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 | -1149.032735 |
Energy at 298.15K | -1149.036709 |
HF Energy | -1148.370686 |
Nuclear repulsion energy | 437.611618 |
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 | 3197 | 3080 | 0.00 | |||
2 | Ag | 1622 | 1563 | 0.00 | |||
3 | Ag | 1230 | 1185 | 0.00 | |||
4 | Ag | 1096 | 1056 | 0.00 | |||
5 | Ag | 739 | 712 | 0.00 | |||
6 | Ag | 314 | 302 | 0.00 | |||
7 | Au | 920 | 887 | 0.00 | |||
8 | Au | 414 | 399 | 0.00 | |||
9 | B1g | 831 | 800 | 0.00 | |||
10 | B1u | 3178 | 3062 | 0.73 | |||
11 | B1u | 1529 | 1473 | 71.43 | |||
12 | B1u | 1112 | 1072 | 67.40 | |||
13 | B1u | 1035 | 997 | 82.45 | |||
14 | B1u | 503 | 485 | 25.47 | |||
15 | B2g | 881 | 849 | 0.00 | |||
16 | B2g | 620 | 598 | 0.00 | |||
17 | B2g | 289 | 279 | 0.00 | |||
18 | B2u | 3194 | 3078 | 5.15 | |||
19 | B2u | 1425 | 1373 | 7.04 | |||
20 | B2u | 1257 | 1212 | 2.36 | |||
21 | B2u | 1141 | 1099 | 2.40 | |||
22 | B2u | 207 | 199 | 1.98 | |||
23 | B3g | 3179 | 3063 | 0.00 | |||
24 | B3g | 1625 | 1566 | 0.00 | |||
25 | B3g | 1349 | 1300 | 0.00 | |||
26 | B3g | 647 | 624 | 0.00 | |||
27 | B3g | 342 | 329 | 0.00 | |||
28 | B3u | 816 | 787 | 68.65 | |||
29 | B3u | 490 | 472 | 19.60 | |||
30 | B3u | 98 | 94 | 1.13 |
A | B | C |
---|---|---|
0.18499 | 0.02088 | 0.01876 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.391 |
C2 | 0.000 | 0.000 | -1.391 |
C3 | 0.000 | 1.226 | 0.706 |
C4 | 0.000 | -1.226 | 0.706 |
C5 | 0.000 | -1.226 | -0.706 |
C6 | 0.000 | 1.226 | -0.706 |
Cl7 | 0.000 | 0.000 | 3.232 |
Cl8 | 0.000 | 0.000 | -3.232 |
H9 | 0.000 | 2.168 | 1.259 |
H10 | 0.000 | -2.168 | 1.259 |
H11 | 0.000 | -2.168 | -1.259 |
H12 | 0.000 | 2.168 | -1.259 |
C1 | C2 | C3 | C4 | C5 | C6 | Cl7 | Cl8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.7830 | 1.4047 | 1.4047 | 2.4301 | 2.4301 | 1.8409 | 4.6238 | 2.1716 | 2.1716 | 3.4236 | 3.4236 | C2 | 2.7830 | 2.4301 | 2.4301 | 1.4047 | 1.4047 | 4.6238 | 1.8409 | 3.4236 | 3.4236 | 2.1716 | 2.1716 | C3 | 1.4047 | 2.4301 | 2.4527 | 2.8305 | 1.4129 | 2.8078 | 4.1253 | 1.0912 | 3.4385 | 3.9217 | 2.1788 | C4 | 1.4047 | 2.4301 | 2.4527 | 1.4129 | 2.8305 | 2.8078 | 4.1253 | 3.4385 | 1.0912 | 2.1788 | 3.9217 | C5 | 2.4301 | 1.4047 | 2.8305 | 1.4129 | 2.4527 | 4.1253 | 2.8078 | 3.9217 | 2.1788 | 1.0912 | 3.4385 | C6 | 2.4301 | 1.4047 | 1.4129 | 2.8305 | 2.4527 | 4.1253 | 2.8078 | 2.1788 | 3.9217 | 3.4385 | 1.0912 | Cl7 | 1.8409 | 4.6238 | 2.8078 | 2.8078 | 4.1253 | 4.1253 | 6.4647 | 2.9315 | 2.9315 | 4.9866 | 4.9866 | Cl8 | 4.6238 | 1.8409 | 4.1253 | 4.1253 | 2.8078 | 2.8078 | 6.4647 | 4.9866 | 4.9866 | 2.9315 | 2.9315 | H9 | 2.1716 | 3.4236 | 1.0912 | 3.4385 | 3.9217 | 2.1788 | 2.9315 | 4.9866 | 4.3351 | 5.0129 | 2.5172 | H10 | 2.1716 | 3.4236 | 3.4385 | 1.0912 | 2.1788 | 3.9217 | 2.9315 | 4.9866 | 4.3351 | 2.5172 | 5.0129 | H11 | 3.4236 | 2.1716 | 3.9217 | 2.1788 | 1.0912 | 3.4385 | 4.9866 | 2.9315 | 5.0129 | 2.5172 | 4.3351 | H12 | 3.4236 | 2.1716 | 2.1788 | 3.9217 | 3.4385 | 1.0912 | 4.9866 | 2.9315 | 2.5172 | 5.0129 | 4.3351 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 119.187 | C1 | C3 | H9 | 120.417 | |
C1 | C4 | C5 | 119.187 | C1 | C4 | H10 | 120.417 | |
C2 | C5 | C4 | 119.187 | C2 | C5 | H11 | 120.417 | |
C2 | C6 | C3 | 119.187 | C2 | C6 | H12 | 120.417 | |
C3 | C1 | C4 | 121.626 | C3 | C1 | Cl7 | 119.187 | |
C3 | C6 | H12 | 120.396 | C4 | C1 | Cl7 | 119.187 | |
C4 | C5 | H11 | 120.396 | C5 | C2 | C6 | 121.626 | |
C5 | C2 | Cl8 | 119.187 | C5 | C4 | H10 | 120.396 | |
C6 | C2 | Cl8 | 119.187 | C6 | C3 | H9 | 120.396 |