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 PBEPBE/6-31G

	hartrees
Energy at 0K	-277.923814
Energy at 298.15K
HF Energy	-277.923814
Nuclear repulsion energy	122.690397

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3014	2972	0.00
2	A_g	1512	1491	0.00
3	A_g	1413	1394	0.00
4	A_g	1078	1063	0.00
5	A_g	977	964	0.00
6	A_g	430	424	0.00
7	A_u	3095	3053	61.77
8	A_u	1171	1155	0.97
9	A_u	823	812	0.26
10	A_u	126	124	15.08
11	B_g	3067	3025	0.00
12	B_g	1283	1265	0.00
13	B_g	1130	1114	0.00
14	B_u	3021	2979	54.03
15	B_u	1524	1503	2.16
16	B_u	1335	1316	5.49
17	B_u	1001	987	119.03
18	B_u	250	246	22.96

Unscaled Zero Point Vibrational Energy (zpe) 13124.5 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 12943.4 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 PBEPBE/6-31G

A	B	C
1.02843	0.12319	0.11492

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.439	0.621	0.000
C2	-0.439	-0.621	0.000
F3	-0.439	1.770	0.000
F4	0.439	-1.770	0.000
H5	1.072	0.661	0.901
H6	1.072	0.661	-0.901
H7	-1.072	-0.661	0.901
H8	-1.072	-0.661	-0.901

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5210	1.4464	2.3914	1.1019	1.1019	2.1770	2.1770
C2	1.5210		2.3914	1.4464	2.1770	2.1770	1.1019	1.1019
F3	1.4464	2.3914		3.6480	2.0800	2.0800	2.6692	2.6692
F4	2.3914	1.4464	3.6480		2.6692	2.6692	2.0800	2.0800
H5	1.1019	2.1770	2.0800	2.6692		1.8019	2.5193	3.0973
H6	1.1019	2.1770	2.0800	2.6692	1.8019		3.0973	2.5193
H7	2.1770	1.1019	2.6692	2.0800	2.5193	3.0973		1.8019
H8	2.1770	1.1019	2.6692	2.0800	3.0973	2.5193	1.8019

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	107.364	C1	C2	H7	111.186
C1	C2	H8	111.186	C2	C1	F3	107.364
C2	C1	H5	111.186	C2	C1	H6	111.186
F3	C1	H5	108.660	F3	C1	H6	108.660
F4	C2	H7	108.660	F4	C2	H8	108.660
H5	C1	H6	109.690	H7	C2	H8	109.690

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.035
2	C	-0.035
3	F	-0.311
4	F	-0.311
5	H	0.173
6	H	0.173
7	H	0.173
8	H	0.173

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	-21.660	3.192	0.000
y	3.192	-29.767	0.000
z	0.000	0.000	-21.368

Traceless
	x	y	z
x	3.907	3.192	0.000
y	3.192	-8.253	0.000
z	0.000	0.000	4.346

Polar
3z²-r²	8.691
x²-y²	8.107
xy	3.192
xz	0.000
yz	0.000

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

	x	y	z
x	3.446	-0.158	0.000
y	-0.158	3.576	0.000
z	0.000	0.000	3.187

<r²> (average value of r²) Å²

<r²>	91.576
(<r²>)^1/2	9.570

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-277.924183
Energy at 298.15K
HF Energy	-277.924183
Nuclear repulsion energy	124.720110

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3053	3011	16.03
2	A	2999	2958	35.81
3	A	1485	1465	0.40
4	A	1396	1376	11.57
5	A	1258	1241	0.19
6	A	1104	1089	1.94
7	A	1063	1049	41.22
8	A	848	836	26.33
9	A	309	305	0.78
10	A	145	143	4.21
11	B	3068	3026	42.09
12	B	2985	2944	13.16
13	B	1486	1466	8.09
14	B	1390	1371	7.02
15	B	1202	1185	1.84
16	B	1028	1014	22.22
17	B	872	860	34.13
18	B	461	455	16.79

Unscaled Zero Point Vibrational Energy (zpe) 13076.2 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 12895.7 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 PBEPBE/6-31G

A	B	C
0.54677	0.15978	0.13964

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.700	0.529
C2	-0.281	-0.700	0.529
F3	-0.281	1.461	-0.561
F4	0.281	-1.461	-0.561
H5	0.022	1.212	1.473
H6	1.377	0.680	0.406
H7	-0.022	-1.212	1.473
H8	-1.377	-0.680	0.406

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5084	1.4431	2.4206	1.1051	1.1028	2.1539	2.1599
C2	1.5084		2.4206	1.4431	2.1539	2.1599	1.1051	1.1028
F3	1.4431	2.4206		2.9762	2.0716	2.0719	3.3694	2.5925
F4	2.4206	1.4431	2.9762		3.3694	2.5925	2.0716	2.0719
H5	1.1051	2.1539	2.0716	3.3694		1.8049	2.4246	2.5832
H6	1.1028	2.1599	2.0719	2.5925	1.8049		2.5832	3.0705
H7	2.1539	1.1051	3.3694	2.0716	2.4246	2.5832		1.8049
H8	2.1599	1.1028	2.5925	2.0719	2.5832	3.0705	1.8049

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	110.174	C1	C2	H7	110.049
C1	C2	H8	110.664	C2	C1	F3	110.174
C2	C1	H5	110.049	C2	C1	H6	110.664
F3	C1	H5	108.038	F3	C1	H6	108.198
F4	C2	H7	108.038	F4	C2	H8	108.198
H5	C1	H6	109.658	H7	C2	H8	109.658

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.026
2	C	-0.026
3	F	-0.308
4	F	-0.308
5	H	0.156
6	H	0.178
7	H	0.156
8	H	0.178

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	2.965	2.965
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.430	1.826	0.000
y	1.826	-26.483	0.000
z	0.000	0.000	-22.066

Traceless
	x	y	z
x	2.844	1.826	0.000
y	1.826	-4.735	0.000
z	0.000	0.000	1.890

Polar
3z²-r²	3.781
x²-y²	5.053
xy	1.826
xz	0.000
yz	0.000

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

	x	y	z
x	3.305	-0.032	0.000
y	-0.032	3.559	0.000
z	0.000	0.000	3.537

<r²> (average value of r²) Å²

<r²>	82.599
(<r²>)^1/2	9.088

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

using model chemistry: PBEPBE/6-31G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: PBEPBE/6-31G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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