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 | -84.091234 |
Energy at 298.15K | |
HF Energy | -82.984197 |
Nuclear repulsion energy | 173.426496 |
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 | 3245 | 3092 | 0.00 | 275.11 | 0.16 | 0.27 |
2 | Ag | 1645 | 1567 | 0.00 | 5.49 | 0.68 | 0.81 |
3 | Ag | 1269 | 1210 | 0.00 | 19.08 | 0.13 | 0.23 |
4 | Ag | 1164 | 1109 | 0.00 | 7.24 | 0.62 | 0.76 |
5 | Ag | 852 | 812 | 0.00 | 36.77 | 0.08 | 0.15 |
6 | Ag | 446 | 425 | 0.00 | 5.50 | 0.45 | 0.62 |
7 | Au | 805 | 767 | 0.00 | 0.00 | 0.00 | 0.00 |
8 | Au | 387 | 369 | 0.00 | 0.00 | 0.00 | 0.00 |
9 | B1g | 778 | 742 | 0.00 | 0.21 | 0.75 | 0.86 |
10 | B1u | 3232 | 3079 | 3.86 | 0.00 | 0.74 | 0.85 |
11 | B1u | 1534 | 1462 | 262.73 | 0.00 | 0.48 | 0.65 |
12 | B1u | 1219 | 1161 | 187.22 | 0.00 | 0.46 | 0.63 |
13 | B1u | 1021 | 973 | 5.05 | 0.00 | 0.46 | 0.00 |
14 | B1u | 738 | 703 | 55.26 | 0.00 | 0.61 | 0.76 |
15 | B2g | 787 | 750 | 0.00 | 0.04 | 0.75 | 0.86 |
16 | B2g | 404 | 385 | 0.00 | 5.33 | 0.75 | 0.86 |
17 | B2g | 306i | 292i | 0.00 | 0.02 | 0.75 | 0.86 |
18 | B2u | 3245 | 3092 | 0.92 | 0.00 | 0.15 | 0.26 |
19 | B2u | 1446 | 1378 | 0.84 | 0.00 | 0.48 | 0.65 |
20 | B2u | 1415 | 1348 | 0.08 | 0.00 | 0.50 | 0.66 |
21 | B2u | 1104 | 1052 | 13.57 | 0.00 | 0.51 | 0.68 |
22 | B2u | 341 | 325 | 5.18 | 0.00 | 0.51 | 0.67 |
23 | B3g | 3234 | 3081 | 0.00 | 112.71 | 0.75 | 0.86 |
24 | B3g | 1646 | 1568 | 0.00 | 6.25 | 0.75 | 0.86 |
25 | B3g | 1294 | 1232 | 0.00 | 1.50 | 0.75 | 0.86 |
26 | B3g | 634 | 604 | 0.00 | 7.89 | 0.75 | 0.86 |
27 | B3g | 434 | 413 | 0.00 | 0.06 | 0.75 | 0.86 |
28 | B3u | 794 | 756 | 112.84 | 0.00 | 0.00 | 0.00 |
29 | B3u | 485 | 463 | 13.98 | 0.00 | 0.00 | 0.00 |
30 | B3u | 153 | 146 | 1.66 | 0.00 | 0.00 | 0.00 |
A | B | C |
---|---|---|
0.18446 | 0.04672 | 0.03728 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.373 |
C2 | 0.000 | 0.000 | -1.373 |
C3 | 0.000 | 1.230 | 0.704 |
C4 | 0.000 | -1.230 | 0.704 |
C5 | 0.000 | -1.230 | -0.704 |
C6 | 0.000 | 1.230 | -0.704 |
F7 | 0.000 | 0.000 | 2.740 |
F8 | 0.000 | 0.000 | -2.740 |
H9 | 0.000 | 2.157 | 1.271 |
H10 | 0.000 | -2.157 | 1.271 |
H11 | 0.000 | -2.157 | -1.271 |
H12 | 0.000 | 2.157 | -1.271 |
C1 | C2 | C3 | C4 | C5 | C6 | F7 | F8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.7459 | 1.4004 | 1.4004 | 2.4135 | 2.4135 | 1.3672 | 4.1131 | 2.1593 | 2.1593 | 3.4120 | 3.4120 | C2 | 2.7459 | 2.4135 | 2.4135 | 1.4004 | 1.4004 | 4.1131 | 1.3672 | 3.4120 | 3.4120 | 2.1593 | 2.1593 | C3 | 1.4004 | 2.4135 | 2.4602 | 2.8342 | 1.4072 | 2.3792 | 3.6568 | 1.0866 | 3.4341 | 3.9204 | 2.1811 | C4 | 1.4004 | 2.4135 | 2.4602 | 1.4072 | 2.8342 | 2.3792 | 3.6568 | 3.4341 | 1.0866 | 2.1811 | 3.9204 | C5 | 2.4135 | 1.4004 | 2.8342 | 1.4072 | 2.4602 | 3.6568 | 2.3792 | 3.9204 | 2.1811 | 1.0866 | 3.4341 | C6 | 2.4135 | 1.4004 | 1.4072 | 2.8342 | 2.4602 | 3.6568 | 2.3792 | 2.1811 | 3.9204 | 3.4341 | 1.0866 | F7 | 1.3672 | 4.1131 | 2.3792 | 2.3792 | 3.6568 | 3.6568 | 5.4802 | 2.6097 | 2.6097 | 4.5541 | 4.5541 | F8 | 4.1131 | 1.3672 | 3.6568 | 3.6568 | 2.3792 | 2.3792 | 5.4802 | 4.5541 | 4.5541 | 2.6097 | 2.6097 | H9 | 2.1593 | 3.4120 | 1.0866 | 3.4341 | 3.9204 | 2.1811 | 2.6097 | 4.5541 | 4.3137 | 5.0068 | 2.5417 | H10 | 2.1593 | 3.4120 | 3.4341 | 1.0866 | 2.1811 | 3.9204 | 2.6097 | 4.5541 | 4.3137 | 2.5417 | 5.0068 | H11 | 3.4120 | 2.1593 | 3.9204 | 2.1811 | 1.0866 | 3.4341 | 4.5541 | 2.6097 | 5.0068 | 2.5417 | 4.3137 | H12 | 3.4120 | 2.1593 | 2.1811 | 3.9204 | 3.4341 | 1.0866 | 4.5541 | 2.6097 | 2.5417 | 5.0068 | 4.3137 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 118.552 | C1 | C3 | H9 | 119.977 | |
C1 | C4 | C5 | 118.552 | C1 | C4 | H10 | 119.977 | |
C2 | C5 | C4 | 118.552 | C2 | C5 | H11 | 119.977 | |
C2 | C6 | C3 | 118.552 | C2 | C6 | H12 | 119.977 | |
C3 | C1 | C4 | 122.895 | C3 | C1 | F7 | 118.552 | |
C3 | C6 | H12 | 121.471 | C4 | C1 | F7 | 118.552 | |
C4 | C5 | H11 | 121.471 | C5 | C2 | C6 | 122.895 | |
C5 | C2 | F8 | 118.552 | C5 | C4 | H10 | 121.471 | |
C6 | C2 | F8 | 118.552 | C6 | C3 | H9 | 121.471 |