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/cc-pVDZ

	hartrees
Energy at 0K	-278.226329
Energy at 298.15K
HF Energy	-278.226329
Nuclear repulsion energy	123.853457

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2946	2951	0.00
2	A_g	1443	1445	0.00
3	A_g	1389	1391	0.00
4	A_g	1040	1042	0.00
5	A_g	1006	1008	0.00
6	A_g	436	437	0.00
7	A_u	3012	3017	79.37
8	A_u	1169	1171	2.19
9	A_u	796	797	0.00
10	A_u	115	115	10.55
11	B_g	2985	2990	0.00
12	B_g	1246	1248	0.00
13	B_g	1126	1128	0.00
14	B_u	2951	2956	75.26
15	B_u	1455	1458	0.77
16	B_u	1304	1306	15.02
17	B_u	1019	1021	181.21
18	B_u	262	262	16.07

Unscaled Zero Point Vibrational Energy (zpe) 12849.6 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 12870.2 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/cc-pVDZ

A	B	C
1.04386	0.12530	0.11699

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.428	0.635	0.000
C2	-0.428	-0.635	0.000
F3	-0.428	1.752	0.000
F4	0.428	-1.752	0.000
H5	1.073	0.671	0.905
H6	1.073	0.671	-0.905
H7	-1.073	-0.671	0.905
H8	-1.073	-0.671	-0.905

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5310	1.4078	2.3863	1.1114	1.1114	2.1855	2.1855
C2	1.5310		2.3863	1.4078	2.1855	2.1855	1.1114	1.1114
F3	1.4078	2.3863		3.6068	2.0588	2.0588	2.6656	2.6656
F4	2.3863	1.4078	3.6068		2.6656	2.6656	2.0588	2.0588
H5	1.1114	2.1855	2.0588	2.6656		1.8095	2.5307	3.1111
H6	1.1114	2.1855	2.0588	2.6656	1.8095		3.1111	2.5307
H7	2.1855	1.1114	2.6656	2.0588	2.5307	3.1111		1.8095
H8	2.1855	1.1114	2.6656	2.0588	3.1111	2.5307	1.8095

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	108.507	C1	C2	H7	110.599
C1	C2	H8	110.599	C2	C1	F3	108.507
C2	C1	H5	110.599	C2	C1	H6	110.599
F3	C1	H5	109.053	F3	C1	H6	109.053
F4	C2	H7	109.053	F4	C2	H8	109.053
H5	C1	H6	108.998	H7	C2	H8	108.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.195
2	C	0.195
3	F	-0.223
4	F	-0.223
5	H	0.014
6	H	0.014
7	H	0.014
8	H	0.014

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	-21.942	2.376	0.000
y	2.376	-28.240	0.000
z	0.000	0.000	-21.671

Traceless
	x	y	z
x	3.014	2.376	0.000
y	2.376	-6.434	0.000
z	0.000	0.000	3.420

Polar
3z²-r²	6.840
x²-y²	6.298
xy	2.376
xz	0.000
yz	0.000

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

	x	y	z
x	3.789	0.050	0.000
y	0.050	3.770	0.000
z	0.000	0.000	3.531

<r²> (average value of r²) Å²

<r²>	90.211
(<r²>)^1/2	9.498

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-278.227302
Energy at 298.15K
HF Energy	-278.227302
Nuclear repulsion energy	125.838326

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2976	2981	21.36
2	A	2935	2940	49.94
3	A	1418	1421	1.05
4	A	1376	1378	15.07
5	A	1247	1249	1.10
6	A	1079	1081	0.55
7	A	1058	1060	76.92
8	A	836	838	26.33
9	A	309	309	0.24
10	A	143	143	2.89
11	B	2991	2995	60.78
12	B	2920	2925	15.50
13	B	1413	1415	6.27
14	B	1349	1351	13.03
15	B	1203	1205	4.52
16	B	1032	1033	41.63
17	B	867	868	41.90
18	B	469	470	13.70

Unscaled Zero Point Vibrational Energy (zpe) 12810.1 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 12830.5 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/cc-pVDZ

A	B	C
0.56813	0.16083	0.14126

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.271	0.709	0.512
C2	-0.271	-0.709	0.512
F3	-0.271	1.455	-0.550
F4	0.271	-1.455	-0.550
H5	0.000	1.208	1.470
H6	1.378	0.697	0.406
H7	-0.000	-1.208	1.470
H8	-1.378	-0.697	0.406

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5186	1.4056	2.4105	1.1141	1.1121	2.1608	2.1699
C2	1.5186		2.4105	1.4056	2.1608	2.1699	1.1141	1.1121
F3	1.4056	2.4105		2.9601	2.0530	2.0507	3.3534	2.6022
F4	2.4105	1.4056	2.9601		3.3534	2.6022	2.0530	2.0507
H5	1.1141	2.1608	2.0530	3.3534		1.8143	2.4159	2.5812
H6	1.1121	2.1699	2.0507	2.6022	1.8143		2.5812	3.0887
H7	2.1608	1.1141	3.3534	2.0530	2.4159	2.5812		1.8143
H8	2.1699	1.1121	2.6022	2.0507	2.5812	3.0887	1.8143

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	110.985	C1	C2	H7	109.355
C1	C2	H8	110.187	C2	C1	F3	110.985
C2	C1	H5	109.355	C2	C1	H6	110.187
F3	C1	H5	108.583	F3	C1	H6	108.521
F4	C2	H7	108.583	F4	C2	H8	108.521
H5	C1	H6	109.170	H7	C2	H8	109.170

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.204
2	C	0.204
3	F	-0.221
4	F	-0.221
5	H	0.001
6	H	0.015
7	H	0.001
8	H	0.015

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	2.305	2.305
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.731	1.363	0.000
y	1.363	-25.806	0.000
z	0.000	0.000	-22.168

Traceless
	x	y	z
x	2.256	1.363	0.000
y	1.363	-3.857	0.000
z	0.000	0.000	1.600

Polar
3z²-r²	3.201
x²-y²	4.075
xy	1.363
xz	0.000
yz	0.000

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

	x	y	z
x	3.655	0.085	0.000
y	0.085	3.892	0.000
z	0.000	0.000	3.725

<r²> (average value of r²) Å²

<r²>	81.780
(<r²>)^1/2	9.043

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

using model chemistry: BLYP/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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