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 | -1096.772999 |
Energy at 298.15K | -1096.777145 |
HF Energy | -1095.989511 |
Nuclear repulsion energy | 298.462209 |
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' | 3229 | 3061 | 1.68 | |||
2 | A' | 3114 | 2952 | 1.82 | |||
3 | A' | 1500 | 1422 | 3.50 | |||
4 | A' | 1447 | 1372 | 16.79 | |||
5 | A' | 1207 | 1144 | 98.13 | |||
6 | A' | 1162 | 1102 | 75.16 | |||
7 | A' | 958 | 908 | 84.67 | |||
8 | A' | 607 | 575 | 22.49 | |||
9 | A' | 443 | 420 | 3.73 | |||
10 | A' | 386 | 366 | 1.11 | |||
11 | A' | 267 | 253 | 0.12 | |||
12 | A" | 3215 | 3048 | 2.96 | |||
13 | A" | 1498 | 1420 | 0.93 | |||
14 | A" | 1140 | 1081 | 102.84 | |||
15 | A" | 784 | 744 | 160.00 | |||
16 | A" | 410 | 389 | 0.30 | |||
17 | A" | 308 | 292 | 0.67 | |||
18 | A" | 285 | 270 | 0.34 |
A | B | C |
---|---|---|
0.12822 | 0.08423 | 0.07214 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.017 | 0.333 | 0.000 |
C2 | -1.159 | 1.271 | 0.000 |
F3 | 1.175 | 1.045 | 0.000 |
Cl4 | 0.017 | -0.692 | 1.462 |
Cl5 | 0.017 | -0.692 | -1.462 |
H6 | -2.086 | 0.706 | 0.000 |
H7 | -1.111 | 1.894 | 0.891 |
H8 | -1.111 | 1.894 | -0.891 |
C1 | C2 | F3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5043 | 1.3589 | 1.7860 | 1.7860 | 2.1359 | 2.1217 | 2.1217 | C2 | 1.5043 | 2.3445 | 2.7159 | 2.7159 | 1.0861 | 1.0879 | 1.0879 | F3 | 1.3589 | 2.3445 | 2.5487 | 2.5487 | 3.2783 | 2.5959 | 2.5959 | Cl4 | 1.7860 | 2.7159 | 2.5487 | 2.9249 | 2.9181 | 2.8784 | 3.6739 | Cl5 | 1.7860 | 2.7159 | 2.5487 | 2.9249 | 2.9181 | 3.6739 | 2.8784 | H6 | 2.1359 | 1.0861 | 3.2783 | 2.9181 | 2.9181 | 1.7765 | 1.7765 | H7 | 2.1217 | 1.0879 | 2.5959 | 2.8784 | 3.6739 | 1.7765 | 1.7821 | H8 | 2.1217 | 1.0879 | 2.5959 | 3.6739 | 2.8784 | 1.7765 | 1.7821 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 110.032 | C1 | C2 | H7 | 108.806 | |
C1 | C2 | H8 | 108.806 | C2 | C1 | F3 | 109.834 | |
C2 | C1 | Cl4 | 110.977 | C2 | C1 | Cl5 | 110.977 | |
F3 | C1 | Cl4 | 107.496 | F3 | C1 | Cl5 | 107.496 | |
Cl4 | C1 | Cl5 | 109.937 | H6 | C2 | H7 | 109.602 | |
H6 | C2 | H8 | 109.602 | H7 | C2 | H8 | 109.974 |