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 | -636.750747 |
Energy at 298.15K | -636.753089 |
HF Energy | -635.889909 |
Nuclear repulsion energy | 150.142160 |
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' | 3335 | 3173 | 1.52 | |||
2 | A' | 3247 | 3090 | 5.77 | |||
3 | A' | 1722 | 1639 | 143.42 | |||
4 | A' | 1421 | 1352 | 2.17 | |||
5 | A' | 1218 | 1159 | 181.41 | |||
6 | A' | 971 | 924 | 40.53 | |||
7 | A' | 719 | 684 | 38.68 | |||
8 | A' | 440 | 419 | 1.87 | |||
9 | A' | 377 | 358 | 0.01 | |||
10 | A" | 867 | 825 | 56.24 | |||
11 | A" | 738 | 702 | 0.24 | |||
12 | A" | 551 | 524 | 1.87 |
A | B | C |
---|---|---|
0.35910 | 0.17142 | 0.11603 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.446 | 0.000 |
C2 | -0.998 | 1.309 | 0.000 |
F3 | 1.273 | 0.827 | 0.000 |
Cl4 | -0.157 | -1.253 | 0.000 |
H5 | -0.783 | 2.362 | 0.000 |
H6 | -2.008 | 0.951 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3197 | 1.3286 | 1.7060 | 2.0691 | 2.0705 | C2 | 1.3197 | 2.3217 | 2.6964 | 1.0740 | 1.0713 | F3 | 1.3286 | 2.3217 | 2.5241 | 2.5650 | 3.2831 | Cl4 | 1.7060 | 2.6964 | 2.5241 | 3.6678 | 2.8778 | H5 | 2.0691 | 1.0740 | 2.5650 | 3.6678 | 1.8681 | H6 | 2.0705 | 1.0713 | 3.2831 | 2.8778 | 1.8681 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.274 | C1 | C2 | H6 | 119.626 | |
C2 | C1 | F3 | 122.483 | C2 | C1 | Cl4 | 125.555 | |
F3 | C1 | Cl4 | 111.962 | H5 | C2 | H6 | 121.100 |