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 | -423.191540 |
Energy at 298.15K | |
HF Energy | -422.801817 |
Nuclear repulsion energy | 333.767018 |
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 | 3527 | 3076 | 0.00 | 132.64 | 0.19 | 0.31 |
2 | Ag | 1774 | 1546 | 0.00 | 23.07 | 0.71 | 0.83 |
3 | Ag | 1434 | 1251 | 0.00 | 7.95 | 0.20 | 0.34 |
4 | Ag | 1242 | 1082 | 0.00 | 10.63 | 0.67 | 0.80 |
5 | Ag | 895 | 780 | 0.00 | 21.96 | 0.10 | 0.18 |
6 | Ag | 456 | 398 | 0.00 | 2.74 | 0.48 | 0.65 |
7 | Au | 1043 | 910 | 0.00 | 0.00 | 0.00 | 0.00 |
8 | Au | 442 | 386 | 0.00 | 0.00 | 0.72 | 0.84 |
9 | B1g | 902 | 786 | 0.00 | 5.75 | 0.75 | 0.86 |
10 | B1u | 3513 | 3063 | 1.63 | 0.00 | 0.00 | 0.00 |
11 | B1u | 1676 | 1461 | 142.73 | 0.00 | 0.00 | 0.00 |
12 | B1u | 1410 | 1229 | 33.44 | 0.00 | 0.00 | 0.00 |
13 | B1u | 1073 | 935 | 1.86 | 0.00 | 0.00 | 0.00 |
14 | B1u | 785 | 684 | 4.62 | 0.00 | 0.00 | 0.00 |
15 | B2g | 1016 | 886 | 0.00 | 2.80 | 0.75 | 0.86 |
16 | B2g | 752 | 655 | 0.00 | 0.00 | 0.75 | 0.86 |
17 | B2g | 389 | 339 | 0.00 | 1.31 | 0.75 | 0.86 |
18 | B2u | 3526 | 3074 | 16.42 | 0.00 | 0.00 | 0.00 |
19 | B2u | 1519 | 1325 | 0.03 | 0.00 | 0.00 | 0.00 |
20 | B2u | 1214 | 1059 | 8.16 | 0.00 | 0.00 | 0.00 |
21 | B2u | 1166 | 1016 | 4.67 | 0.00 | 0.00 | 0.00 |
22 | B2u | 340 | 296 | 2.64 | 0.00 | 0.00 | 0.00 |
23 | B3g | 3515 | 3065 | 0.00 | 74.67 | 0.75 | 0.86 |
24 | B3g | 1683 | 1468 | 0.00 | 6.14 | 0.75 | 0.86 |
25 | B3g | 1391 | 1213 | 0.00 | 2.50 | 0.75 | 0.86 |
26 | B3g | 675 | 589 | 0.00 | 5.76 | 0.75 | 0.86 |
27 | B3g | 437 | 381 | 0.00 | 0.53 | 0.75 | 0.86 |
28 | B3u | 876 | 763 | 36.45 | 0.00 | 0.00 | 0.00 |
29 | B3u | 537 | 468 | 0.61 | 0.00 | 0.00 | 0.00 |
30 | B3u | 164 | 143 | 0.53 | 0.00 | 0.00 | 0.00 |
A | B | C |
---|---|---|
0.18222 | 0.04505 | 0.03612 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.417 |
C2 | 0.000 | 0.000 | -1.417 |
C3 | 0.000 | 1.236 | 0.706 |
C4 | 0.000 | -1.236 | 0.706 |
C5 | 0.000 | -1.236 | -0.706 |
C6 | 0.000 | 1.236 | -0.706 |
F7 | 0.000 | 0.000 | 2.790 |
F8 | 0.000 | 0.000 | -2.790 |
H9 | 0.000 | 2.182 | 1.267 |
H10 | 0.000 | -2.182 | 1.267 |
H11 | 0.000 | -2.182 | -1.267 |
H12 | 0.000 | 2.182 | -1.267 |
C1 | C2 | C3 | C4 | C5 | C6 | F7 | F8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.8334 | 1.4258 | 1.4258 | 2.4559 | 2.4559 | 1.3729 | 4.2064 | 2.1875 | 2.1875 | 3.4592 | 3.4592 | C2 | 2.8334 | 2.4559 | 2.4559 | 1.4258 | 1.4258 | 4.2064 | 1.3729 | 3.4592 | 3.4592 | 2.1875 | 2.1875 | C3 | 1.4258 | 2.4559 | 2.4717 | 2.8462 | 1.4112 | 2.4229 | 3.7073 | 1.1005 | 3.4641 | 3.9467 | 2.1881 | C4 | 1.4258 | 2.4559 | 2.4717 | 1.4112 | 2.8462 | 2.4229 | 3.7073 | 3.4641 | 1.1005 | 2.1881 | 3.9467 | C5 | 2.4559 | 1.4258 | 2.8462 | 1.4112 | 2.4717 | 3.7073 | 2.4229 | 3.9467 | 2.1881 | 1.1005 | 3.4641 | C6 | 2.4559 | 1.4258 | 1.4112 | 2.8462 | 2.4717 | 3.7073 | 2.4229 | 2.1881 | 3.9467 | 3.4641 | 1.1005 | F7 | 1.3729 | 4.2064 | 2.4229 | 2.4229 | 3.7073 | 3.7073 | 5.5793 | 2.6610 | 2.6610 | 4.6065 | 4.6065 | F8 | 4.2064 | 1.3729 | 3.7073 | 3.7073 | 2.4229 | 2.4229 | 5.5793 | 4.6065 | 4.6065 | 2.6610 | 2.6610 | H9 | 2.1875 | 3.4592 | 1.1005 | 3.4641 | 3.9467 | 2.1881 | 2.6610 | 4.6065 | 4.3648 | 5.0471 | 2.5342 | H10 | 2.1875 | 3.4592 | 3.4641 | 1.1005 | 2.1881 | 3.9467 | 2.6610 | 4.6065 | 4.3648 | 2.5342 | 5.0471 | H11 | 3.4592 | 2.1875 | 3.9467 | 2.1881 | 1.1005 | 3.4641 | 4.6065 | 2.6610 | 5.0471 | 2.5342 | 4.3648 | H12 | 3.4592 | 2.1875 | 2.1881 | 3.9467 | 3.4641 | 1.1005 | 4.6065 | 2.6610 | 2.5342 | 5.0471 | 4.3648 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 119.916 | C1 | C3 | H9 | 119.407 | |
C1 | C4 | C5 | 119.916 | C1 | C4 | H10 | 119.407 | |
C2 | C5 | C4 | 119.916 | C2 | C5 | H11 | 119.407 | |
C2 | C6 | C3 | 119.916 | C2 | C6 | H12 | 119.407 | |
C3 | C1 | C4 | 120.168 | C3 | C1 | F7 | 119.916 | |
C3 | C6 | H12 | 120.677 | C4 | C1 | F7 | 119.916 | |
C4 | C5 | H11 | 120.677 | C5 | C2 | C6 | 120.168 | |
C5 | C2 | F8 | 119.916 | C5 | C4 | H10 | 120.677 | |
C6 | C2 | F8 | 119.916 | C6 | C3 | H9 | 120.677 |