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 B1B95/TZVP

	hartrees
Energy at 0K	-278.309247
Energy at 298.15K
HF Energy	-278.309247
Nuclear repulsion energy	126.063045

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 B1B95/TZVP

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	3082	2949	0.00	239.23	0.07	0.14
2	A_g	1519	1453	0.00	14.01	0.74	0.85
3	A_g	1465	1402	0.00	3.12	0.59	0.75
4	A_g	1099	1052	0.00	8.36	0.62	0.76
5	A_g	1085	1038	0.00	7.13	0.41	0.58
6	A_g	462	442	0.00	3.24	0.49	0.66
7	A_u	3157	3021	46.78	0.00	0.00	0.00
8	A_u	1249	1195	4.04	0.00	0.00	0.00
9	A_u	822	787	0.00	0.00	0.00	0.00
10	A_u	116	111	14.54	0.00	0.00	0.00
11	B_g	3130	2995	0.00	123.01	0.75	0.86
12	B_g	1308	1251	0.00	16.29	0.75	0.86
13	B_g	1184	1133	0.00	3.29	0.75	0.86
14	B_u	3089	2956	56.74	0.00	0.00	0.00
15	B_u	1529	1463	4.20	0.00	0.00	0.00
16	B_u	1374	1315	9.51	0.00	0.00	0.00
17	B_u	1095	1048	222.79	0.00	0.00	0.00
18	B_u	278	266	21.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13520.4 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 12937.7 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 B1B95/TZVP

A	B	C
1.07863	0.12980	0.12117

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

Geometric Data calculated at B1B95/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.626	0.000
C2	-0.422	-0.626	0.000
F3	-0.422	1.720	0.000
F4	0.422	-1.720	0.000
H5	1.049	0.670	0.890
H6	1.049	0.670	-0.890
H7	-1.049	-0.670	0.890
H8	-1.049	-0.670	-0.890

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5102	1.3820	2.3461	1.0893	1.0893	2.1533	2.1533
C2	1.5102		2.3461	1.3820	2.1533	2.1533	1.0893	1.0893
F3	1.3820	2.3461		3.5422	2.0146	2.0146	2.6264	2.6264
F4	2.3461	1.3820	3.5422		2.6264	2.6264	2.0146	2.0146
H5	1.0893	2.1533	2.0146	2.6264		1.7794	2.4899	3.0604
H6	1.0893	2.1533	2.0146	2.6264	1.7794		3.0604	2.4899
H7	2.1533	1.0893	2.6264	2.0146	2.4899	3.0604		1.7794
H8	2.1533	1.0893	2.6264	2.0146	3.0604	2.4899	1.7794

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	108.345	C1	C2	H7	110.820
C1	C2	H8	110.820	C2	C1	F3	108.345
C2	C1	H5	110.820	C2	C1	H6	110.820
F3	C1	H5	108.636	F3	C1	H6	108.636
F4	C2	H7	108.636	F4	C2	H8	108.636
H5	C1	H6	109.522	H7	C2	H8	109.522

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.003
2	C	0.003
3	F	-0.240
4	F	-0.240
5	H	0.118
6	H	0.118
7	H	0.118
8	H	0.118

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	-22.072	3.222	0.000
y	3.222	-29.568	0.000
z	0.000	0.000	-21.467

Traceless
	x	y	z
x	3.446	3.222	0.000
y	3.222	-7.798	0.000
z	0.000	0.000	4.353

Polar
3z²-r²	8.705
x²-y²	7.496
xy	3.222
xz	0.000
yz	0.000

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

	x	y	z
x	3.835	-0.013	0.000
y	-0.013	3.895	0.000
z	0.000	0.000	3.599

<r²> (average value of r²) Å²

<r²>	87.891
(<r²>)^1/2	9.375

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-278.310666
Energy at 298.15K
HF Energy	-278.310666
Nuclear repulsion energy	128.048683

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 B1B95/TZVP

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	3123	2989	15.14	97.17	0.74	0.85
2	A	3075	2943	34.69	216.33	0.02	0.04
3	A	1492	1428	0.01	1.73	0.64	0.78
4	A	1452	1389	16.41	3.62	0.55	0.71
5	A	1318	1261	2.30	17.04	0.72	0.84
6	A	1137	1088	51.04	2.33	0.33	0.49
7	A	1133	1084	45.44	2.80	0.71	0.83
8	A	880	842	26.77	4.73	0.27	0.42
9	A	325	311	0.29	0.55	0.34	0.51
10	A	153	146	4.29	0.12	0.67	0.80
11	B	3137	3001	34.79	12.46	0.75	0.86
12	B	3066	2933	9.51	38.13	0.75	0.86
13	B	1490	1425	10.16	10.93	0.75	0.86
14	B	1411	1350	9.45	1.26	0.75	0.86
15	B	1275	1220	4.90	4.70	0.75	0.86
16	B	1106	1058	62.07	3.81	0.75	0.86
17	B	913	873	43.06	3.46	0.75	0.86
18	B	497	475	16.59	0.66	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13490.3 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 12908.9 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 B1B95/TZVP

A	B	C
0.59013	0.16608	0.14597

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

Geometric Data calculated at B1B95/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.700	0.503
C2	-0.266	-0.700	0.503
F3	-0.266	1.432	-0.539
F4	0.266	-1.432	-0.539
H5	-0.009	1.190	1.439
H6	1.351	0.696	0.399
H7	0.009	-1.190	1.439
H8	-1.351	-0.696	0.399

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4968	1.3799	2.3723	1.0918	1.0901	2.1244	2.1385
C2	1.4968		2.3723	1.3799	2.1244	2.1385	1.0918	1.0901
F3	1.3799	2.3723		2.9119	2.0094	2.0082	3.2956	2.5662
F4	2.3723	1.3799	2.9119		3.2956	2.5662	2.0094	2.0082
H5	1.0918	2.1244	2.0094	3.2956		1.7816	2.3800	2.5381
H6	1.0901	2.1385	2.0082	2.5662	1.7816		2.5381	3.0395
H7	2.1244	1.0918	3.2956	2.0094	2.3800	2.5381		1.7816
H8	2.1385	1.0901	2.5662	2.0082	2.5381	3.0395	1.7816

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	111.045	C1	C2	H7	109.305
C1	C2	H8	110.530	C2	C1	F3	111.045
C2	C1	H5	109.305	C2	C1	H6	110.530
F3	C1	H5	108.209	F3	C1	H6	108.222
F4	C2	H7	108.209	F4	C2	H8	108.222
H5	C1	H6	109.483	H7	C2	H8	109.483

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.008
2	C	0.008
3	F	-0.233
4	F	-0.233
5	H	0.104
6	H	0.122
7	H	0.104
8	H	0.122

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	2.839	2.839
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.670	1.769	0.000
y	1.769	-26.435	0.000
z	0.000	0.000	-22.375

Traceless
	x	y	z
x	2.735	1.769	0.000
y	1.769	-4.412	0.000
z	0.000	0.000	1.677

Polar
3z²-r²	3.354
x²-y²	4.765
xy	1.769
xz	0.000
yz	0.000

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

	x	y	z
x	3.715	0.031	0.000
y	0.031	3.918	0.000
z	0.000	0.000	3.818

<r²> (average value of r²) Å²

<r²>	79.732
(<r²>)^1/2	8.929

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

using model chemistry: B1B95/TZVP

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: B1B95/TZVP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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