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 | -1195.688044 |
Energy at 298.15K | -1195.691621 |
HF Energy | -1194.735775 |
Nuclear repulsion energy | 376.412529 |
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 | 3236 | 3015 | 0.00 | |||
2 | Ag | 1452 | 1353 | 0.00 | |||
3 | Ag | 1383 | 1288 | 0.00 | |||
4 | Ag | 1172 | 1092 | 0.00 | |||
5 | Ag | 1117 | 1040 | 0.00 | |||
6 | Ag | 883 | 823 | 0.00 | |||
7 | Ag | 529 | 493 | 0.00 | |||
8 | Ag | 388 | 362 | 0.00 | |||
9 | Ag | 279 | 259 | 0.00 | |||
10 | Au | 3247 | 3025 | 7.81 | |||
11 | Au | 1363 | 1270 | 36.38 | |||
12 | Au | 1300 | 1211 | 30.13 | |||
13 | Au | 1147 | 1068 | 252.02 | |||
14 | Au | 832 | 775 | 182.03 | |||
15 | Au | 414 | 386 | 6.43 | |||
16 | Au | 381 | 355 | 30.45 | |||
17 | Au | 177 | 165 | 1.15 | |||
18 | Au | 79 | 74 | 0.88 |
A | B | C |
---|---|---|
0.13438 | 0.04942 | 0.03733 |
Point Group is Ci
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.761 |
C2 | 0.000 | 0.000 | 0.761 |
H3 | 1.010 | 0.000 | -1.157 |
H4 | -1.010 | 0.000 | 1.157 |
F5 | -0.648 | -1.130 | -1.187 |
F6 | 0.648 | 1.130 | 1.187 |
Cl7 | -0.856 | 1.416 | -1.368 |
Cl8 | 0.856 | -1.416 | 1.368 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5219 | 1.0845 | 2.1675 | 1.3711 | 2.3435 | 1.7626 | 2.6964 | C2 | 1.5219 | 2.1675 | 1.0845 | 2.3435 | 1.3711 | 2.6964 | 1.7626 | H3 | 1.0845 | 2.1675 | 3.0713 | 2.0070 | 2.6272 | 2.3518 | 2.8990 | H4 | 2.1675 | 1.0845 | 3.0713 | 2.6272 | 2.0070 | 2.8990 | 2.3518 | F5 | 1.3711 | 2.3435 | 2.0070 | 2.6272 | 3.5253 | 2.5615 | 2.9785 | F6 | 2.3435 | 1.3711 | 2.6272 | 2.0070 | 3.5253 | 2.9785 | 2.5615 | Cl7 | 1.7626 | 2.6964 | 2.3518 | 2.8990 | 2.5615 | 2.9785 | 4.2939 | Cl8 | 2.6964 | 1.7626 | 2.8990 | 2.3518 | 2.9785 | 2.5615 | 4.2939 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.422 | C1 | C2 | F6 | 108.093 | |
C1 | C2 | Cl8 | 110.142 | C2 | C1 | H3 | 111.422 | |
C2 | C1 | F5 | 108.093 | C2 | C1 | Cl7 | 110.142 | |
H3 | C1 | F5 | 109.079 | H3 | C1 | Cl7 | 109.051 | |
H4 | C2 | F6 | 109.079 | H4 | C2 | Cl8 | 109.051 | |
F5 | C1 | Cl7 | 109.012 | F6 | C2 | Cl8 | 109.012 |