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 | -636.792204 |
Energy at 298.15K | -636.794329 |
HF Energy | -635.874901 |
Nuclear repulsion energy | 141.051141 |
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' | 3273 | 3085 | 0.75 | |||
2 | A' | 3266 | 3078 | 15.03 | |||
3 | A' | 1706 | 1609 | 27.64 | |||
4 | A' | 1336 | 1259 | 0.52 | |||
5 | A' | 1250 | 1179 | 3.03 | |||
6 | A' | 1167 | 1100 | 181.99 | |||
7 | A' | 919 | 867 | 45.57 | |||
8 | A' | 462 | 436 | 1.88 | |||
9 | A' | 275 | 260 | 5.71 | |||
10 | A" | 937 | 883 | 56.49 | |||
11 | A" | 833 | 786 | 7.17 | |||
12 | A" | 280 | 264 | 1.09 |
A | B | C |
---|---|---|
1.82561 | 0.08315 | 0.07953 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.477 | 0.000 |
C2 | 1.008 | -0.383 | 0.000 |
Cl3 | -1.620 | -0.065 | 0.000 |
F4 | 2.270 | 0.050 | 0.000 |
H5 | 0.153 | 1.544 | 0.000 |
H6 | 0.914 | -1.458 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3250 | 1.7084 | 2.3098 | 1.0779 | 2.1401 | C2 | 1.3250 | 2.6471 | 1.3347 | 2.1085 | 1.0785 | Cl3 | 1.7084 | 2.6471 | 3.8919 | 2.3942 | 2.8922 | F4 | 2.3098 | 1.3347 | 3.8919 | 2.5911 | 2.0278 | H5 | 1.0779 | 2.1085 | 2.3942 | 2.5911 | 3.0970 | H6 | 2.1401 | 1.0785 | 2.8922 | 2.0278 | 3.0970 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.551 | C1 | C2 | H6 | 125.531 | |
C2 | C1 | Cl3 | 121.015 | C2 | C1 | H5 | 122.337 | |
Cl3 | C1 | H5 | 116.647 | F4 | C2 | H6 | 113.919 |