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 B3LYP/6-31G*

	hartrees
Energy at 0K	-278.277995
Energy at 298.15K
HF Energy	-278.277995
Nuclear repulsion energy	125.370932

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3061	2939	0.00
2	A_g	1550	1488	0.00
3	A_g	1481	1422	0.00
4	A_g	1088	1044	0.00
5	A_g	1086	1043	0.00
6	A_g	459	441	0.00
7	A_u	3127	3003	79.11
8	A_u	1243	1194	2.78
9	A_u	825	792	0.08
10	A_u	134	128	11.32
11	B_g	3101	2978	0.00
12	B_g	1312	1260	0.00
13	B_g	1195	1147	0.00
14	B_u	3067	2945	70.06
15	B_u	1562	1500	2.00
16	B_u	1383	1328	20.02
17	B_u	1098	1055	184.50
18	B_u	275	264	17.30

Unscaled Zero Point Vibrational Energy (zpe) 13522.4 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12985.6 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/6-31G*

A	B	C
1.06391	0.12852	0.11990

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.630	0.000
C2	-0.425	-0.630	0.000
F3	-0.425	1.729	0.000
F4	0.425	-1.729	0.000
H5	1.061	0.666	0.892
H6	1.061	0.666	-0.892
H7	-1.061	-0.666	0.892
H8	-1.061	-0.666	-0.892

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5203	1.3889	2.3589	1.0960	1.0960	2.1639	2.1639
C2	1.5203		2.3589	1.3889	2.1639	2.1639	1.0960	1.0960
F3	1.3889	2.3589		3.5602	2.0328	2.0328	2.6332	2.6332
F4	2.3589	1.3889	3.5602		2.6332	2.6332	2.0328	2.0328
H5	1.0960	2.1639	2.0328	2.6332		1.7844	2.5045	3.0751
H6	1.0960	2.1639	2.0328	2.6332	1.7844		3.0751	2.5045
H7	2.1639	1.0960	2.6332	2.0328	2.5045	3.0751		1.7844
H8	2.1639	1.0960	2.6332	2.0328	3.0751	2.5045	1.7844

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	108.271	C1	C2	H7	110.560
C1	C2	H8	110.560	C2	C1	F3	108.271
C2	C1	H5	110.560	C2	C1	H6	110.560
F3	C1	H5	109.216	F3	C1	H6	109.216
F4	C2	H7	109.216	F4	C2	H8	109.216
H5	C1	H6	108.990	H7	C2	H8	108.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.016
2	C	0.016
3	F	-0.311
4	F	-0.311
5	H	0.148
6	H	0.148
7	H	0.148
8	H	0.148

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	-21.644	2.531	0.000
y	2.531	-28.085	0.000
z	0.000	0.000	-21.321

Traceless
	x	y	z
x	3.059	2.531	0.000
y	2.531	-6.603	0.000
z	0.000	0.000	3.543

Polar
3z²-r²	7.087
x²-y²	6.441
xy	2.531
xz	0.000
yz	0.000

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

	x	y	z
x	3.518	0.017	0.000
y	0.017	3.466	0.000
z	0.000	0.000	3.381

<r²> (average value of r²) Å²

<r²>	88.221
(<r²>)^1/2	9.393

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-278.278594
Energy at 298.15K
HF Energy	-278.278594
Nuclear repulsion energy	127.553815

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	2970	22.90
2	A	3053	2932	43.68
3	A	1530	1470	0.79
4	A	1465	1407	19.06
5	A	1314	1262	1.32
6	A	1151	1105	9.83
7	A	1126	1081	73.33
8	A	886	850	22.29
9	A	323	311	0.33
10	A	148	142	2.99
11	B	3107	2984	60.70
12	B	3041	2920	16.11
13	B	1527	1467	6.48
14	B	1438	1381	15.72
15	B	1271	1221	4.28
16	B	1108	1064	39.29
17	B	921	884	37.28
18	B	495	475	14.72

Unscaled Zero Point Vibrational Energy (zpe) 13498.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12962.7 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 B3LYP/6-31G*

A	B	C
0.57218	0.16764	0.14608

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.707	0.514
C2	-0.264	-0.707	0.514
F3	-0.264	1.420	-0.551
F4	0.264	-1.420	-0.551
H5	-0.019	1.208	1.450
H6	1.357	0.702	0.426
H7	0.019	-1.208	1.450
H8	-1.357	-0.702	0.426

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5096	1.3867	2.3789	1.0984	1.0966	2.1455	2.1499
C2	1.5096		2.3789	1.3867	2.1455	2.1499	1.0984	1.0966
F3	1.3867	2.3789		2.8882	2.0274	2.0248	3.3152	2.5791
F4	2.3789	1.3867	2.8882		3.3152	2.5791	2.0274	2.0248
H5	1.0984	2.1455	2.0274	3.3152		1.7882	2.4163	2.5471
H6	1.0966	2.1499	2.0248	2.5791	1.7882		2.5471	3.0560
H7	2.1455	1.0984	3.3152	2.0274	2.4163	2.5471		1.7882
H8	2.1499	1.0966	2.5791	2.0248	2.5471	3.0560	1.7882

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	110.369	C1	C2	H7	109.700
C1	C2	H8	110.152	C2	C1	F3	110.369
C2	C1	H5	109.700	C2	C1	H6	110.152
F3	C1	H5	108.793	F3	C1	H6	108.684
F4	C2	H7	108.793	F4	C2	H8	108.684
H5	C1	H6	109.110	H7	C2	H8	109.110

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.026
2	C	0.026
3	F	-0.307
4	F	-0.307
5	H	0.132
6	H	0.149
7	H	0.132
8	H	0.149

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	2.447	2.447
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.413	1.393	0.000
y	1.393	-25.439	0.000
z	0.000	0.000	-21.902

Traceless
	x	y	z
x	2.258	1.393	0.000
y	1.393	-3.782	0.000
z	0.000	0.000	1.524

Polar
3z²-r²	3.048
x²-y²	4.026
xy	1.393
xz	0.000
yz	0.000

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

	x	y	z
x	3.443	0.031	0.000
y	0.031	3.560	0.000
z	0.000	0.000	3.502

<r²> (average value of r²) Å²

<r²>	79.492
(<r²>)^1/2	8.916

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

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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