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 | -1149.602428 |
Energy at 298.15K | -1149.606519 |
HF Energy | -1148.508053 |
Nuclear repulsion energy | 448.288141 |
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 | 3287 | 3094 | 0.00 | |||
2 | Ag | 1685 | 1586 | 0.00 | |||
3 | Ag | 1228 | 1156 | 0.00 | |||
4 | Ag | 1146 | 1079 | 0.00 | |||
5 | Ag | 774 | 728 | 0.00 | |||
6 | Ag | 335 | 315 | 0.00 | |||
7 | Au | 939 | 884 | 0.00 | |||
8 | Au | 410 | 386 | 0.00 | |||
9 | B1g | 836 | 787 | 0.00 | |||
10 | B1u | 3271 | 3079 | 2.33 | |||
11 | B1u | 1558 | 1467 | 90.23 | |||
12 | B1u | 1149 | 1082 | 89.87 | |||
13 | B1u | 1036 | 975 | 48.44 | |||
14 | B1u | 563 | 530 | 23.21 | |||
15 | B2g | 901 | 848 | 0.00 | |||
16 | B2g | 553 | 521 | 0.00 | |||
17 | B2g | 298 | 280 | 0.00 | |||
18 | B2u | 3285 | 3093 | 4.62 | |||
19 | B2u | 1460 | 1375 | 6.03 | |||
20 | B2u | 1278 | 1203 | 0.11 | |||
21 | B2u | 1150 | 1082 | 3.00 | |||
22 | B2u | 223 | 210 | 1.05 | |||
23 | B3g | 3272 | 3080 | 0.00 | |||
24 | B3g | 1665 | 1568 | 0.00 | |||
25 | B3g | 1345 | 1266 | 0.00 | |||
26 | B3g | 646 | 608 | 0.00 | |||
27 | B3g | 360 | 339 | 0.00 | |||
28 | B3u | 815 | 767 | 54.44 | |||
29 | B3u | 483 | 455 | 11.52 | |||
30 | B3u | 103 | 97 | 0.60 |
A | B | C |
---|---|---|
0.18906 | 0.02215 | 0.01982 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.386 |
C2 | 0.000 | 0.000 | -1.386 |
C3 | 0.000 | 1.213 | 0.698 |
C4 | 0.000 | -1.213 | 0.698 |
C5 | 0.000 | -1.213 | -0.698 |
C6 | 0.000 | 1.213 | -0.698 |
Cl7 | 0.000 | 0.000 | 3.131 |
Cl8 | 0.000 | 0.000 | -3.131 |
H9 | 0.000 | 2.146 | 1.243 |
H10 | 0.000 | -2.146 | 1.243 |
H11 | 0.000 | -2.146 | -1.243 |
H12 | 0.000 | 2.146 | -1.243 |
C1 | C2 | C3 | C4 | C5 | C6 | Cl7 | Cl8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.7726 | 1.3947 | 1.3947 | 2.4110 | 2.4110 | 1.7445 | 4.5171 | 2.1508 | 2.1508 | 3.3941 | 3.3941 | C2 | 2.7726 | 2.4110 | 2.4110 | 1.3947 | 1.3947 | 4.5171 | 1.7445 | 3.3941 | 3.3941 | 2.1508 | 2.1508 | C3 | 1.3947 | 2.4110 | 2.4256 | 2.7981 | 1.3950 | 2.7188 | 4.0158 | 1.0811 | 3.4028 | 3.8792 | 2.1535 | C4 | 1.3947 | 2.4110 | 2.4256 | 1.3950 | 2.7981 | 2.7188 | 4.0158 | 3.4028 | 1.0811 | 2.1535 | 3.8792 | C5 | 2.4110 | 1.3947 | 2.7981 | 1.3950 | 2.4256 | 4.0158 | 2.7188 | 3.8792 | 2.1535 | 1.0811 | 3.4028 | C6 | 2.4110 | 1.3947 | 1.3950 | 2.7981 | 2.4256 | 4.0158 | 2.7188 | 2.1535 | 3.8792 | 3.4028 | 1.0811 | Cl7 | 1.7445 | 4.5171 | 2.7188 | 2.7188 | 4.0158 | 4.0158 | 6.2616 | 2.8580 | 2.8580 | 4.8721 | 4.8721 | Cl8 | 4.5171 | 1.7445 | 4.0158 | 4.0158 | 2.7188 | 2.7188 | 6.2616 | 4.8721 | 4.8721 | 2.8580 | 2.8580 | H9 | 2.1508 | 3.3941 | 1.0811 | 3.4028 | 3.8792 | 2.1535 | 2.8580 | 4.8721 | 4.2920 | 4.9603 | 2.4865 | H10 | 2.1508 | 3.3941 | 3.4028 | 1.0811 | 2.1535 | 3.8792 | 2.8580 | 4.8721 | 4.2920 | 2.4865 | 4.9603 | H11 | 3.3941 | 2.1508 | 3.8792 | 2.1535 | 1.0811 | 3.4028 | 4.8721 | 2.8580 | 4.9603 | 2.4865 | 4.2920 | H12 | 3.3941 | 2.1508 | 2.1535 | 3.8792 | 3.4028 | 1.0811 | 4.8721 | 2.8580 | 2.4865 | 4.9603 | 4.2920 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 119.593 | C1 | C3 | H9 | 120.088 | |
C1 | C4 | C5 | 119.593 | C1 | C4 | H10 | 120.088 | |
C2 | C5 | C4 | 119.593 | C2 | C5 | H11 | 120.088 | |
C2 | C6 | C3 | 119.593 | C2 | C6 | H12 | 120.088 | |
C3 | C1 | C4 | 120.814 | C3 | C1 | Cl7 | 119.593 | |
C3 | C6 | H12 | 120.319 | C4 | C1 | Cl7 | 119.593 | |
C4 | C5 | H11 | 120.319 | C5 | C2 | C6 | 120.814 | |
C5 | C2 | Cl8 | 119.593 | C5 | C4 | H10 | 120.319 | |
C6 | C2 | Cl8 | 119.593 | C6 | C3 | H9 | 120.319 |