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 | -637.112969 |
Energy at 298.15K | -637.115215 |
HF Energy | -636.915967 |
Nuclear repulsion energy | 144.584737 |
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' | 3294 | 3132 | 4.80 | |||
2 | A' | 3271 | 3111 | 8.47 | |||
3 | A' | 1722 | 1637 | 62.20 | |||
4 | A' | 1372 | 1305 | 25.60 | |||
5 | A' | 1270 | 1207 | 28.92 | |||
6 | A' | 1077 | 1025 | 109.93 | |||
7 | A' | 818 | 778 | 19.79 | |||
8 | A' | 660 | 628 | 22.67 | |||
9 | A' | 198 | 188 | 1.55 | |||
10 | A" | 883 | 840 | 0.00 | |||
11 | A" | 758 | 720 | 53.99 | |||
12 | A" | 452 | 430 | 8.26 |
A | B | C |
---|---|---|
0.54804 | 0.12207 | 0.09983 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.867 | 0.000 |
C2 | 1.255 | 0.426 | 0.000 |
Cl3 | -1.385 | -0.164 | 0.000 |
F4 | 1.567 | -0.885 | 0.000 |
H5 | -0.205 | 1.927 | 0.000 |
H6 | 2.120 | 1.073 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3303 | 1.7268 | 2.3508 | 1.0794 | 2.1303 | C2 | 1.3303 | 2.7047 | 1.3475 | 2.0942 | 1.0807 | Cl3 | 1.7268 | 2.7047 | 3.0383 | 2.4012 | 3.7170 | F4 | 2.3508 | 1.3475 | 3.0383 | 3.3239 | 2.0347 | H5 | 1.0794 | 2.0942 | 2.4012 | 3.3239 | 2.4774 | H6 | 2.1303 | 1.0807 | 3.7170 | 2.0347 | 2.4774 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.779 | C1 | C2 | H6 | 123.824 | |
C2 | C1 | Cl3 | 123.921 | C2 | C1 | H5 | 120.346 | |
Cl3 | C1 | H5 | 115.734 | F4 | C2 | H6 | 113.397 |