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 | -429.511782 |
Energy at 298.15K | -429.516453 |
Nuclear repulsion energy | 340.980892 |
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 | 3281 | 3079 | 0.00 | |||
2 | Ag | 1726 | 1620 | 0.00 | |||
3 | Ag | 1339 | 1257 | 0.00 | |||
4 | Ag | 1197 | 1123 | 0.00 | |||
5 | Ag | 892 | 837 | 0.00 | |||
6 | Ag | 461 | 433 | 0.00 | |||
7 | Au | 907 | 851 | 0.00 | |||
8 | Au | 422 | 397 | 0.00 | |||
9 | B1g | 814 | 764 | 0.00 | |||
10 | B1u | 3267 | 3067 | 3.79 | |||
11 | B1u | 1605 | 1507 | 254.68 | |||
12 | B1u | 1284 | 1205 | 141.68 | |||
13 | B1u | 1052 | 988 | 4.43 | |||
14 | B1u | 762 | 716 | 49.41 | |||
15 | B2g | 865 | 812 | 0.00 | |||
16 | B2g | 549 | 516 | 0.00 | |||
17 | B2g | 374 | 351 | 0.00 | |||
18 | B2u | 3281 | 3079 | 0.61 | |||
19 | B2u | 1490 | 1399 | 0.17 | |||
20 | B2u | 1309 | 1228 | 1.81 | |||
21 | B2u | 1135 | 1066 | 13.78 | |||
22 | B2u | 352 | 330 | 5.33 | |||
23 | B3g | 3269 | 3068 | 0.00 | |||
24 | B3g | 1713 | 1608 | 0.00 | |||
25 | B3g | 1332 | 1250 | 0.00 | |||
26 | B3g | 658 | 617 | 0.00 | |||
27 | B3g | 450 | 422 | 0.00 | |||
28 | B3u | 829 | 778 | 99.57 | |||
29 | B3u | 509 | 478 | 7.81 | |||
30 | B3u | 163 | 153 | 1.93 |
A | B | C |
---|---|---|
0.18822 | 0.04742 | 0.03788 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.366 |
C2 | 0.000 | 0.000 | -1.366 |
C3 | 0.000 | 1.217 | 0.697 |
C4 | 0.000 | -1.217 | 0.697 |
C5 | 0.000 | -1.217 | -0.697 |
C6 | 0.000 | 1.217 | -0.697 |
F7 | 0.000 | 0.000 | 2.719 |
F8 | 0.000 | 0.000 | -2.719 |
H9 | 0.000 | 2.142 | 1.263 |
H10 | 0.000 | -2.142 | 1.263 |
H11 | 0.000 | -2.142 | -1.263 |
H12 | 0.000 | 2.142 | -1.263 |
C1 | C2 | C3 | C4 | C5 | C6 | F7 | F8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.7329 | 1.3887 | 1.3887 | 2.3958 | 2.3958 | 1.3524 | 4.0854 | 2.1442 | 2.1442 | 3.3916 | 3.3916 | C2 | 2.7329 | 2.3958 | 2.3958 | 1.3887 | 1.3887 | 4.0854 | 1.3524 | 3.3916 | 3.3916 | 2.1442 | 2.1442 | C3 | 1.3887 | 2.3958 | 2.4337 | 2.8050 | 1.3947 | 2.3595 | 3.6265 | 1.0844 | 3.4059 | 3.8890 | 2.1679 | C4 | 1.3887 | 2.3958 | 2.4337 | 1.3947 | 2.8050 | 2.3595 | 3.6265 | 3.4059 | 1.0844 | 2.1679 | 3.8890 | C5 | 2.3958 | 1.3887 | 2.8050 | 1.3947 | 2.4337 | 3.6265 | 2.3595 | 3.8890 | 2.1679 | 1.0844 | 3.4059 | C6 | 2.3958 | 1.3887 | 1.3947 | 2.8050 | 2.4337 | 3.6265 | 2.3595 | 2.1679 | 3.8890 | 3.4059 | 1.0844 | F7 | 1.3524 | 4.0854 | 2.3595 | 2.3595 | 3.6265 | 3.6265 | 5.4378 | 2.5895 | 2.5895 | 4.5217 | 4.5217 | F8 | 4.0854 | 1.3524 | 3.6265 | 3.6265 | 2.3595 | 2.3595 | 5.4378 | 4.5217 | 4.5217 | 2.5895 | 2.5895 | H9 | 2.1442 | 3.3916 | 1.0844 | 3.4059 | 3.8890 | 2.1679 | 2.5895 | 4.5217 | 4.2834 | 4.9732 | 2.5268 | H10 | 2.1442 | 3.3916 | 3.4059 | 1.0844 | 2.1679 | 3.8890 | 2.5895 | 4.5217 | 4.2834 | 2.5268 | 4.9732 | H11 | 3.3916 | 2.1442 | 3.8890 | 2.1679 | 1.0844 | 3.4059 | 4.5217 | 2.5895 | 4.9732 | 2.5268 | 4.2834 | H12 | 3.3916 | 2.1442 | 2.1679 | 3.8890 | 3.4059 | 1.0844 | 4.5217 | 2.5895 | 2.5268 | 4.9732 | 4.2834 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 118.806 | C1 | C3 | H9 | 119.725 | |
C1 | C4 | C5 | 118.806 | C1 | C4 | H10 | 119.725 | |
C2 | C5 | C4 | 118.806 | C2 | C5 | H11 | 119.725 | |
C2 | C6 | C3 | 118.806 | C2 | C6 | H12 | 119.725 | |
C3 | C1 | C4 | 122.387 | C3 | C1 | F7 | 118.806 | |
C3 | C6 | H12 | 121.469 | C4 | C1 | F7 | 118.806 | |
C4 | C5 | H11 | 121.469 | C5 | C2 | C6 | 122.387 | |
C5 | C2 | F8 | 118.806 | C5 | C4 | H10 | 121.469 | |
C6 | C2 | F8 | 118.806 | C6 | C3 | H9 | 121.469 |