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 | CI | 1AG |
hartrees | |
---|---|
Energy at 0K | -1195.104700 |
Energy at 298.15K | -1195.107972 |
HF Energy | -1194.577239 |
Nuclear repulsion energy | 363.088234 |
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 | 3219 | 3059 | 0.00 | |||
2 | Ag | 1424 | 1353 | 0.00 | |||
3 | Ag | 1340 | 1273 | 0.00 | |||
4 | Ag | 1153 | 1096 | 0.00 | |||
5 | Ag | 1033 | 981 | 0.00 | |||
6 | Ag | 785 | 746 | 0.00 | |||
7 | Ag | 491 | 467 | 0.00 | |||
8 | Ag | 349 | 331 | 0.00 | |||
9 | Ag | 258 | 246 | 0.00 | |||
10 | Au | 3231 | 3070 | 3.11 | |||
11 | Au | 1326 | 1260 | 20.64 | |||
12 | Au | 1276 | 1213 | 33.13 | |||
13 | Au | 1059 | 1006 | 162.21 | |||
14 | Au | 721 | 685 | 179.76 | |||
15 | Au | 369 | 351 | 8.65 | |||
16 | Au | 353 | 335 | 39.16 | |||
17 | Au | 166 | 157 | 2.44 | |||
18 | Au | 74 | 70 | 1.11 |
A | B | C |
---|---|---|
0.12669 | 0.04568 | 0.03466 |
Point Group is Ci
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.759 |
C2 | 0.000 | 0.000 | 0.759 |
H3 | 1.000 | 0.000 | -1.190 |
H4 | -1.000 | 0.000 | 1.190 |
F5 | -0.718 | -1.150 | -1.203 |
F6 | 0.718 | 1.150 | 1.203 |
Cl7 | -0.888 | 1.512 | -1.394 |
Cl8 | 0.888 | -1.512 | 1.394 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5186 | 1.0887 | 2.1910 | 1.4260 | 2.3849 | 1.8642 | 2.7763 | C2 | 1.5186 | 2.1910 | 1.0887 | 2.3849 | 1.4260 | 2.7763 | 1.8642 | H3 | 1.0887 | 2.1910 | 3.1089 | 2.0666 | 2.6702 | 2.4267 | 2.9957 | H4 | 2.1910 | 1.0887 | 3.1089 | 2.6702 | 2.0666 | 2.9957 | 2.4267 | F5 | 1.4260 | 2.3849 | 2.0666 | 2.6702 | 3.6244 | 2.6735 | 3.0742 | F6 | 2.3849 | 1.4260 | 2.6702 | 2.0666 | 3.6244 | 3.0742 | 2.6735 | Cl7 | 1.8642 | 2.7763 | 2.4267 | 2.9957 | 2.6735 | 3.0742 | 4.4789 | Cl8 | 2.7763 | 1.8642 | 2.9957 | 2.4267 | 3.0742 | 2.6735 | 4.4789 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 113.324 | C1 | C2 | F6 | 108.134 | |
C1 | C2 | Cl8 | 109.890 | C2 | C1 | H3 | 113.324 | |
C2 | C1 | F5 | 108.134 | C2 | C1 | Cl7 | 109.890 | |
H3 | C1 | F5 | 109.806 | H3 | C1 | Cl7 | 107.612 | |
H4 | C2 | F6 | 109.806 | H4 | C2 | Cl8 | 107.612 | |
F5 | C1 | Cl7 | 107.951 | F6 | C2 | Cl8 | 107.951 |