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/aug-cc-pVDZ

	hartrees
Energy at 0K	-278.329196
Energy at 298.15K
HF Energy	-278.329196
Nuclear repulsion energy	124.650161

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3065	2974	0.00
2	A_g	1489	1445	0.00
3	A_g	1418	1376	0.00
4	A_g	1085	1053	0.00
5	A_g	1028	998	0.00
6	A_g	450	437	0.00
7	A_u	3140	3047	39.05
8	A_u	1210	1174	3.98
9	A_u	808	784	0.03
10	A_u	114	110	13.65
11	B_g	3116	3024	0.00
12	B_g	1280	1242	0.00
13	B_g	1155	1121	0.00
14	B_u	3069	2979	53.80
15	B_u	1495	1451	3.95
16	B_u	1330	1291	4.94
17	B_u	1035	1004	221.48
18	B_u	282	274	20.31

Unscaled Zero Point Vibrational Energy (zpe) 13284.9 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 12891.7 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/aug-cc-pVDZ

A	B	C
1.05181	0.12722	0.11871

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.430	0.626	0.000
C2	-0.430	-0.626	0.000
F3	-0.430	1.738	0.000
F4	0.430	-1.738	0.000
H5	1.057	0.682	0.900
H6	1.057	0.682	-0.900
H7	-1.057	-0.682	0.900
H8	-1.057	-0.682	-0.900

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5194	1.4050	2.3644	1.0982	1.0982	2.1753	2.1753
C2	1.5194		2.3644	1.4050	2.1753	2.1753	1.0982	1.0982
F3	1.4050	2.3644		3.5805	2.0335	2.0335	2.6568	2.6568
F4	2.3644	1.4050	3.5805		2.6568	2.6568	2.0335	2.0335
H5	1.0982	2.1753	2.0335	2.6568		1.7995	2.5158	3.0931
H6	1.0982	2.1753	2.0335	2.6568	1.7995		3.0931	2.5158
H7	2.1753	1.0982	2.6568	2.0335	2.5158	3.0931		1.7995
H8	2.1753	1.0982	2.6568	2.0335	3.0931	2.5158	1.7995

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	107.836	C1	C2	H7	111.390
C1	C2	H8	111.390	C2	C1	F3	107.836
C2	C1	H5	111.390	C2	C1	H6	111.390
F3	C1	H5	108.029	F3	C1	H6	108.029
F4	C2	H7	108.029	F4	C2	H8	108.029
H5	C1	H6	110.024	H7	C2	H8	110.024

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.053
2	C	1.053
3	F	-0.433
4	F	-0.433
5	H	-0.310
6	H	-0.310
7	H	-0.310
8	H	-0.310

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	-22.477	3.324	0.000
y	3.324	-30.004	0.000
z	0.000	0.000	-21.794

Traceless
	x	y	z
x	3.422	3.324	0.000
y	3.324	-7.868	0.000
z	0.000	0.000	4.447

Polar
3z²-r²	8.893
x²-y²	7.527
xy	3.324
xz	0.000
yz	0.000

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

	x	y	z
x	4.457	-0.095	0.000
y	-0.095	4.738	0.000
z	0.000	0.000	4.061

<r²> (average value of r²) Å²

<r²>	89.648
(<r²>)^1/2	9.468

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-278.330686
Energy at 298.15K
HF Energy	-278.330686
Nuclear repulsion energy	126.675472

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3015	10.76
2	A	3055	2965	38.68
3	A	1459	1416	1.71
4	A	1411	1369	8.77
5	A	1282	1244	3.23
6	A	1114	1081	1.87
7	A	1091	1059	88.44
8	A	860	835	29.31
9	A	319	310	0.47
10	A	145	141	3.87
11	B	3119	3026	29.71
12	B	3045	2955	8.05
13	B	1456	1413	9.42
14	B	1370	1330	5.77
15	B	1237	1200	6.19
16	B	1059	1027	55.77
17	B	884	858	49.86
18	B	488	474	16.72

Unscaled Zero Point Vibrational Energy (zpe) 13249.7 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 12857.5 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 B3LYP/aug-cc-pVDZ

A	B	C
0.57308	0.16344	0.14343

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.271	0.702	0.513
C2	-0.271	-0.702	0.513
F3	-0.271	1.442	-0.547
F4	0.271	-1.442	-0.547
H5	-0.008	1.209	1.450
H6	1.364	0.705	0.395
H7	0.008	-1.209	1.450
H8	-1.364	-0.705	0.395

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5060	1.4022	2.3924	1.1008	1.0989	2.1447	2.1609
C2	1.5060		2.3924	1.4022	2.1447	2.1609	1.1008	1.0989
F3	1.4022	2.3924		2.9351	2.0277	2.0261	3.3308	2.5869
F4	2.3924	1.4022	2.9351		3.3308	2.5869	2.0277	2.0261
H5	1.1008	2.1447	2.0277	3.3308		1.8023	2.4179	2.5721
H6	1.0989	2.1609	2.0261	2.5869	1.8023		2.5721	3.0709
H7	2.1447	1.1008	3.3308	2.0277	2.4179	2.5721		1.8023
H8	2.1609	1.0989	2.5869	2.0261	2.5721	3.0709	1.8023

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	110.648	C1	C2	H7	109.744
C1	C2	H8	111.140	C2	C1	F3	110.648
C2	C1	H5	109.744	C2	C1	H6	111.140
F3	C1	H5	107.603	F3	C1	H6	107.585
F4	C2	H7	107.603	F4	C2	H8	107.585
H5	C1	H6	110.034	H7	C2	H8	110.034

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.074
2	C	1.074
3	F	-0.432
4	F	-0.432
5	H	-0.319
6	H	-0.323
7	H	-0.319
8	H	-0.323

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	2.827	2.827
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.038	1.816	0.000
y	1.816	-26.811	0.000
z	0.000	0.000	-22.776

Traceless
	x	y	z
x	2.756	1.816	0.000
y	1.816	-4.405	0.000
z	0.000	0.000	1.649

Polar
3z²-r²	3.297
x²-y²	4.774
xy	1.816
xz	0.000
yz	0.000

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

	x	y	z
x	4.239	0.025	0.000
y	0.025	4.669	0.000
z	0.000	0.000	4.462

<r²> (average value of r²) Å²

<r²>	81.186
(<r²>)^1/2	9.010

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

using model chemistry: B3LYP/aug-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: B3LYP/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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