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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -1149.802197 |
Energy at 298.15K | |
HF Energy | -1148.612514 |
Nuclear repulsion energy | 447.121404 |
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 | 3230 | 3108 | ||||
2 | Ag | 1622 | 1561 | ||||
3 | Ag | 1200 | 1155 | ||||
4 | Ag | 1110 | 1068 | ||||
5 | Ag | 754 | 726 | ||||
6 | Ag | 327 | 315 | ||||
7 | Au | 662 | 637 | ||||
8 | Au | 94i | 90i | ||||
9 | B1g | 722 | 695 | ||||
10 | B1u | 3213 | 3093 | ||||
11 | B1u | 1514 | 1457 | ||||
12 | B1u | 1112 | 1071 | ||||
13 | B1u | 1006 | 968 | ||||
14 | B1u | 546 | 526 | ||||
15 | B2g | 749 | 721 | ||||
16 | B2g | 224 | 216 | ||||
17 | B2g | 1460i | 1405i | ||||
18 | B2u | 3228 | 3107 | ||||
19 | B2u | 1419 | 1366 | ||||
20 | B2u | 1284 | 1236 | ||||
21 | B2u | 1123 | 1080 | ||||
22 | B2u | 217 | 209 | ||||
23 | B3g | 3214 | 3094 | ||||
24 | B3g | 1612 | 1551 | ||||
25 | B3g | 1317 | 1268 | ||||
26 | B3g | 632 | 609 | ||||
27 | B3g | 346 | 333 | ||||
28 | B3u | 663 | 638 | ||||
29 | B3u | 240 | 231 | ||||
30 | B3u | 153 | 147 |
A | B | C |
---|---|---|
0.18862 | 0.02201 | 0.01971 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.385 |
C2 | 0.000 | 0.000 | -1.385 |
C3 | 0.000 | 1.214 | 0.698 |
C4 | 0.000 | -1.214 | 0.698 |
C5 | 0.000 | -1.214 | -0.698 |
C6 | 0.000 | 1.214 | -0.698 |
Cl7 | 0.000 | 0.000 | 3.142 |
Cl8 | 0.000 | 0.000 | -3.142 |
H9 | 0.000 | 2.149 | 1.246 |
H10 | 0.000 | -2.149 | 1.246 |
H11 | 0.000 | -2.149 | -1.246 |
H12 | 0.000 | 2.149 | -1.246 |
C1 | C2 | C3 | C4 | C5 | C6 | Cl7 | Cl8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.7703 | 1.3949 | 1.3949 | 2.4115 | 2.4115 | 1.7564 | 4.5268 | 2.1533 | 2.1533 | 3.3974 | 3.3974 | C2 | 2.7703 | 2.4115 | 2.4115 | 1.3949 | 1.3949 | 4.5268 | 1.7564 | 3.3974 | 3.3974 | 2.1533 | 2.1533 | C3 | 1.3949 | 2.4115 | 2.4283 | 2.8013 | 1.3968 | 2.7282 | 4.0274 | 1.0835 | 3.4073 | 3.8848 | 2.1577 | C4 | 1.3949 | 2.4115 | 2.4283 | 1.3968 | 2.8013 | 2.7282 | 4.0274 | 3.4073 | 1.0835 | 2.1577 | 3.8848 | C5 | 2.4115 | 1.3949 | 2.8013 | 1.3968 | 2.4283 | 4.0274 | 2.7282 | 3.8848 | 2.1577 | 1.0835 | 3.4073 | C6 | 2.4115 | 1.3949 | 1.3968 | 2.8013 | 2.4283 | 4.0274 | 2.7282 | 2.1577 | 3.8848 | 3.4073 | 1.0835 | Cl7 | 1.7564 | 4.5268 | 2.7282 | 2.7282 | 4.0274 | 4.0274 | 6.2832 | 2.8652 | 2.8652 | 4.8858 | 4.8858 | Cl8 | 4.5268 | 1.7564 | 4.0274 | 4.0274 | 2.7282 | 2.7282 | 6.2832 | 4.8858 | 4.8858 | 2.8652 | 2.8652 | H9 | 2.1533 | 3.3974 | 1.0835 | 3.4073 | 3.8848 | 2.1577 | 2.8652 | 4.8858 | 4.2976 | 4.9682 | 2.4927 | H10 | 2.1533 | 3.3974 | 3.4073 | 1.0835 | 2.1577 | 3.8848 | 2.8652 | 4.8858 | 4.2976 | 2.4927 | 4.9682 | H11 | 3.3974 | 2.1533 | 3.8848 | 2.1577 | 1.0835 | 3.4073 | 4.8858 | 2.8652 | 4.9682 | 2.4927 | 4.2976 | H12 | 3.3974 | 2.1533 | 2.1577 | 3.8848 | 3.4073 | 1.0835 | 4.8858 | 2.8652 | 2.4927 | 4.9682 | 4.2976 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 119.494 | C1 | C3 | H9 | 120.127 | |
C1 | C4 | C5 | 119.494 | C1 | C4 | H10 | 120.127 | |
C2 | C5 | C4 | 119.494 | C2 | C5 | H11 | 120.127 | |
C2 | C6 | C3 | 119.494 | C2 | C6 | H12 | 120.127 | |
C3 | C1 | C4 | 121.012 | C3 | C1 | Cl7 | 119.494 | |
C3 | C6 | H12 | 120.379 | C4 | C1 | Cl7 | 119.494 | |
C4 | C5 | H11 | 120.379 | C5 | C2 | C6 | 121.012 | |
C5 | C2 | Cl8 | 119.494 | C5 | C4 | H10 | 120.379 | |
C6 | C2 | Cl8 | 119.494 | C6 | C3 | H9 | 120.379 |