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 BLYP/cc-pVTZ

	hartrees
Energy at 0K	-278.339128
Energy at 298.15K
HF Energy	-278.339128
Nuclear repulsion energy	124.103276

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2967	2958	0.00
2	A_g	1474	1470	0.00
3	A_g	1396	1392	0.00
4	A_g	1035	1032	0.00
5	A_g	986	983	0.00
6	A_g	436	435	0.00
7	A_u	3033	3024	57.05
8	A_u	1187	1184	2.70
9	A_u	798	796	0.00
10	A_u	106	106	11.86
11	B_g	3006	2997	0.00
12	B_g	1263	1259	0.00
13	B_g	1138	1135	0.00
14	B_u	2974	2965	63.38
15	B_u	1487	1483	1.37
16	B_u	1323	1319	5.98
17	B_u	997	994	189.75
18	B_u	268	267	18.04

Unscaled Zero Point Vibrational Energy (zpe) 12937.2 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 12898.4 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 BLYP/cc-pVTZ

A	B	C
1.05124	0.12560	0.11726

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.430	0.631	0.000
C2	-0.430	-0.631	0.000
F3	-0.430	1.750	0.000
F4	0.430	-1.750	0.000
H5	1.060	0.678	0.897
H6	1.060	0.678	-0.897
H7	-1.060	-0.678	0.897
H8	-1.060	-0.678	-0.897

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5269	1.4115	2.3808	1.0971	1.0971	2.1765	2.1765
C2	1.5269		2.3808	1.4115	2.1765	2.1765	1.0971	1.0971
F3	1.4115	2.3808		3.6041	2.0431	2.0431	2.6638	2.6638
F4	2.3808	1.4115	3.6041		2.6638	2.6638	2.0431	2.0431
H5	1.0971	2.1765	2.0431	2.6638		1.7942	2.5162	3.0903
H6	1.0971	2.1765	2.0431	2.6638	1.7942		3.0903	2.5162
H7	2.1765	1.0971	2.6638	2.0431	2.5162	3.0903		1.7942
H8	2.1765	1.0971	2.6638	2.0431	3.0903	2.5162	1.7942

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	108.173	C1	C2	H7	111.027
C1	C2	H8	111.027	C2	C1	F3	108.173
C2	C1	H5	111.027	C2	C1	H6	111.027
F3	C1	H5	108.409	F3	C1	H6	108.409
F4	C2	H7	108.409	F4	C2	H8	108.409
H5	C1	H6	109.708	H7	C2	H8	109.708

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.115
2	C	0.115
3	F	-0.240
4	F	-0.240
5	H	0.063
6	H	0.063
7	H	0.063
8	H	0.063

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	-22.336	2.785	0.000
y	2.785	-29.189	0.000
z	0.000	0.000	-21.887

Traceless
	x	y	z
x	3.202	2.785	0.000
y	2.785	-7.077	0.000
z	0.000	0.000	3.876

Polar
3z²-r²	7.751
x²-y²	6.853
xy	2.785
xz	0.000
yz	0.000

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

	x	y	z
x	4.181	0.009	0.000
y	0.009	4.352	0.000
z	0.000	0.000	3.841

<r²> (average value of r²) Å²

<r²>	90.282
(<r²>)^1/2	9.502

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-278.340601
Energy at 298.15K
HF Energy	-278.340601
Nuclear repulsion energy	126.093082

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2996	2987	14.16
2	A	2955	2947	45.62
3	A	1447	1443	0.21
4	A	1384	1380	8.63
5	A	1260	1256	1.41
6	A	1088	1085	0.72
7	A	1041	1038	80.30
8	A	832	829	26.18
9	A	313	312	0.35
10	A	143	143	3.41
11	B	3011	3002	43.98
12	B	2944	2935	9.30
13	B	1446	1442	7.02
14	B	1365	1361	6.93
15	B	1217	1213	4.34
16	B	1028	1025	39.38
17	B	866	863	52.09
18	B	477	476	15.25

Unscaled Zero Point Vibrational Energy (zpe) 12905.9 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 12867.2 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 BLYP/cc-pVTZ

A	B	C
0.57207	0.16086	0.14145

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.273	0.705	0.512
C2	-0.273	-0.705	0.512
F3	-0.273	1.456	-0.547
F4	0.273	-1.456	-0.547
H5	0.003	1.204	1.456
H6	1.365	0.700	0.396
H7	-0.003	-1.204	1.456
H8	-1.365	-0.700	0.396

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5125	1.4086	2.4073	1.1004	1.0980	2.1475	2.1608
C2	1.5125		2.4073	1.4086	2.1475	2.1608	1.1004	1.0980
F3	1.4086	2.4073		2.9632	2.0375	2.0353	3.3408	2.5945
F4	2.4073	1.4086	2.9632		3.3408	2.5945	2.0375	2.0353
H5	1.1004	2.1475	2.0375	3.3408		1.7970	2.4081	2.5728
H6	1.0980	2.1608	2.0353	2.5945	1.7970		2.5728	3.0672
H7	2.1475	1.1004	3.3408	2.0375	2.4081	2.5728		1.7970
H8	2.1608	1.0980	2.5945	2.0353	2.5728	3.0672	1.7970

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	110.950	C1	C2	H7	109.539
C1	C2	H8	110.738	C2	C1	F3	110.950
C2	C1	H5	109.539	C2	C1	H6	110.738
F3	C1	H5	107.964	F3	C1	H6	107.937
F4	C2	H7	107.964	F4	C2	H8	107.937
H5	C1	H6	109.653	H7	C2	H8	109.653

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.129
2	C	0.129
3	F	-0.236
4	F	-0.236
5	H	0.045
6	H	0.061
7	H	0.045
8	H	0.061

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	2.533	2.533
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.029	1.576	0.000
y	1.576	-26.433	0.000
z	0.000	0.000	-22.580

Traceless
	x	y	z
x	2.478	1.576	0.000
y	1.576	-4.129	0.000
z	0.000	0.000	1.651

Polar
3z²-r²	3.303
x²-y²	4.405
xy	1.576
xz	0.000
yz	0.000

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

	x	y	z
x	4.004	0.080	0.000
y	0.080	4.380	0.000
z	0.000	0.000	4.142

<r²> (average value of r²) Å²

<r²>	81.861
(<r²>)^1/2	9.048

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

using model chemistry: BLYP/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: BLYP/cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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