CCCBDB calculation results Page

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

Conformer 1 (C2H anti)

Jump to S1C2

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-62.020872
Energy at 298.15K
HF Energy	-62.020872
Nuclear repulsion energy	70.602303

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3101	3003	0.00
2	A_g	1519	1471	0.00
3	A_g	1430	1385	0.00
4	A_g	1091	1057	0.00
5	A_g	960	930	0.00
6	A_g	426	412	0.00
7	A_u	3199	3097	78.70
8	A_u	1184	1146	3.63
9	A_u	832	806	0.93
10	A_u	104	101	23.09
11	B_g	3171	3071	0.00
12	B_g	1277	1236	0.00
13	B_g	1137	1101	0.00
14	B_u	3106	3008	72.53
15	B_u	1522	1474	6.24
16	B_u	1353	1311	3.91
17	B_u	972	941	158.54
18	B_u	262	253	30.95

Unscaled Zero Point Vibrational Energy (zpe) 13322.3 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 12901.3 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 B3LYP/CEP-31G

A	B	C
1.00525	0.12129	0.11304

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.628	0.000
C2	-0.448	-0.628	0.000
F3	-0.448	1.782	0.000
F4	0.448	-1.782	0.000
H5	1.068	0.692	0.906
H6	1.068	0.692	-0.906
H7	-1.068	-0.692	0.906
H8	-1.068	-0.692	-0.906

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5420	1.4616	2.4100	1.1002	1.1002	2.2047	2.2047
C2	1.5420		2.4100	1.4616	2.2047	2.2047	1.1002	1.1002
F3	1.4616	2.4100		3.6757	2.0761	2.0761	2.7069	2.7069
F4	2.4100	1.4616	3.6757		2.7069	2.7069	2.0761	2.0761
H5	1.1002	2.2047	2.0761	2.7069		1.8127	2.5453	3.1248
H6	1.1002	2.2047	2.0761	2.7069	1.8127		3.1248	2.5453
H7	2.2047	1.1002	2.7069	2.0761	2.5453	3.1248		1.8127
H8	2.2047	1.1002	2.7069	2.0761	3.1248	2.5453	1.8127

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	106.683	C1	C2	H7	112.023
C1	C2	H8	112.023	C2	C1	F3	106.683
C2	C1	H5	112.023	C2	C1	H6	112.023
F3	C1	H5	107.434	F3	C1	H6	107.434
F4	C2	H7	107.434	F4	C2	H8	107.434
H5	C1	H6	110.933	H7	C2	H8	110.933

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.095
2	C	-0.095
3	F	-0.270
4	F	-0.270
5	H	0.182
6	H	0.182
7	H	0.182
8	H	0.182

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	-21.622	4.331	0.000
y	4.331	-32.143	0.000
z	0.000	0.000	-20.993

Traceless
	x	y	z
x	4.946	4.331	0.000
y	4.331	-10.835	0.000
z	0.000	0.000	5.890

Polar
3z²-r²	11.779
x²-y²	10.521
xy	4.331
xz	0.000
yz	0.000

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

	x	y	z
x	3.267	-0.209	0.000
y	-0.209	3.677	0.000
z	0.000	0.000	2.798

<r²> (average value of r²) Å²

<r²>	77.371
(<r²>)^1/2	8.796

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-62.020805
Energy at 298.15K
HF Energy	-62.020805
Nuclear repulsion energy	71.674452

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3057	26.32
2	A	3086	2989	58.44
3	A	1487	1440	2.57
4	A	1419	1374	6.52
5	A	1256	1217	1.70
6	A	1111	1076	2.54
7	A	1058	1025	45.87
8	A	839	812	32.16
9	A	315	305	0.88
10	A	136	131	7.78
11	B	3168	3068	52.02
12	B	3073	2976	17.67
13	B	1485	1438	11.56
14	B	1398	1354	6.12
15	B	1208	1169	3.41
16	B	1035	1002	28.71
17	B	871	843	51.38
18	B	463	448	21.31

Unscaled Zero Point Vibrational Energy (zpe) 13281.5 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 12861.8 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 B3LYP/CEP-31G

A	B	C
0.55107	0.15365	0.13640

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.299	0.705	0.522
C2	-0.299	-0.705	0.522
F3	-0.299	1.491	-0.549
F4	0.299	-1.491	-0.549
H5	0.065	1.229	1.466
H6	1.385	0.682	0.344
H7	-0.065	-1.229	1.466
H8	-1.385	-0.682	0.344

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5306	1.4566	2.4426	1.1044	1.1010	2.1820	2.1880
C2	1.5306		2.4426	1.4566	2.1820	2.1880	1.1044	1.1010
F3	1.4566	2.4426		3.0403	2.0639	2.0698	3.3926	2.5876
F4	2.4426	1.4566	3.0403		3.3926	2.5876	2.0639	2.0698
H5	1.1044	2.1820	2.0639	3.3926		1.8168	2.4615	2.6479
H6	1.1010	2.1880	2.0698	2.5876	1.8168		2.6479	3.0869
H7	2.1820	1.1044	3.3926	2.0639	2.4615	2.6479		1.8168
H8	2.1880	1.1010	2.5876	2.0698	2.6479	3.0869	1.8168

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	109.686	C1	C2	H7	110.770
C1	C2	H8	111.455	C2	C1	F3	109.686
C2	C1	H5	110.770	C2	C1	H6	111.455
F3	C1	H5	106.578	F3	C1	H6	107.234
F4	C2	H7	106.578	F4	C2	H8	107.234
H5	C1	H6	110.931	H7	C2	H8	110.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.093
2	C	-0.093
3	F	-0.261
4	F	-0.261
5	H	0.163
6	H	0.190
7	H	0.163
8	H	0.190

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	3.702	3.702
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.199	2.500	0.000
y	2.500	-27.985	0.000
z	0.000	0.000	-22.012

Traceless
	x	y	z
x	3.800	2.500	0.000
y	2.500	-6.380	0.000
z	0.000	0.000	2.580

Polar
3z²-r²	5.160
x²-y²	6.787
xy	2.500
xz	0.000
yz	0.000

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

	x	y	z
x	3.006	-0.034	0.000
y	-0.034	3.494	0.000
z	0.000	0.000	3.262

<r²> (average value of r²) Å²

<r²>	70.588
(<r²>)^1/2	8.402

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

using model chemistry: B3LYP/CEP-31G

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: B3LYP/CEP-31G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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