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-pVTZ

	hartrees
Energy at 0K	-278.408462
Energy at 298.15K
HF Energy	-278.408462
Nuclear repulsion energy	125.298472

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3050	2950	0.00
2	A_g	1513	1464	0.00
3	A_g	1439	1392	0.00
4	A_g	1077	1042	0.00
5	A_g	1045	1011	0.00
6	A_g	454	439	0.00
7	A_u	3117	3016	40.61
8	A_u	1228	1188	4.41
9	A_u	816	789	0.03
10	A_u	111	107	13.27
11	B_g	3091	2990	0.00
12	B_g	1300	1257	0.00
13	B_g	1170	1132	0.00
14	B_u	3056	2957	54.74
15	B_u	1524	1474	4.09
16	B_u	1359	1315	6.34
17	B_u	1050	1016	221.44
18	B_u	281	272	19.61

Unscaled Zero Point Vibrational Energy (zpe) 13339.9 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 12906.4 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 B3LYP/aug-cc-pVTZ

A	B	C
1.06746	0.12817	0.11963

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.627	0.000
C2	-0.426	-0.627	0.000
F3	-0.426	1.731	0.000
F4	0.426	-1.731	0.000
H5	1.052	0.677	0.891
H6	1.052	0.677	-0.891
H7	-1.052	-0.677	0.891
H8	-1.052	-0.677	-0.891

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5163	1.3947	2.3586	1.0902	1.0902	2.1633	2.1633
C2	1.5163		2.3586	1.3947	2.1633	2.1633	1.0902	1.0902
F3	1.3947	2.3586		3.5662	2.0222	2.0222	2.6436	2.6436
F4	2.3586	1.3947	3.5662		2.6436	2.6436	2.0222	2.0222
H5	1.0902	2.1633	2.0222	2.6436		1.7825	2.5021	3.0721
H6	1.0902	2.1633	2.0222	2.6436	1.7825		3.0721	2.5021
H7	2.1633	1.0902	2.6436	2.0222	2.5021	3.0721		1.7825
H8	2.1633	1.0902	2.6436	2.0222	3.0721	2.5021	1.7825

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	108.168	C1	C2	H7	111.140
C1	C2	H8	111.140	C2	C1	F3	108.168
C2	C1	H5	111.140	C2	C1	H6	111.140
F3	C1	H5	108.312	F3	C1	H6	108.312
F4	C2	H7	108.312	F4	C2	H8	108.312
H5	C1	H6	109.671	H7	C2	H8	109.671

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.001
2	C	0.001
3	F	-0.437
4	F	-0.437
5	H	0.218
6	H	0.218
7	H	0.218
8	H	0.218

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	-22.427	3.266	0.000
y	3.266	-29.763	0.000
z	0.000	0.000	-21.753

Traceless
	x	y	z
x	3.331	3.266	0.000
y	3.266	-7.673	0.000
z	0.000	0.000	4.342

Polar
3z²-r²	8.684
x²-y²	7.336
xy	3.266
xz	0.000
yz	0.000

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

	x	y	z
x	4.459	-0.066	0.000
y	-0.066	4.715	0.000
z	0.000	0.000	4.077

<r²> (average value of r²) Å²

<r²>	88.960
(<r²>)^1/2	9.432

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-278.410066
Energy at 298.15K
HF Energy	-278.410066
Nuclear repulsion energy	127.306917

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	2984	12.18
2	A	3043	2944	37.97
3	A	1485	1437	0.78
4	A	1428	1382	9.01
5	A	1299	1257	3.06
6	A	1123	1086	1.63
7	A	1096	1060	92.91
8	A	864	836	25.65
9	A	324	313	0.46
10	A	148	144	3.85
11	B	3098	2997	31.66
12	B	3032	2934	7.46
13	B	1485	1437	9.60
14	B	1398	1353	6.81
15	B	1256	1215	6.44
16	B	1073	1038	54.46
17	B	898	868	50.83
18	B	495	479	16.57

Unscaled Zero Point Vibrational Energy (zpe) 13314.4 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 12881.7 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-pVTZ

A	B	C
0.58105	0.16450	0.14445

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.702	0.509
C2	-0.269	-0.702	0.509
F3	-0.269	1.438	-0.544
F4	0.269	-1.438	-0.544
H5	-0.005	1.200	1.442
H6	1.354	0.703	0.397
H7	0.005	-1.200	1.442
H8	-1.354	-0.703	0.397

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5027	1.3928	2.3847	1.0927	1.0910	2.1348	2.1490
C2	1.5027		2.3847	1.3928	2.1348	2.1490	1.0927	1.0910
F3	1.3928	2.3847		2.9261	2.0170	2.0147	3.3135	2.5776
F4	2.3847	1.3928	2.9261		3.3135	2.5776	2.0170	2.0147
H5	1.0927	2.1348	2.0170	3.3135		1.7855	2.4009	2.5560
H6	1.0910	2.1490	2.0147	2.5776	1.7855		2.5560	3.0509
H7	2.1348	1.0927	3.3135	2.0170	2.4009	2.5560		1.7855
H8	2.1490	1.0910	2.5776	2.0147	2.5560	3.0509	1.7855

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	110.831	C1	C2	H7	109.665
C1	C2	H8	110.899	C2	C1	F3	110.831
C2	C1	H5	109.665	C2	C1	H6	110.899
F3	C1	H5	107.875	F3	C1	H6	107.797
F4	C2	H7	107.875	F4	C2	H8	107.797
H5	C1	H6	109.705	H7	C2	H8	109.705

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.022
2	C	-0.022
3	F	-0.432
4	F	-0.432
5	H	0.239
6	H	0.215
7	H	0.239
8	H	0.215

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	2.767	2.767
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.990	1.790	0.000
y	1.790	-26.653	0.000
z	0.000	0.000	-22.724

Traceless
	x	y	z
x	2.698	1.790	0.000
y	1.790	-4.296	0.000
z	0.000	0.000	1.598

Polar
3z²-r²	3.196
x²-y²	4.663
xy	1.790
xz	0.000
yz	0.000

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

	x	y	z
x	4.245	0.038	0.000
y	0.038	4.662	0.000
z	0.000	0.000	4.446

<r²> (average value of r²) Å²

<r²>	80.601
(<r²>)^1/2	8.978

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

using model chemistry: B3LYP/aug-cc-pVTZ

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-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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