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 | -1195.723878 |
Energy at 298.15K | -1195.727420 |
HF Energy | -1194.778409 |
Nuclear repulsion energy | 374.957826 |
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 | 3182 | 3016 | 0.00 | |||
2 | Ag | 1438 | 1363 | 0.00 | |||
3 | Ag | 1335 | 1266 | 0.00 | |||
4 | Ag | 1178 | 1117 | 0.00 | |||
5 | Ag | 1121 | 1062 | 0.00 | |||
6 | Ag | 855 | 811 | 0.00 | |||
7 | Ag | 528 | 500 | 0.00 | |||
8 | Ag | 384 | 364 | 0.00 | |||
9 | Ag | 276 | 262 | 0.00 | |||
10 | Au | 3192 | 3025 | 15.04 | |||
11 | Au | 1348 | 1278 | 32.04 | |||
12 | Au | 1250 | 1185 | 42.14 | |||
13 | Au | 1180 | 1119 | 259.13 | |||
14 | Au | 805 | 763 | 186.93 | |||
15 | Au | 411 | 389 | 3.67 | |||
16 | Au | 373 | 353 | 29.40 | |||
17 | Au | 175 | 166 | 1.35 | |||
18 | Au | 75 | 71 | 0.76 |
A | B | C |
---|---|---|
0.13413 | 0.04884 | 0.03698 |
Point Group is Ci
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.765 |
C2 | 0.000 | 0.000 | 0.765 |
H3 | 1.027 | 0.000 | -1.156 |
H4 | -1.027 | 0.000 | 1.156 |
F5 | -0.668 | -1.094 | -1.207 |
F6 | 0.668 | 1.094 | 1.207 |
Cl7 | -0.818 | 1.470 | -1.356 |
Cl8 | 0.818 | -1.470 | 1.356 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5301 | 1.0989 | 2.1785 | 1.3562 | 2.3524 | 1.7833 | 2.7076 | C2 | 1.5301 | 2.1785 | 1.0989 | 2.3524 | 1.3562 | 2.7076 | 1.7833 | H3 | 1.0989 | 2.1785 | 3.0929 | 2.0180 | 2.6292 | 2.3676 | 2.9186 | H4 | 2.1785 | 1.0989 | 3.0929 | 2.6292 | 2.0180 | 2.9186 | 2.3676 | F5 | 1.3562 | 2.3524 | 2.0180 | 2.6292 | 3.5220 | 2.5732 | 2.9870 | F6 | 2.3524 | 1.3562 | 2.6292 | 2.0180 | 3.5220 | 2.9870 | 2.5732 | Cl7 | 1.7833 | 2.7076 | 2.3676 | 2.9186 | 2.5732 | 2.9870 | 4.3222 | Cl8 | 2.7076 | 1.7833 | 2.9186 | 2.3676 | 2.9870 | 2.5732 | 4.3222 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 110.849 | C1 | C2 | F6 | 109.032 | |
C1 | C2 | Cl8 | 109.369 | C2 | C1 | H3 | 110.849 | |
C2 | C1 | F5 | 109.032 | C2 | C1 | Cl7 | 109.369 | |
H3 | C1 | F5 | 110.128 | H3 | C1 | Cl7 | 108.099 | |
H4 | C2 | F6 | 110.128 | H4 | C2 | Cl8 | 108.099 | |
F5 | C1 | Cl7 | 109.340 | F6 | C2 | Cl8 | 109.340 |