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 | -1150.985432 |
Energy at 298.15K | -1150.989651 |
HF Energy | -1150.545573 |
Nuclear repulsion energy | 449.679149 |
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 | 3249 | 3249 | 0.00 | |||
2 | Ag | 1622 | 1622 | 0.00 | |||
3 | Ag | 1203 | 1203 | 0.00 | |||
4 | Ag | 1121 | 1121 | 0.00 | |||
5 | Ag | 759 | 759 | 0.00 | |||
6 | Ag | 332 | 332 | 0.00 | |||
7 | Au | 955 | 955 | 0.00 | |||
8 | Au | 422 | 422 | 0.00 | |||
9 | B1g | 843 | 843 | 0.00 | |||
10 | B1u | 3234 | 3234 | 0.81 | |||
11 | B1u | 1511 | 1511 | 102.01 | |||
12 | B1u | 1116 | 1116 | 99.32 | |||
13 | B1u | 1024 | 1024 | 52.77 | |||
14 | B1u | 556 | 556 | 30.56 | |||
15 | B2g | 964 | 964 | 0.00 | |||
16 | B2g | 716 | 716 | 0.00 | |||
17 | B2g | 301 | 301 | 0.00 | |||
18 | B2u | 3248 | 3248 | 0.59 | |||
19 | B2u | 1424 | 1424 | 7.24 | |||
20 | B2u | 1348 | 1348 | 0.03 | |||
21 | B2u | 1128 | 1128 | 4.95 | |||
22 | B2u | 222 | 222 | 1.16 | |||
23 | B3g | 3235 | 3235 | 0.00 | |||
24 | B3g | 1621 | 1621 | 0.00 | |||
25 | B3g | 1318 | 1318 | 0.00 | |||
26 | B3g | 636 | 636 | 0.00 | |||
27 | B3g | 356 | 356 | 0.00 | |||
28 | B3u | 846 | 846 | 44.77 | |||
29 | B3u | 503 | 503 | 10.90 | |||
30 | B3u | 104 | 104 | 0.72 |
A | B | C |
---|---|---|
0.18966 | 0.02232 | 0.01997 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.379 |
C2 | 0.000 | 0.000 | -1.379 |
C3 | 0.000 | 1.211 | 0.695 |
C4 | 0.000 | -1.211 | 0.695 |
C5 | 0.000 | -1.211 | -0.695 |
C6 | 0.000 | 1.211 | -0.695 |
Cl7 | 0.000 | 0.000 | 3.119 |
Cl8 | 0.000 | 0.000 | -3.119 |
H9 | 0.000 | 2.143 | 1.244 |
H10 | 0.000 | -2.143 | 1.244 |
H11 | 0.000 | -2.143 | -1.244 |
H12 | 0.000 | 2.143 | -1.244 |
C1 | C2 | C3 | C4 | C5 | C6 | Cl7 | Cl8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.7573 | 1.3904 | 1.3904 | 2.4016 | 2.4016 | 1.7402 | 4.4975 | 2.1468 | 2.1468 | 3.3866 | 3.3866 | C2 | 2.7573 | 2.4016 | 2.4016 | 1.3904 | 1.3904 | 4.4975 | 1.7402 | 3.3866 | 3.3866 | 2.1468 | 2.1468 | C3 | 1.3904 | 2.4016 | 2.4217 | 2.7926 | 1.3906 | 2.7092 | 4.0017 | 1.0813 | 3.3980 | 3.8738 | 2.1515 | C4 | 1.3904 | 2.4016 | 2.4217 | 1.3906 | 2.7926 | 2.7092 | 4.0017 | 3.3980 | 1.0813 | 2.1515 | 3.8738 | C5 | 2.4016 | 1.3904 | 2.7926 | 1.3906 | 2.4217 | 4.0017 | 2.7092 | 3.8738 | 2.1515 | 1.0813 | 3.3980 | C6 | 2.4016 | 1.3904 | 1.3906 | 2.7926 | 2.4217 | 4.0017 | 2.7092 | 2.1515 | 3.8738 | 3.3980 | 1.0813 | Cl7 | 1.7402 | 4.4975 | 2.7092 | 2.7092 | 4.0017 | 4.0017 | 6.2377 | 2.8471 | 2.8471 | 4.8605 | 4.8605 | Cl8 | 4.4975 | 1.7402 | 4.0017 | 4.0017 | 2.7092 | 2.7092 | 6.2377 | 4.8605 | 4.8605 | 2.8471 | 2.8471 | H9 | 2.1468 | 3.3866 | 1.0813 | 3.3980 | 3.8738 | 2.1515 | 2.8471 | 4.8605 | 4.2852 | 4.9550 | 2.4879 | H10 | 2.1468 | 3.3866 | 3.3980 | 1.0813 | 2.1515 | 3.8738 | 2.8471 | 4.8605 | 4.2852 | 2.4879 | 4.9550 | H11 | 3.3866 | 2.1468 | 3.8738 | 2.1515 | 1.0813 | 3.3980 | 4.8605 | 2.8471 | 4.9550 | 2.4879 | 4.2852 | H12 | 3.3866 | 2.1468 | 2.1515 | 3.8738 | 3.3980 | 1.0813 | 4.8605 | 2.8471 | 2.4879 | 4.9550 | 4.2852 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 119.439 | C1 | C3 | H9 | 120.070 | |
C1 | C4 | C5 | 119.439 | C1 | C4 | H10 | 120.070 | |
C2 | C5 | C4 | 119.439 | C2 | C5 | H11 | 120.070 | |
C2 | C6 | C3 | 119.439 | C2 | C6 | H12 | 120.070 | |
C3 | C1 | C4 | 121.123 | C3 | C1 | Cl7 | 119.439 | |
C3 | C6 | H12 | 120.491 | C4 | C1 | Cl7 | 119.439 | |
C4 | C5 | H11 | 120.491 | C5 | C2 | C6 | 121.123 | |
C5 | C2 | Cl8 | 119.439 | C5 | C4 | H10 | 120.491 | |
C6 | C2 | Cl8 | 119.439 | C6 | C3 | H9 | 120.491 |