CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-635.362805
Energy at 298.15K	-635.367611
HF Energy	-635.362805
Nuclear repulsion energy	153.762750

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3030	5.81
2	A'	3082	2962	18.17
3	A'	1578	1516	2.20
4	A'	1532	1472	7.90
5	A'	1443	1387	1.94
6	A'	1290	1240	10.02
7	A'	1068	1026	53.20
8	A'	1059	1017	8.95
9	A'	709	681	48.35
10	A'	357	343	1.59
11	A'	226	217	15.63
12	A"	3230	3104	3.04
13	A"	3132	3011	22.33
14	A"	1340	1288	0.35
15	A"	1223	1175	0.43
16	A"	1051	1010	1.38
17	A"	821	789	2.94
18	A"	129	124	11.46

Unscaled Zero Point Vibrational Energy (zpe) 13209.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 12697.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/3-21G

A	B	C
0.96919	0.07633	0.07273

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.643	0.000
C2	1.033	-0.469	0.000
Cl3	-1.702	-0.160	0.000
F4	2.311	0.150	0.000
H5	0.054	1.255	0.899
H6	0.054	1.255	-0.899
H7	0.917	-1.091	0.893
H8	0.917	-1.091	-0.893

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5181	1.8824	2.3631	1.0886	1.0886	2.1557	2.1557
C2	1.5181		2.7526	1.4200	2.1772	2.1772	1.0943	1.0943
Cl3	1.8824	2.7526		4.0252	2.4278	2.4278	2.9196	2.9196
F4	2.3631	1.4200	4.0252		2.6695	2.6695	2.0690	2.0690
H5	1.0886	2.1772	2.4278	2.6695		1.7979	2.5002	3.0759
H6	1.0886	2.1772	2.4278	2.6695	1.7979		3.0759	2.5002
H7	2.1557	1.0943	2.9196	2.0690	2.5002	3.0759		1.7855
H8	2.1557	1.0943	2.9196	2.0690	3.0759	2.5002	1.7855

picture of Ethane, 1-chloro-2-fluoro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.038	C1	C2	H7	110.150
C1	C2	H8	110.150	C2	C1	Cl3	107.605
C2	C1	H5	112.229	C2	C1	H6	112.229
Cl3	C1	H5	106.520	Cl3	C1	H6	106.520
F4	C2	H7	110.073	F4	C2	H8	110.073
H5	C1	H6	111.328	H7	C2	H8	109.333

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.635
2	C	-0.088
3	Cl	-0.038
4	F	-0.293
5	H	0.292
6	H	0.292
7	H	0.234
8	H	0.234

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.645	0.215	0.000	0.680
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.718	-1.311	0.000
y	-1.311	-28.748	0.000
z	0.000	0.000	-29.447

Traceless
	x	y	z
x	-9.621	-1.311	0.000
y	-1.311	5.335	0.000
z	0.000	0.000	4.287

Polar
3z²-r²	8.573
x²-y²	-9.971
xy	-1.311
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.870	0.751	0.000
y	0.751	3.697	0.000
z	0.000	0.000	3.232

<r²> (average value of r²) Å²

<r²>	138.780
(<r²>)^1/2	11.780

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-635.362151
Energy at 298.15K	-635.367063
HF Energy	-635.362151
Nuclear repulsion energy	158.189133

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3097	1.45
2	A	3146	3024	7.49
3	A	3107	2986	18.29
4	A	3038	2920	24.17
5	A	1558	1497	3.13
6	A	1506	1448	12.67
7	A	1456	1399	9.96
8	A	1351	1299	21.29
9	A	1277	1228	2.38
10	A	1235	1187	1.91
11	A	1113	1070	34.52
12	A	1060	1019	15.41
13	A	971	933	8.93
14	A	857	824	2.52
15	A	630	606	31.06
16	A	447	430	14.39
17	A	280	270	1.43
18	A	118	113	2.15

Unscaled Zero Point Vibrational Energy (zpe) 13187.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 12675.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/3-21G

A	B	C
0.42035	0.10780	0.09309

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.035	0.900	-0.304
C2	1.226	0.413	0.367
Cl3	-1.454	-0.285	0.065
F4	1.644	-0.808	-0.204
H5	-0.349	1.870	0.079
H6	0.061	0.905	-1.388
H7	2.006	1.175	0.221
H8	1.056	0.285	1.441

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5089	1.8847	2.3968	1.0896	1.0890	2.1248	2.1476
C2	1.5089		2.7859	1.4113	2.1653	2.1637	1.0999	1.0949
Cl3	1.8847	2.7859		3.1534	2.4218	2.4129	3.7582	2.9185
F4	2.3968	1.4113	3.1534		3.3505	2.6160	2.0598	2.0605
H5	1.0896	2.1653	2.4218	3.3505		1.8033	2.4595	2.5190
H6	1.0890	2.1637	2.4129	2.6160	1.8033		2.5384	3.0628
H7	2.1248	1.0999	3.7582	2.0598	2.4595	2.5384		1.7847
H8	2.1476	1.0949	2.9185	2.0605	2.5190	3.0628	1.7847

picture of Ethane, 1-chloro-2-fluoro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.278	C1	C2	H7	108.042
C1	C2	H8	110.117	C2	C1	Cl3	109.862
C2	C1	H5	111.863	C2	C1	H6	111.771
Cl3	C1	H5	105.908	Cl3	C1	H6	105.316
F4	C2	H7	109.595	F4	C2	H8	109.961
H5	C1	H6	111.733	H7	C2	H8	108.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.635
2	C	-0.084
3	Cl	-0.027
4	F	-0.288
5	H	0.277
6	H	0.296
7	H	0.225
8	H	0.237

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.404	3.021	0.270	3.342
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.610	2.209	1.095
y	2.209	-29.362	-0.417
z	1.095	-0.417	-29.244

Traceless
	x	y	z
x	-4.307	2.209	1.095
y	2.209	2.065	-0.417
z	1.095	-0.417	2.242

Polar
3z²-r²	4.484
x²-y²	-4.248
xy	2.209
xz	1.095
yz	-0.417

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.280	1.138	-0.188
y	1.138	4.230	-0.156
z	-0.188	-0.156	3.359

<r²> (average value of r²) Å²

<r²>	118.533
(<r²>)^1/2	10.887

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: B3PW91/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: B3PW91/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)