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 | -1150.630293 |
Energy at 298.15K | -1150.634427 |
HF Energy | -1150.416964 |
Nuclear repulsion energy | 440.748395 |
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 | 3262 | 3262 | 0.00 | |||
2 | Ag | 1626 | 1626 | 0.00 | |||
3 | Ag | 1236 | 1236 | 0.00 | |||
4 | Ag | 1106 | 1106 | 0.00 | |||
5 | Ag | 747 | 747 | 0.00 | |||
6 | Ag | 320 | 320 | 0.00 | |||
7 | Au | 977 | 977 | 0.00 | |||
8 | Au | 429 | 429 | 0.00 | |||
9 | B1g | 850 | 850 | 0.00 | |||
10 | B1u | 3244 | 3244 | 0.32 | |||
11 | B1u | 1536 | 1536 | 89.31 | |||
12 | B1u | 1115 | 1115 | 81.61 | |||
13 | B1u | 1044 | 1044 | 96.68 | |||
14 | B1u | 512 | 512 | 37.44 | |||
15 | B2g | 955 | 955 | 0.00 | |||
16 | B2g | 695 | 695 | 0.00 | |||
17 | B2g | 295 | 295 | 0.00 | |||
18 | B2u | 3259 | 3259 | 1.96 | |||
19 | B2u | 1437 | 1437 | 7.06 | |||
20 | B2u | 1361 | 1361 | 1.19 | |||
21 | B2u | 1151 | 1151 | 4.12 | |||
22 | B2u | 210 | 210 | 1.96 | |||
23 | B3g | 3245 | 3245 | 0.00 | |||
24 | B3g | 1638 | 1638 | 0.00 | |||
25 | B3g | 1361 | 1361 | 0.00 | |||
26 | B3g | 655 | 655 | 0.00 | |||
27 | B3g | 345 | 345 | 0.00 | |||
28 | B3u | 848 | 848 | 70.89 | |||
29 | B3u | 502 | 502 | 20.40 | |||
30 | B3u | 100 | 100 | 1.19 |
A | B | C |
---|---|---|
0.18696 | 0.02121 | 0.01905 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.380 |
C2 | 0.000 | 0.000 | -1.380 |
C3 | 0.000 | 1.220 | 0.702 |
C4 | 0.000 | -1.220 | 0.702 |
C5 | 0.000 | -1.220 | -0.702 |
C6 | 0.000 | 1.220 | -0.702 |
Cl7 | 0.000 | 0.000 | 3.207 |
Cl8 | 0.000 | 0.000 | -3.207 |
H9 | 0.000 | 2.154 | 1.250 |
H10 | 0.000 | -2.154 | 1.250 |
H11 | 0.000 | -2.154 | -1.250 |
H12 | 0.000 | 2.154 | -1.250 |
C1 | C2 | C3 | C4 | C5 | C6 | Cl7 | Cl8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.7607 | 1.3962 | 1.3962 | 2.4133 | 2.4133 | 1.8265 | 4.5872 | 2.1581 | 2.1581 | 3.3999 | 3.3999 | C2 | 2.7607 | 2.4133 | 2.4133 | 1.3962 | 1.3962 | 4.5872 | 1.8265 | 3.3999 | 3.3999 | 2.1581 | 2.1581 | C3 | 1.3962 | 2.4133 | 2.4403 | 2.8150 | 1.4035 | 2.7865 | 4.0946 | 1.0831 | 3.4186 | 3.8981 | 2.1637 | C4 | 1.3962 | 2.4133 | 2.4403 | 1.4035 | 2.8150 | 2.7865 | 4.0946 | 3.4186 | 1.0831 | 2.1637 | 3.8981 | C5 | 2.4133 | 1.3962 | 2.8150 | 1.4035 | 2.4403 | 4.0946 | 2.7865 | 3.8981 | 2.1637 | 1.0831 | 3.4186 | C6 | 2.4133 | 1.3962 | 1.4035 | 2.8150 | 2.4403 | 4.0946 | 2.7865 | 2.1637 | 3.8981 | 3.4186 | 1.0831 | Cl7 | 1.8265 | 4.5872 | 2.7865 | 2.7865 | 4.0946 | 4.0946 | 6.4138 | 2.9103 | 2.9103 | 4.9502 | 4.9502 | Cl8 | 4.5872 | 1.8265 | 4.0946 | 4.0946 | 2.7865 | 2.7865 | 6.4138 | 4.9502 | 4.9502 | 2.9103 | 2.9103 | H9 | 2.1581 | 3.3999 | 1.0831 | 3.4186 | 3.8981 | 2.1637 | 2.9103 | 4.9502 | 4.3084 | 4.9812 | 2.5001 | H10 | 2.1581 | 3.3999 | 3.4186 | 1.0831 | 2.1637 | 3.8981 | 2.9103 | 4.9502 | 4.3084 | 2.5001 | 4.9812 | H11 | 3.3999 | 2.1581 | 3.8981 | 2.1637 | 1.0831 | 3.4186 | 4.9502 | 2.9103 | 4.9812 | 2.5001 | 4.3084 | H12 | 3.3999 | 2.1581 | 2.1637 | 3.8981 | 3.4186 | 1.0831 | 4.9502 | 2.9103 | 2.5001 | 4.9812 | 4.3084 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 119.083 | C1 | C3 | H9 | 120.504 | |
C1 | C4 | C5 | 119.083 | C1 | C4 | H10 | 120.504 | |
C2 | C5 | C4 | 119.083 | C2 | C5 | H11 | 120.504 | |
C2 | C6 | C3 | 119.083 | C2 | C6 | H12 | 120.504 | |
C3 | C1 | C4 | 121.834 | C3 | C1 | Cl7 | 119.083 | |
C3 | C6 | H12 | 120.413 | C4 | C1 | Cl7 | 119.083 | |
C4 | C5 | H11 | 120.413 | C5 | C2 | C6 | 121.834 | |
C5 | C2 | Cl8 | 119.083 | C5 | C4 | H10 | 120.413 | |
C6 | C2 | Cl8 | 119.083 | C6 | C3 | H9 | 120.413 |