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 | -1151.184289 |
Energy at 298.15K | -1151.188500 |
HF Energy | -1150.656343 |
Nuclear repulsion energy | 450.370179 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | ?a | 3228 | 3228 | 0.00 | |||
2 | ?a | 3227 | 3227 | 0.72 | |||
3 | ?a | 1127 | 1127 | 5.59 | |||
4 | ?a | 1115 | 1115 | 0.00 | |||
5 | ?b | 1620 | 1620 | 0.01 | |||
6 | ?b | 1610 | 1610 | 0.00 | |||
7 | Ag | 1202 | 1202 | 0.00 | |||
8 | Au | 990 | 990 | 0.00 | |||
9 | Au | 421 | 421 | 0.00 | |||
10 | B1g | 840 | 840 | 0.00 | |||
11 | B1u | 3209 | 3209 | 1.15 | |||
12 | B1u | 1512 | 1512 | 97.76 | |||
13 | B1u | 1108 | 1108 | 68.88 | |||
14 | B2g | 968 | 968 | 0.00 | |||
15 | B2g | 699 | 699 | 0.00 | |||
16 | B2u | 1427 | 1427 | 6.30 | |||
17 | B2u | 1335 | 1335 | 0.01 | |||
18 | B3g | 3214 | 3214 | 0.00 | |||
19 | B3g | 1324 | 1324 | 0.00 | |||
20 | B3g | 927 | 927 | 86.39 | |||
21 | B3g | 849 | 849 | 50.30 | |||
22 | B3g | 756 | 756 | 0.01 | |||
23 | B3g | 633 | 633 | 0.00 | |||
24 | B3g | 549 | 549 | 23.55 | |||
25 | B3g | 501 | 501 | 17.29 | |||
26 | B3g | 360 | 360 | 0.00 | |||
27 | B3g | 332 | 332 | 0.00 | |||
28 | B3g | 301 | 301 | 0.00 | |||
29 | B3g | 224 | 224 | 0.80 | |||
30 | B3g | 103 | 103 | 0.44 |
A | B | C |
---|---|---|
0.19066 | 0.02236 | 0.02002 |
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 | 1.207 | 0.694 |
C4 | 0.000 | -1.207 | 0.694 |
C5 | 0.000 | -1.207 | -0.694 |
C6 | 0.000 | 1.207 | -0.694 |
Cl7 | 0.000 | 0.000 | 3.115 |
Cl8 | 0.000 | 0.000 | -3.115 |
H9 | 0.000 | 2.139 | 1.239 |
H10 | 0.000 | -2.139 | 1.239 |
H11 | 0.000 | -2.139 | -1.239 |
H12 | 0.000 | 2.139 | -1.239 |
C1 | C2 | C3 | C4 | C5 | C6 | Cl7 | Cl8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.7609 | 1.3886 | 1.3886 | 2.4006 | 2.4006 | 1.7348 | 4.4957 | 2.1440 | 2.1440 | 3.3821 | 3.3821 | C2 | 2.7609 | 2.4006 | 2.4006 | 1.3886 | 1.3886 | 4.4957 | 1.7348 | 3.3821 | 3.3821 | 2.1440 | 2.1440 | C3 | 1.3886 | 2.4006 | 2.4147 | 2.7856 | 1.3889 | 2.7052 | 3.9965 | 1.0795 | 3.3907 | 3.8651 | 2.1465 | C4 | 1.3886 | 2.4006 | 2.4147 | 1.3889 | 2.7856 | 2.7052 | 3.9965 | 3.3907 | 1.0795 | 2.1465 | 3.8651 | C5 | 2.4006 | 1.3886 | 2.7856 | 1.3889 | 2.4147 | 3.9965 | 2.7052 | 3.8651 | 2.1465 | 1.0795 | 3.3907 | C6 | 2.4006 | 1.3886 | 1.3889 | 2.7856 | 2.4147 | 3.9965 | 2.7052 | 2.1465 | 3.8651 | 3.3907 | 1.0795 | Cl7 | 1.7348 | 4.4957 | 2.7052 | 2.7052 | 3.9965 | 3.9965 | 6.2306 | 2.8454 | 2.8454 | 4.8516 | 4.8516 | Cl8 | 4.4957 | 1.7348 | 3.9965 | 3.9965 | 2.7052 | 2.7052 | 6.2306 | 4.8516 | 4.8516 | 2.8454 | 2.8454 | H9 | 2.1440 | 3.3821 | 1.0795 | 3.3907 | 3.8651 | 2.1465 | 2.8454 | 4.8516 | 4.2786 | 4.9445 | 2.4783 | H10 | 2.1440 | 3.3821 | 3.3907 | 1.0795 | 2.1465 | 3.8651 | 2.8454 | 4.8516 | 4.2786 | 2.4783 | 4.9445 | H11 | 3.3821 | 2.1440 | 3.8651 | 2.1465 | 1.0795 | 3.3907 | 4.8516 | 2.8454 | 4.9445 | 2.4783 | 4.2786 | H12 | 3.3821 | 2.1440 | 2.1465 | 3.8651 | 3.3907 | 1.0795 | 4.8516 | 2.8454 | 2.4783 | 4.9445 | 4.2786 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 119.604 | C1 | C3 | H9 | 120.091 | |
C1 | C4 | C5 | 119.604 | C1 | C4 | H10 | 120.091 | |
C2 | C5 | C4 | 119.604 | C2 | C5 | H11 | 120.091 | |
C2 | C6 | C3 | 119.604 | C2 | C6 | H12 | 120.091 | |
C3 | C1 | C4 | 120.792 | C3 | C1 | Cl7 | 119.604 | |
C3 | C6 | H12 | 120.305 | C4 | C1 | Cl7 | 119.604 | |
C4 | C5 | H11 | 120.305 | C5 | C2 | C6 | 120.792 | |
C5 | C2 | Cl8 | 119.604 | C5 | C4 | H10 | 120.305 | |
C6 | C2 | Cl8 | 119.604 | C6 | C3 | H9 | 120.305 |