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 | -429.738836 |
Energy at 298.15K | |
HF Energy | -428.448999 |
Nuclear repulsion energy | 337.137070 |
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 | 3217 | 3146 | ||||
2 | Ag | 1631 | 1595 | ||||
3 | Ag | 1249 | 1221 | ||||
4 | Ag | 1138 | 1113 | ||||
5 | Ag | 841 | 822 | ||||
6 | Ag | 441 | 432 | ||||
7 | Au | 910 | 890 | ||||
8 | Au | 414 | 405 | ||||
9 | B1g | 794 | 776 | ||||
10 | B1u | 3201 | 3130 | ||||
11 | B1u | 1508 | 1474 | ||||
12 | B1u | 1191 | 1164 | ||||
13 | B1u | 1000 | 978 | ||||
14 | B1u | 723 | 707 | ||||
15 | B2g | 873 | 853 | ||||
16 | B2g | 619 | 605 | ||||
17 | B2g | 360 | 352 | ||||
18 | B2u | 3216 | 3145 | ||||
19 | B2u | 1413 | 1382 | ||||
20 | B2u | 1324 | 1294 | ||||
21 | B2u | 1082 | 1058 | ||||
22 | B2u | 341 | 333 | ||||
23 | B3g | 3203 | 3132 | ||||
24 | B3g | 1645 | 1608 | ||||
25 | B3g | 1265 | 1237 | ||||
26 | B3g | 626 | 612 | ||||
27 | B3g | 434 | 424 | ||||
28 | B3u | 823 | 805 | ||||
29 | B3u | 490 | 479 | ||||
30 | B3u | 155 | 152 |
A | B | C |
---|---|---|
0.18360 | 0.04642 | 0.03705 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.378 |
C2 | 0.000 | 0.000 | -1.378 |
C3 | 0.000 | 1.232 | 0.706 |
C4 | 0.000 | -1.232 | 0.706 |
C5 | 0.000 | -1.232 | -0.706 |
C6 | 0.000 | 1.232 | -0.706 |
F7 | 0.000 | 0.000 | 2.749 |
F8 | 0.000 | 0.000 | -2.749 |
H9 | 0.000 | 2.167 | 1.276 |
H10 | 0.000 | -2.167 | 1.276 |
H11 | 0.000 | -2.167 | -1.276 |
H12 | 0.000 | 2.167 | -1.276 |
C1 | C2 | C3 | C4 | C5 | C6 | F7 | F8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.7552 | 1.4034 | 1.4034 | 2.4209 | 2.4209 | 1.3710 | 4.1262 | 2.1691 | 2.1691 | 3.4261 | 3.4261 | C2 | 2.7552 | 2.4209 | 2.4209 | 1.4034 | 1.4034 | 4.1262 | 1.3710 | 3.4261 | 3.4261 | 2.1691 | 2.1691 | C3 | 1.4034 | 2.4209 | 2.4646 | 2.8407 | 1.4124 | 2.3854 | 3.6680 | 1.0946 | 3.4465 | 3.9350 | 2.1917 | C4 | 1.4034 | 2.4209 | 2.4646 | 1.4124 | 2.8407 | 2.3854 | 3.6680 | 3.4465 | 1.0946 | 2.1917 | 3.9350 | C5 | 2.4209 | 1.4034 | 2.8407 | 1.4124 | 2.4646 | 3.6680 | 2.3854 | 3.9350 | 2.1917 | 1.0946 | 3.4465 | C6 | 2.4209 | 1.4034 | 1.4124 | 2.8407 | 2.4646 | 3.6680 | 2.3854 | 2.1917 | 3.9350 | 3.4465 | 1.0946 | F7 | 1.3710 | 4.1262 | 2.3854 | 2.3854 | 3.6680 | 3.6680 | 5.4972 | 2.6196 | 2.6196 | 4.5711 | 4.5711 | F8 | 4.1262 | 1.3710 | 3.6680 | 3.6680 | 2.3854 | 2.3854 | 5.4972 | 4.5711 | 4.5711 | 2.6196 | 2.6196 | H9 | 2.1691 | 3.4261 | 1.0946 | 3.4465 | 3.9350 | 2.1917 | 2.6196 | 4.5711 | 4.3335 | 5.0294 | 2.5527 | H10 | 2.1691 | 3.4261 | 3.4465 | 1.0946 | 2.1917 | 3.9350 | 2.6196 | 4.5711 | 4.3335 | 2.5527 | 5.0294 | H11 | 3.4261 | 2.1691 | 3.9350 | 2.1917 | 1.0946 | 3.4465 | 4.5711 | 2.6196 | 5.0294 | 2.5527 | 4.3335 | H12 | 3.4261 | 2.1691 | 2.1917 | 3.9350 | 3.4465 | 1.0946 | 4.5711 | 2.6196 | 2.5527 | 5.0294 | 4.3335 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 118.583 | C1 | C3 | H9 | 120.027 | |
C1 | C4 | C5 | 118.583 | C1 | C4 | H10 | 120.027 | |
C2 | C5 | C4 | 118.583 | C2 | C5 | H11 | 120.027 | |
C2 | C6 | C3 | 118.583 | C2 | C6 | H12 | 120.027 | |
C3 | C1 | C4 | 122.834 | C3 | C1 | F7 | 118.583 | |
C3 | C6 | H12 | 121.390 | C4 | C1 | F7 | 118.583 | |
C4 | C5 | H11 | 121.390 | C5 | C2 | C6 | 122.834 | |
C5 | C2 | F8 | 118.583 | C5 | C4 | H10 | 121.390 | |
C6 | C2 | F8 | 118.583 | C6 | C3 | H9 | 121.390 |