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 B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-278.195649
Energy at 298.15K
HF Energy	-278.195649
Nuclear repulsion energy	125.503057

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3053	2946	0.00
2	A_g	1489	1437	0.00
3	A_g	1443	1393	0.00
4	A_g	1098	1060	0.00
5	A_g	1082	1044	0.00
6	A_g	458	442	0.00
7	A_u	3128	3018	61.86
8	A_u	1217	1174	3.47
9	A_u	814	786	0.02
10	A_u	120	116	11.86
11	B_g	3102	2993	0.00
12	B_g	1286	1241	0.00
13	B_g	1164	1123	0.00
14	B_u	3058	2951	64.69
15	B_u	1499	1446	1.63
16	B_u	1343	1296	13.86
17	B_u	1097	1059	200.34
18	B_u	273	263	17.22

Unscaled Zero Point Vibrational Energy (zpe) 13361.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12894.0 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 B3PW91/cc-pVDZ

A	B	C
1.06736	0.12881	0.12026

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.629	0.000
C2	-0.422	-0.629	0.000
F3	-0.422	1.727	0.000
F4	0.422	-1.727	0.000
H5	1.062	0.666	0.897
H6	1.062	0.666	-0.897
H7	-1.062	-0.666	0.897
H8	-1.062	-0.666	-0.897

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5153	1.3847	2.3559	1.1026	1.1026	2.1648	2.1648
C2	1.5153		2.3559	1.3847	2.1648	2.1648	1.1026	1.1026
F3	1.3847	2.3559		3.5552	2.0329	2.0329	2.6346	2.6346
F4	2.3559	1.3847	3.5552		2.6346	2.6346	2.0329	2.0329
H5	1.1026	2.1648	2.0329	2.6346		1.7938	2.5081	3.0835
H6	1.1026	2.1648	2.0329	2.6346	1.7938		3.0835	2.5081
H7	2.1648	1.1026	2.6346	2.0329	2.5081	3.0835		1.7938
H8	2.1648	1.1026	2.6346	2.0329	3.0835	2.5081	1.7938

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	108.581	C1	C2	H7	110.578
C1	C2	H8	110.578	C2	C1	F3	108.581
C2	C1	H5	110.578	C2	C1	H6	110.578
F3	C1	H5	109.106	F3	C1	H6	109.106
F4	C2	H7	109.106	F4	C2	H8	109.106
H5	C1	H6	108.862	H7	C2	H8	108.862

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.152
2	C	0.152
3	F	-0.248
4	F	-0.248
5	H	0.048
6	H	0.048
7	H	0.048
8	H	0.048

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	-21.642	2.572	0.000
y	2.572	-28.331	0.000
z	0.000	0.000	-21.295

Traceless
	x	y	z
x	3.170	2.572	0.000
y	2.572	-6.862	0.000
z	0.000	0.000	3.692

Polar
3z²-r²	7.384
x²-y²	6.689
xy	2.572
xz	0.000
yz	0.000

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

	x	y	z
x	3.602	0.057	0.000
y	0.057	3.548	0.000
z	0.000	0.000	3.371

<r²> (average value of r²) Å²

<r²>	88.112
(<r²>)^1/2	9.387

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-278.196478
Energy at 298.15K
HF Energy	-278.196478
Nuclear repulsion energy	127.473201

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	2988	20.65
2	A	3046	2940	37.10
3	A	1463	1412	0.65
4	A	1431	1381	18.68
5	A	1294	1249	2.21
6	A	1134	1094	86.62
7	A	1119	1080	0.22
8	A	878	847	24.48
9	A	320	308	0.34
10	A	147	142	3.38
11	B	3110	3001	45.61
12	B	3034	2928	15.12
13	B	1459	1408	7.98
14	B	1387	1338	11.64
15	B	1250	1206	6.58
16	B	1098	1060	53.94
17	B	904	873	36.33
18	B	487	470	14.62

Unscaled Zero Point Vibrational Energy (zpe) 13327.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12861.2 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 B3PW91/cc-pVDZ

A	B	C
0.58268	0.16524	0.14505

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.703	0.505
C2	-0.266	-0.703	0.505
F3	-0.266	1.434	-0.543
F4	0.266	-1.434	-0.543
H5	-0.007	1.198	1.454
H6	1.364	0.695	0.405
H7	0.007	-1.198	1.454
H8	-1.364	-0.695	0.405

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5036	1.3835	2.3805	1.1046	1.1032	2.1410	2.1501
C2	1.5036		2.3805	1.3835	2.1410	2.1501	1.1046	1.1032
F3	1.3835	2.3805		2.9171	2.0273	2.0252	3.3154	2.5772
F4	2.3805	1.3835	2.9171		3.3154	2.5772	2.0273	2.0252
H5	1.1046	2.1410	2.0273	3.3154		1.7979	2.3967	2.5550
H6	1.1032	2.1501	2.0252	2.5772	1.7979		2.5550	3.0626
H7	2.1410	1.1046	3.3154	2.0273	2.3967	2.5550		1.7979
H8	2.1501	1.1032	2.5772	2.0252	2.5550	3.0626	1.7979

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	111.015	C1	C2	H7	109.394
C1	C2	H8	110.191	C2	C1	F3	111.015
C2	C1	H5	109.394	C2	C1	H6	110.191
F3	C1	H5	108.618	F3	C1	H6	108.534
F4	C2	H7	108.618	F4	C2	H8	108.534
H5	C1	H6	109.047	H7	C2	H8	109.047

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.161
2	C	0.161
3	F	-0.245
4	F	-0.245
5	H	0.035
6	H	0.050
7	H	0.035
8	H	0.050

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	2.480	2.480
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.379	1.452	0.000
y	1.452	-25.681	0.000
z	0.000	0.000	-21.888

Traceless
	x	y	z
x	2.405	1.452	0.000
y	1.452	-4.047	0.000
z	0.000	0.000	1.642

Polar
3z²-r²	3.284
x²-y²	4.301
xy	1.452
xz	0.000
yz	0.000

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

	x	y	z
x	3.476	0.077	0.000
y	0.077	3.657	0.000
z	0.000	0.000	3.521

<r²> (average value of r²) Å²

<r²>	79.913
(<r²>)^1/2	8.939

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

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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