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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1195.055191 |
Energy at 298.15K | -1195.048485 |
HF Energy | -1193.511678 |
Nuclear repulsion energy | 355.826224 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1989 | 1989 | 275.69 | |||
2 | A1 | 1144 | 1144 | 246.03 | |||
3 | A1 | 690 | 690 | 4.79 | |||
4 | A1 | 473 | 473 | 0.60 | |||
5 | A1 | 279 | 279 | 0.05 | |||
6 | A2 | 176 | 176 | 0.00 | |||
7 | B1 | 732 | 732 | 21.17 | |||
8 | B1 | 369 | 369 | 0.33 | |||
9 | B2 | 1502 | 1502 | 162.45 | |||
10 | B2 | 1090 | 1090 | 128.64 | |||
11 | B2 | 503 | 503 | 0.73 | |||
12 | B2 | 205 | 205 | 3.25 |
A | B | C |
---|---|---|
0.08550 | 0.07303 | 0.03939 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.089 |
C2 | 0.000 | 0.000 | -0.224 |
F3 | 0.000 | 1.064 | 1.818 |
F4 | 0.000 | -1.064 | 1.818 |
Cl5 | 0.000 | 1.470 | -1.115 |
Cl6 | 0.000 | -1.470 | -1.115 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3123 | 1.2903 | 1.2903 | 2.6493 | 2.6493 | C2 | 1.3123 | 2.3024 | 2.3024 | 1.7194 | 1.7194 | F3 | 1.2903 | 2.3024 | 2.1290 | 2.9610 | 3.8766 | F4 | 1.2903 | 2.3024 | 2.1290 | 3.8766 | 2.9610 | Cl5 | 2.6493 | 1.7194 | 2.9610 | 3.8766 | 2.9404 | Cl6 | 2.6493 | 1.7194 | 3.8766 | 2.9610 | 2.9404 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 121.233 | C1 | C2 | Cl6 | 121.233 | |
C2 | C1 | F3 | 124.413 | C2 | C1 | F4 | 124.413 | |
F3 | C1 | F4 | 111.175 | Cl5 | C2 | Cl6 | 117.534 |