CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H anti	¹A_g
1	2	yes	C2 gauche	¹A

Conformer 1 (C2H anti)

Jump to S1C2

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-278.302299
Energy at 298.15K
HF Energy	-278.302299
Nuclear repulsion energy	123.948888

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2970	2963	0.00
2	A_g	1487	1483	0.00
3	A_g	1420	1417	0.00
4	A_g	1041	1039	0.00
5	A_g	986	983	0.00
6	A_g	437	436	0.00
7	A_u	3038	3030	81.05
8	A_u	1198	1195	2.23
9	A_u	808	806	0.06
10	A_u	123	123	12.71
11	B_g	3010	3003	0.00
12	B_g	1273	1270	0.00
13	B_g	1148	1145	0.00
14	B_u	2976	2969	78.97
15	B_u	1500	1496	1.13
16	B_u	1337	1333	10.65
17	B_u	998	995	191.59
18	B_u	269	268	19.27

Unscaled Zero Point Vibrational Energy (zpe) 13009.5 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12977.0 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 BLYP/6-311G*

A	B	C
1.04824	0.12533	0.11702

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.430	0.631	0.000
C2	-0.430	-0.631	0.000
F3	-0.430	1.752	0.000
F4	0.430	-1.752	0.000
H5	1.062	0.677	0.900
H6	1.062	0.677	-0.900
H7	-1.062	-0.677	0.900
H8	-1.062	-0.677	-0.900

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5282	1.4130	2.3832	1.1000	1.1000	2.1788	2.1788
C2	1.5282		2.3832	1.4130	2.1788	2.1788	1.1000	1.1000
F3	1.4130	2.3832		3.6080	2.0474	2.0474	2.6658	2.6658
F4	2.3832	1.4130	3.6080		2.6658	2.6658	2.0474	2.0474
H5	1.1000	2.1788	2.0474	2.6658		1.7990	2.5184	3.0950
H6	1.1000	2.1788	2.0474	2.6658	1.7990		3.0950	2.5184
H7	2.1788	1.1000	2.6658	2.0474	2.5184	3.0950		1.7990
H8	2.1788	1.1000	2.6658	2.0474	3.0950	2.5184	1.7990

picture of 1,2-difluoroethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.185	C1	C2	H7	110.946
C1	C2	H8	110.946	C2	C1	F3	108.185
C2	C1	H5	110.946	C2	C1	H6	110.946
F3	C1	H5	108.480	F3	C1	H6	108.480
F4	C2	H7	108.480	F4	C2	H8	108.480
H5	C1	H6	109.724	H7	C2	H8	109.724

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.127
2	C	-0.127
3	F	-0.257
4	F	-0.257
5	H	0.192
6	H	0.192
7	H	0.192
8	H	0.192

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.245	2.719	0.000
y	2.719	-29.241	0.000
z	0.000	0.000	-21.707

Traceless
	x	y	z
x	3.229	2.719	0.000
y	2.719	-7.265	0.000
z	0.000	0.000	4.036

Polar
3z²-r²	8.073
x²-y²	6.996
xy	2.719
xz	0.000
yz	0.000

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

	x	y	z
x	3.812	0.042	0.000
y	0.042	3.843	0.000
z	0.000	0.000	3.518

<r²> (average value of r²) Å²

<r²>	90.402
(<r²>)^1/2	9.508

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-278.302909
Energy at 298.15K
HF Energy	-278.302909
Nuclear repulsion energy	125.986705

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2998	2990	20.21
2	A	2957	2949	52.78
3	A	1464	1460	0.00
4	A	1400	1397	13.60
5	A	1269	1266	1.10
6	A	1099	1096	0.39
7	A	1041	1038	78.05
8	A	835	833	30.12
9	A	317	316	0.32
10	A	147	147	3.42
11	B	3013	3006	62.49
12	B	2943	2936	16.42
13	B	1461	1457	7.67
14	B	1379	1376	10.21
15	B	1224	1220	3.32
16	B	1029	1027	36.45
17	B	867	865	53.23
18	B	477	476	15.63

Unscaled Zero Point Vibrational Energy (zpe) 12959.2 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12926.8 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 BLYP/6-311G*

A	B	C
0.56824	0.16125	0.14154

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.272	0.707	0.515
C2	-0.272	-0.707	0.515
F3	-0.272	1.453	-0.550
F4	0.272	-1.453	-0.550
H5	0.001	1.213	1.458
H6	1.367	0.699	0.400
H7	-0.001	-1.213	1.458
H8	-1.367	-0.699	0.400

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5155	1.4097	2.4084	1.1034	1.1009	2.1560	2.1631
C2	1.5155		2.4084	1.4097	2.1560	2.1631	1.1034	1.1009
F3	1.4097	2.4084		2.9567	2.0403	2.0393	3.3480	2.5947
F4	2.4084	1.4097	2.9567		3.3480	2.5947	2.0403	2.0393
H5	1.1034	2.1560	2.0403	3.3480		1.8025	2.4251	2.5780
H6	1.1009	2.1631	2.0393	2.5947	1.8025		2.5780	3.0712
H7	2.1560	1.1034	3.3480	2.0403	2.4251	2.5780		1.8025
H8	2.1631	1.1009	2.5947	2.0393	2.5780	3.0712	1.8025

picture of 1,2-difluoroethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.787	C1	C2	H7	109.821
C1	C2	H8	110.530	C2	C1	F3	110.787
C2	C1	H5	109.821	C2	C1	H6	110.530
F3	C1	H5	107.934	F3	C1	H6	108.002
F4	C2	H7	107.934	F4	C2	H8	108.002
H5	C1	H6	109.709	H7	C2	H8	109.709

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.118
2	C	-0.118
3	F	-0.253
4	F	-0.253
5	H	0.178
6	H	0.194
7	H	0.178
8	H	0.194

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

	x	y	z	Total
	0.000	0.000	2.597	2.597
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.885	1.495	0.000
y	1.495	-26.444	0.000
z	0.000	0.000	-22.383

Traceless
	x	y	z
x	2.528	1.495	0.000
y	1.495	-4.309	0.000
z	0.000	0.000	1.781

Polar
3z²-r²	3.562
x²-y²	4.559
xy	1.495
xz	0.000
yz	0.000

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

	x	y	z
x	3.669	0.083	0.000
y	0.083	3.922	0.000
z	0.000	0.000	3.740

<r²> (average value of r²) Å²

<r²>	81.803
(<r²>)^1/2	9.045

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)