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 B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-278.364235
Energy at 298.15K
HF Energy	-278.364235
Nuclear repulsion energy	125.307146

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 B3LYPultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3056	2953	0.00	216.51	0.09	0.16
2	A_g	1530	1479	0.00	17.99	0.74	0.85
3	A_g	1471	1421	0.00	3.80	0.47	0.64
4	A_g	1085	1048	0.00	6.39	0.40	0.58
5	A_g	1055	1020	0.00	8.60	0.66	0.80
6	A_g	456	441	0.00	3.21	0.52	0.69
7	A_u	3125	3020	74.52	0.00	0.00	0.00
8	A_u	1244	1202	3.62	0.00	0.00	0.00
9	A_u	827	799	0.09	0.00	0.00	0.00
10	A_u	127	123	13.79	0.00	0.00	0.00
11	B_g	3098	2993	0.00	137.06	0.75	0.86
12	B_g	1312	1268	0.00	15.09	0.75	0.86
13	B_g	1187	1147	0.00	4.97	0.75	0.86
14	B_u	3062	2958	73.06	0.00	0.00	0.00
15	B_u	1542	1490	2.20	0.00	0.00	0.00
16	B_u	1377	1331	11.92	0.00	0.00	0.00
17	B_u	1064	1028	208.60	0.00	0.00	0.00
18	B_u	279	270	20.34	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13447.7 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 12994.5 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 B3LYPultrafine/6-311G*

A	B	C
1.06716	0.12822	0.11969

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.628	0.000
C2	-0.425	-0.628	0.000
F3	-0.425	1.731	0.000
F4	0.425	-1.731	0.000
H5	1.054	0.673	0.893
H6	1.054	0.673	-0.893
H7	-1.054	-0.673	0.893
H8	-1.054	-0.673	-0.893

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5169	1.3930	2.3591	1.0928	1.0928	2.1627	2.1627
C2	1.5169		2.3591	1.3930	2.1627	2.1627	1.0928	1.0928
F3	1.3930	2.3591		3.5652	2.0262	2.0262	2.6402	2.6402
F4	2.3591	1.3930	3.5652		2.6402	2.6402	2.0262	2.0262
H5	1.0928	2.1627	2.0262	2.6402		1.7853	2.5009	3.0727
H6	1.0928	2.1627	2.0262	2.6402	1.7853		3.0727	2.5009
H7	2.1627	1.0928	2.6402	2.0262	2.5009	3.0727		1.7853
H8	2.1627	1.0928	2.6402	2.0262	3.0727	2.5009	1.7853

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	108.257	C1	C2	H7	110.888
C1	C2	H8	110.888	C2	C1	F3	108.257
C2	C1	H5	110.888	C2	C1	H6	110.888
F3	C1	H5	108.599	F3	C1	H6	108.599
F4	C2	H7	108.599	F4	C2	H8	108.599
H5	C1	H6	109.540	H7	C2	H8	109.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.128
2	C	-0.128
3	F	-0.275
4	F	-0.275
5	H	0.201
6	H	0.201
7	H	0.201
8	H	0.201

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	-22.064	2.849	0.000
y	2.849	-29.266	0.000
z	0.000	0.000	-21.482

Traceless
	x	y	z
x	3.310	2.849	0.000
y	2.849	-7.493	0.000
z	0.000	0.000	4.183

Polar
3z²-r²	8.365
x²-y²	7.202
xy	2.849
xz	0.000
yz	0.000

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

	x	y	z
x	3.642	0.040	0.000
y	0.040	3.614	0.000
z	0.000	0.000	3.385

<r²> (average value of r²) Å²

<r²>	88.701
(<r²>)^1/2	9.418

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-278.364772
Energy at 298.15K
HF Energy	-278.364772
Nuclear repulsion energy	127.367008

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 B3LYPultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3090	2986	22.00	109.57	0.73	0.84
2	A	3047	2945	44.66	184.97	0.02	0.04
3	A	1508	1457	0.00	1.74	0.73	0.84
4	A	1453	1404	15.78	4.62	0.47	0.64
5	A	1315	1270	1.91	18.60	0.72	0.84
6	A	1138	1099	1.32	0.79	0.12	0.21
7	A	1103	1066	86.62	3.99	0.75	0.86
8	A	872	843	29.30	4.84	0.28	0.43
9	A	327	316	0.33	0.48	0.42	0.59
10	A	150	145	3.81	0.07	0.74	0.85
11	B	3104	3000	56.26	12.41	0.75	0.86
12	B	3035	2933	15.87	44.11	0.75	0.86
13	B	1506	1455	8.31	13.47	0.75	0.86
14	B	1423	1375	10.64	1.04	0.75	0.86
15	B	1269	1226	4.76	5.42	0.75	0.86
16	B	1084	1047	45.10	3.38	0.75	0.86
17	B	906	876	49.43	3.79	0.75	0.86
18	B	496	479	16.94	0.72	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13412.7 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 12960.7 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 B3LYPultrafine/6-311G*

A	B	C
0.57884	0.16532	0.14494

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.703	0.510
C2	-0.268	-0.703	0.510
F3	-0.268	1.433	-0.545
F4	0.268	-1.433	-0.545
H5	-0.005	1.207	1.444
H6	1.356	0.698	0.401
H7	0.005	-1.207	1.444
H8	-1.356	-0.698	0.401

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5051	1.3909	2.3827	1.0955	1.0935	2.1421	2.1479
C2	1.5051		2.3827	1.3909	2.1421	2.1479	1.0955	1.0935
F3	1.3909	2.3827		2.9157	2.0193	2.0185	3.3166	2.5728
F4	2.3827	1.3909	2.9157		3.3166	2.5728	2.0193	2.0185
H5	1.0955	2.1421	2.0193	3.3166		1.7890	2.4134	2.5574
H6	1.0935	2.1479	2.0185	2.5728	1.7890		2.5574	3.0504
H7	2.1421	1.0955	3.3166	2.0193	2.4134	2.5574		1.7890
H8	2.1479	1.0935	2.5728	2.0185	2.5574	3.0504	1.7890

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	110.659	C1	C2	H7	109.906
C1	C2	H8	110.492	C2	C1	F3	110.659
C2	C1	H5	109.906	C2	C1	H6	110.492
F3	C1	H5	108.020	F3	C1	H6	108.081
F4	C2	H7	108.020	F4	C2	H8	108.081
H5	C1	H6	109.625	H7	C2	H8	109.625

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.121
2	C	-0.121
3	F	-0.271
4	F	-0.271
5	H	0.188
6	H	0.203
7	H	0.188
8	H	0.203

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	2.704	2.704
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.674	1.551	0.000
y	1.551	-26.314	0.000
z	0.000	0.000	-22.237

Traceless
	x	y	z
x	2.601	1.551	0.000
y	1.551	-4.358	0.000
z	0.000	0.000	1.757

Polar
3z²-r²	3.513
x²-y²	4.640
xy	1.551
xz	0.000
yz	0.000

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

	x	y	z
x	3.512	0.067	0.000
y	0.067	3.688	0.000
z	0.000	0.000	3.562

<r²> (average value of r²) Å²

<r²>	80.205
(<r²>)^1/2	8.956

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

using model chemistry: B3LYPultrafine/6-311G*

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: B3LYPultrafine/6-311G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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