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 | -1149.611520 |
Energy at 298.15K | -1149.615625 |
HF Energy | -1148.558694 |
Nuclear repulsion energy | 446.306635 |
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 | 3256 | 3101 | 0.00 | |||
2 | Ag | 1636 | 1558 | 0.00 | |||
3 | Ag | 1187 | 1131 | 0.00 | |||
4 | Ag | 1134 | 1081 | 0.00 | |||
5 | Ag | 760 | 723 | 0.00 | |||
6 | Ag | 332 | 316 | 0.00 | |||
7 | Au | 943 | 898 | 0.00 | |||
8 | Au | 409 | 389 | 0.00 | |||
9 | B1g | 824 | 785 | 0.00 | |||
10 | B1u | 3240 | 3086 | 0.70 | |||
11 | B1u | 1504 | 1433 | 100.44 | |||
12 | B1u | 1125 | 1072 | 87.53 | |||
13 | B1u | 1019 | 971 | 42.97 | |||
14 | B1u | 564 | 537 | 23.31 | |||
15 | B2g | 914 | 870 | 0.00 | |||
16 | B2g | 605 | 576 | 0.00 | |||
17 | B2g | 296 | 282 | 0.00 | |||
18 | B2u | 3255 | 3100 | 0.70 | |||
19 | B2u | 1480 | 1410 | 0.21 | |||
20 | B2u | 1402 | 1335 | 5.27 | |||
21 | B2u | 1114 | 1061 | 7.07 | |||
22 | B2u | 220 | 210 | 0.83 | |||
23 | B3g | 3242 | 3088 | 0.00 | |||
24 | B3g | 1624 | 1547 | 0.00 | |||
25 | B3g | 1297 | 1235 | 0.00 | |||
26 | B3g | 630 | 600 | 0.00 | |||
27 | B3g | 351 | 334 | 0.00 | |||
28 | B3u | 813 | 774 | 48.85 | |||
29 | B3u | 480 | 457 | 15.39 | |||
30 | B3u | 102 | 97 | 0.36 |
A | B | C |
---|---|---|
0.18650 | 0.02200 | 0.01968 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.396 |
C2 | 0.000 | 0.000 | -1.396 |
C3 | 0.000 | 1.221 | 0.702 |
C4 | 0.000 | -1.221 | 0.702 |
C5 | 0.000 | -1.221 | -0.702 |
C6 | 0.000 | 1.221 | -0.702 |
Cl7 | 0.000 | 0.000 | 3.140 |
Cl8 | 0.000 | 0.000 | -3.140 |
H9 | 0.000 | 2.164 | 1.255 |
H10 | 0.000 | -2.164 | 1.255 |
H11 | 0.000 | -2.164 | -1.255 |
H12 | 0.000 | 2.164 | -1.255 |
C1 | C2 | C3 | C4 | C5 | C6 | Cl7 | Cl8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.7919 | 1.4042 | 1.4042 | 2.4269 | 2.4269 | 1.7441 | 4.5359 | 2.1688 | 2.1688 | 3.4219 | 3.4219 | C2 | 2.7919 | 2.4269 | 2.4269 | 1.4042 | 1.4042 | 4.5359 | 1.7441 | 3.4219 | 3.4219 | 2.1688 | 2.1688 | C3 | 1.4042 | 2.4269 | 2.4411 | 2.8158 | 1.4034 | 2.7268 | 4.0309 | 1.0937 | 3.4296 | 3.9094 | 2.1720 | C4 | 1.4042 | 2.4269 | 2.4411 | 1.4034 | 2.8158 | 2.7268 | 4.0309 | 3.4296 | 1.0937 | 2.1720 | 3.9094 | C5 | 2.4269 | 1.4042 | 2.8158 | 1.4034 | 2.4411 | 4.0309 | 2.7268 | 3.9094 | 2.1720 | 1.0937 | 3.4296 | C6 | 2.4269 | 1.4042 | 1.4034 | 2.8158 | 2.4411 | 4.0309 | 2.7268 | 2.1720 | 3.9094 | 3.4296 | 1.0937 | Cl7 | 1.7441 | 4.5359 | 2.7268 | 2.7268 | 4.0309 | 4.0309 | 6.2800 | 2.8702 | 2.8702 | 4.8986 | 4.8986 | Cl8 | 4.5359 | 1.7441 | 4.0309 | 4.0309 | 2.7268 | 2.7268 | 6.2800 | 4.8986 | 4.8986 | 2.8702 | 2.8702 | H9 | 2.1688 | 3.4219 | 1.0937 | 3.4296 | 3.9094 | 2.1720 | 2.8702 | 4.8986 | 4.3283 | 5.0031 | 2.5093 | H10 | 2.1688 | 3.4219 | 3.4296 | 1.0937 | 2.1720 | 3.9094 | 2.8702 | 4.8986 | 4.3283 | 2.5093 | 5.0031 | H11 | 3.4219 | 2.1688 | 3.9094 | 2.1720 | 1.0937 | 3.4296 | 4.8986 | 2.8702 | 5.0031 | 2.5093 | 4.3283 | H12 | 3.4219 | 2.1688 | 2.1720 | 3.9094 | 3.4296 | 1.0937 | 4.8986 | 2.8702 | 2.5093 | 5.0031 | 4.3283 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 119.631 | C1 | C3 | H9 | 119.999 | |
C1 | C4 | C5 | 119.631 | C1 | C4 | H10 | 119.999 | |
C2 | C5 | C4 | 119.631 | C2 | C5 | H11 | 119.999 | |
C2 | C6 | C3 | 119.631 | C2 | C6 | H12 | 119.999 | |
C3 | C1 | C4 | 120.739 | C3 | C1 | Cl7 | 119.631 | |
C3 | C6 | H12 | 120.370 | C4 | C1 | Cl7 | 119.631 | |
C4 | C5 | H11 | 120.370 | C5 | C2 | C6 | 120.739 | |
C5 | C2 | Cl8 | 119.631 | C5 | C4 | H10 | 120.370 | |
C6 | C2 | Cl8 | 119.631 | C6 | C3 | H9 | 120.370 |