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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -737.110895 |
Energy at 298.15K | -737.104718 |
HF Energy | -735.843882 |
Nuclear repulsion energy | 247.704495 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3324 | 3132 | 8.93 | |||
2 | A' | 3243 | 3056 | 4.80 | |||
3 | A' | 1624 | 1530 | 0.21 | |||
4 | A' | 1583 | 1491 | 33.03 | |||
5 | A' | 1378 | 1299 | 165.37 | |||
6 | A' | 1259 | 1186 | 202.59 | |||
7 | A' | 1011 | 953 | 132.22 | |||
8 | A' | 740 | 697 | 61.58 | |||
9 | A' | 584 | 550 | 20.59 | |||
10 | A' | 472 | 445 | 0.60 | |||
11 | A' | 328 | 310 | 0.99 | |||
12 | A" | 3341 | 3148 | 7.69 | |||
13 | A" | 1625 | 1531 | 0.76 | |||
14 | A" | 1383 | 1303 | 200.83 | |||
15 | A" | 1101 | 1037 | 43.99 | |||
16 | A" | 463 | 436 | 0.14 | |||
17 | A" | 365 | 344 | 0.68 | |||
18 | A" | 273 | 257 | 0.01 |
A | B | C |
---|---|---|
0.17421 | 0.10736 | 0.10525 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.339 | 0.006 | 0.000 |
C2 | -0.812 | 1.428 | 0.000 |
Cl3 | 1.430 | -0.129 | 0.000 |
F4 | -0.812 | -0.651 | 1.091 |
F5 | -0.812 | -0.651 | -1.091 |
H6 | -1.903 | 1.416 | 0.000 |
H7 | -0.450 | 1.940 | 0.892 |
H8 | -0.450 | 1.940 | -0.892 |
C1 | C2 | Cl3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4990 | 1.7749 | 1.3578 | 1.3578 | 2.1057 | 2.1329 | 2.1329 | C2 | 1.4990 | 2.7295 | 2.3478 | 2.3478 | 1.0916 | 1.0895 | 1.0895 | Cl3 | 1.7749 | 2.7295 | 2.5473 | 2.5473 | 3.6739 | 2.9346 | 2.9346 | F4 | 1.3578 | 2.3478 | 2.5473 | 2.1816 | 2.5792 | 2.6234 | 3.2821 | F5 | 1.3578 | 2.3478 | 2.5473 | 2.1816 | 2.5792 | 3.2821 | 2.6234 | H6 | 2.1057 | 1.0916 | 3.6739 | 2.5792 | 2.5792 | 1.7831 | 1.7831 | H7 | 2.1329 | 1.0895 | 2.9346 | 2.6234 | 3.2821 | 1.7831 | 1.7830 | H8 | 2.1329 | 1.0895 | 2.9346 | 3.2821 | 2.6234 | 1.7831 | 1.7830 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 107.924 | C1 | C2 | H7 | 110.047 | |
C1 | C2 | H8 | 110.047 | C2 | C1 | Cl3 | 112.579 | |
C2 | C1 | F4 | 110.630 | C2 | C1 | F5 | 110.630 | |
Cl3 | C1 | F4 | 107.875 | Cl3 | C1 | F5 | 107.875 | |
F4 | C1 | F5 | 107.035 | H6 | C2 | H7 | 109.525 | |
H6 | C2 | H8 | 109.525 | H7 | C2 | H8 | 109.744 |