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 | -429.610193 |
Energy at 298.15K | -429.614825 |
HF Energy | -428.425448 |
Nuclear repulsion energy | 340.941310 |
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 | 3321 | 3094 | 0.00 | |||
2 | Ag | 1715 | 1598 | 0.00 | |||
3 | Ag | 1313 | 1223 | 0.00 | |||
4 | Ag | 1194 | 1112 | 0.00 | |||
5 | Ag | 884 | 824 | 0.00 | |||
6 | Ag | 460 | 428 | 0.00 | |||
7 | Au | 925 | 862 | 0.00 | |||
8 | Au | 415 | 387 | 0.00 | |||
9 | B1g | 818 | 762 | 0.00 | |||
10 | B1u | 3307 | 3081 | 3.47 | |||
11 | B1u | 1597 | 1488 | 246.24 | |||
12 | B1u | 1265 | 1178 | 190.50 | |||
13 | B1u | 1048 | 977 | 6.71 | |||
14 | B1u | 757 | 705 | 59.27 | |||
15 | B2g | 875 | 815 | 0.00 | |||
16 | B2g | 499 | 465 | 0.00 | |||
17 | B2g | 355 | 331 | 0.00 | |||
18 | B2u | 3321 | 3093 | 0.30 | |||
19 | B2u | 1485 | 1383 | 0.72 | |||
20 | B2u | 1312 | 1223 | 0.34 | |||
21 | B2u | 1131 | 1054 | 11.66 | |||
22 | B2u | 351 | 327 | 5.95 | |||
23 | B3g | 3308 | 3082 | 0.00 | |||
24 | B3g | 1711 | 1594 | 0.00 | |||
25 | B3g | 1340 | 1248 | 0.00 | |||
26 | B3g | 655 | 610 | 0.00 | |||
27 | B3g | 450 | 419 | 0.00 | |||
28 | B3u | 837 | 780 | 99.09 | |||
29 | B3u | 505 | 471 | 14.70 | |||
30 | B3u | 159 | 148 | 2.13 |
A | B | C |
---|---|---|
0.18813 | 0.04741 | 0.03787 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.360 |
C2 | 0.000 | 0.000 | -1.360 |
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 | 2.720 |
F8 | 0.000 | 0.000 | -2.720 |
H9 | 0.000 | 2.140 | 1.254 |
H10 | 0.000 | -2.140 | 1.254 |
H11 | 0.000 | -2.140 | -1.254 |
H12 | 0.000 | 2.140 | -1.254 |
C1 | C2 | C3 | C4 | C5 | C6 | F7 | F8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.7198 | 1.3860 | 1.3860 | 2.3897 | 2.3897 | 1.3596 | 4.0794 | 2.1427 | 2.1427 | 3.3779 | 3.3779 | C2 | 2.7198 | 2.3897 | 2.3897 | 1.3860 | 1.3860 | 4.0794 | 1.3596 | 3.3779 | 3.3779 | 2.1427 | 2.1427 | C3 | 1.3860 | 2.3897 | 2.4341 | 2.8047 | 1.3934 | 2.3607 | 3.6265 | 1.0780 | 3.4030 | 3.8825 | 2.1576 | C4 | 1.3860 | 2.3897 | 2.4341 | 1.3934 | 2.8047 | 2.3607 | 3.6265 | 3.4030 | 1.0780 | 2.1576 | 3.8825 | C5 | 2.3897 | 1.3860 | 2.8047 | 1.3934 | 2.4341 | 3.6265 | 2.3607 | 3.8825 | 2.1576 | 1.0780 | 3.4030 | C6 | 2.3897 | 1.3860 | 1.3934 | 2.8047 | 2.4341 | 3.6265 | 2.3607 | 2.1576 | 3.8825 | 3.4030 | 1.0780 | F7 | 1.3596 | 4.0794 | 2.3607 | 2.3607 | 3.6265 | 3.6265 | 5.4390 | 2.5940 | 2.5940 | 4.5128 | 4.5128 | F8 | 4.0794 | 1.3596 | 3.6265 | 3.6265 | 2.3607 | 2.3607 | 5.4390 | 4.5128 | 4.5128 | 2.5940 | 2.5940 | H9 | 2.1427 | 3.3779 | 1.0780 | 3.4030 | 3.8825 | 2.1576 | 2.5940 | 4.5128 | 4.2801 | 4.9604 | 2.5071 | H10 | 2.1427 | 3.3779 | 3.4030 | 1.0780 | 2.1576 | 3.8825 | 2.5940 | 4.5128 | 4.2801 | 2.5071 | 4.9604 | H11 | 3.3779 | 2.1427 | 3.8825 | 2.1576 | 1.0780 | 3.4030 | 4.5128 | 2.5940 | 4.9604 | 2.5071 | 4.2801 | H12 | 3.3779 | 2.1427 | 2.1576 | 3.8825 | 3.4030 | 1.0780 | 4.5128 | 2.5940 | 2.5071 | 4.9604 | 4.2801 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 118.587 | C1 | C3 | H9 | 120.309 | |
C1 | C4 | C5 | 118.587 | C1 | C4 | H10 | 120.309 | |
C2 | C5 | C4 | 118.587 | C2 | C5 | H11 | 120.309 | |
C2 | C6 | C3 | 118.587 | C2 | C6 | H12 | 120.309 | |
C3 | C1 | C4 | 122.826 | C3 | C1 | F7 | 118.587 | |
C3 | C6 | H12 | 121.104 | C4 | C1 | F7 | 118.587 | |
C4 | C5 | H11 | 121.104 | C5 | C2 | C6 | 122.826 | |
C5 | C2 | F8 | 118.587 | C5 | C4 | H10 | 121.104 | |
C6 | C2 | F8 | 118.587 | C6 | C3 | H9 | 121.104 |