 | F8 | 4.0763 | 1.3484 | 3.6167 | 3.6167 | 2.3529 | 2.3529 | 5.4246 | 4.5051 | 4.5051 | 2.5831 | 2.5831 | H9 | 2.1359 | 3.3783 | 1.0786 | 3.3914 | 3.8723 | 2.1578 | 2.5831 | 4.5051 | 4.2664 | 4.9507 | 2.5114 | H10 | 2.1359 | 3.3783 | 3.3914 | 1.0786 | 2.1578 | 3.8723 | 2.5831 | 4.5051 | 4.2664 | 2.5114 | 4.9507 | H11 | 3.3783 | 2.1359 | 3.8723 | 2.1578 | 1.0786 | 3.3914 | 4.5051 | 2.5831 | 4.9507 | 2.5114 | 4.2664 | H12 | 3.3783 | 2.1359 | 2.1578 | 3.8723 | 3.3914 | 1.0786 | 4.5051 | 2.5831 | 2.5114 | 4.9507 | 4.2664 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 118.890 | C1 | C3 | H9 | 119.811 | |
C1 | C4 | C5 | 118.890 | C1 | C4 | H10 | 119.811 | |
C2 | C5 | C4 | 118.890 | C2 | C5 | H11 | 119.811 | |
C2 | C6 | C3 | 118.890 | C2 | C6 | H12 | 119.811 | |
C3 | C1 | C4 | 122.220 | C3 | C1 | F7 | 118.890 | |
C3 | C6 | H12 | 121.299 | C4 | C1 | F7 | 118.890 | |
C4 | C5 | H11 | 121.299 | C5 | C2 | C6 | 122.220 | |
C5 | C2 | F8 | 118.890 | C5 | C4 | H10 | 121.299 | |
C6 | C2 | F8 | 118.890 | C6 | C3 | H9 | 121.299 |