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 TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-278.295873
Energy at 298.15K
HF Energy	-278.295873
Nuclear repulsion energy	125.656170

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 TPSSh/6-31G(2df,p)

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	3034	2927	0.00	201.88	0.08	0.16
2	A_g	1527	1474	0.00	18.26	0.71	0.83
3	A_g	1455	1404	0.00	3.11	0.68	0.81
4	A_g	1084	1046	0.00	7.99	0.55	0.71
5	A_g	1074	1037	0.00	6.83	0.31	0.48
6	A_g	454	438	0.00	2.69	0.47	0.64
7	A_u	3103	2994	75.43	0.00	0.00	0.00
8	A_u	1235	1192	3.19	0.00	0.00	0.00
9	A_u	802	774	0.03	0.00	0.00	0.00
10	A_u	121	117	9.77	0.00	0.00	0.00
11	B_g	3075	2968	0.00	125.82	0.75	0.86
12	B_g	1299	1253	0.00	15.30	0.75	0.86
13	B_g	1186	1145	0.00	4.27	0.75	0.86
14	B_u	3039	2932	71.23	0.00	0.00	0.00
15	B_u	1538	1484	1.47	0.00	0.00	0.00
16	B_u	1368	1320	14.60	0.00	0.00	0.00
17	B_u	1098	1059	179.63	0.00	0.00	0.00
18	B_u	259	250	14.81	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13375.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12907.3 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 TPSSh/6-31G(2df,p)

A	B	C
1.06535	0.12916	0.12048

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.424	0.632	0.000
C2	-0.424	-0.632	0.000
F3	-0.424	1.723	0.000
F4	0.424	-1.723	0.000
H5	1.059	0.670	0.893
H6	1.059	0.670	-0.893
H7	-1.059	-0.670	0.893
H8	-1.059	-0.670	-0.893

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5227	1.3820	2.3556	1.0958	1.0958	2.1660	2.1660
C2	1.5227		2.3556	1.3820	2.1660	2.1660	1.0958	1.0958
F3	1.3820	2.3556		3.5495	2.0260	2.0260	2.6321	2.6321
F4	2.3556	1.3820	3.5495		2.6321	2.6321	2.0260	2.0260
H5	1.0958	2.1660	2.0260	2.6321		1.7851	2.5059	3.0767
H6	1.0958	2.1660	2.0260	2.6321	1.7851		3.0767	2.5059
H7	2.1660	1.0958	2.6321	2.0260	2.5059	3.0767		1.7851
H8	2.1660	1.0958	2.6321	2.0260	3.0767	2.5059	1.7851

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	108.287	C1	C2	H7	110.564
C1	C2	H8	110.564	C2	C1	F3	108.287
C2	C1	H5	110.564	C2	C1	H6	110.564
F3	C1	H5	109.160	F3	C1	H6	109.160
F4	C2	H7	109.160	F4	C2	H8	109.160
H5	C1	H6	109.078	H7	C2	H8	109.078

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.102
2	C	-0.102
3	F	-0.169
4	F	-0.169
5	H	0.135
6	H	0.135
7	H	0.135
8	H	0.135

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

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

	x	y	z
x	3.824	0.031	0.000
y	0.031	3.886	0.000
z	0.000	0.000	3.651

<r²> (average value of r²) Å²

<r²>	87.804
(<r²>)^1/2	9.370

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-278.296838
Energy at 298.15K
HF Energy	-278.296838
Nuclear repulsion energy	127.964749

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 TPSSh/6-31G(2df,p)

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	3070	2962	23.53	100.23	0.74	0.85
2	A	3027	2921	42.58	176.50	0.02	0.05
3	A	1508	1455	0.30	2.52	0.59	0.74
4	A	1442	1392	13.43	4.14	0.66	0.79
5	A	1302	1256	1.57	17.29	0.71	0.83
6	A	1142	1102	19.55	1.45	0.11	0.20
7	A	1118	1079	65.42	3.45	0.75	0.86
8	A	874	843	16.71	6.64	0.25	0.40
9	A	310	299	0.33	0.21	0.34	0.51
10	A	138	133	2.59	0.03	0.75	0.86
11	B	3085	2977	59.05	13.67	0.75	0.86
12	B	3015	2909	18.04	41.04	0.75	0.86
13	B	1503	1451	5.18	13.01	0.75	0.86
14	B	1416	1366	11.75	1.11	0.75	0.86
15	B	1264	1220	5.02	4.72	0.75	0.86
16	B	1102	1063	40.36	2.68	0.75	0.86
17	B	908	877	33.56	3.35	0.75	0.86
18	B	483	466	12.61	0.44	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13352.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12885.1 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 TPSSh/6-31G(2df,p)

A	B	C
0.57102	0.16989	0.14751

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.261	0.710	0.517
C2	-0.261	-0.710	0.517
F3	-0.261	1.407	-0.553
F4	0.261	-1.407	-0.553
H5	-0.032	1.213	1.447
H6	1.355	0.710	0.434
H7	0.032	-1.213	1.447
H8	-1.355	-0.710	0.434

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5122	1.3800	2.3717	1.0980	1.0964	2.1482	2.1521
C2	1.5122		2.3717	1.3800	2.1482	2.1521	1.0980	1.0964
F3	1.3800	2.3717		2.8623	2.0233	2.0181	3.3095	2.5790
F4	2.3717	1.3800	2.8623		3.3095	2.5790	2.0233	2.0181
H5	1.0980	2.1482	2.0233	3.3095		1.7891	2.4264	2.5441
H6	1.0964	2.1521	2.0181	2.5790	1.7891		2.5441	3.0583
H7	2.1482	1.0980	3.3095	2.0233	2.4264	2.5441		1.7891
H8	2.1521	1.0964	2.5790	2.0181	2.5441	3.0583	1.7891

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	110.093	C1	C2	H7	109.754
C1	C2	H8	110.161	C2	C1	F3	110.093
C2	C1	H5	109.754	C2	C1	H6	110.161
F3	C1	H5	108.944	F3	C1	H6	108.624
F4	C2	H7	108.944	F4	C2	H8	108.624
H5	C1	H6	109.236	H7	C2	H8	109.236

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.089
2	C	-0.089
3	F	-0.170
4	F	-0.170
5	H	0.123
6	H	0.136
7	H	0.123
8	H	0.136

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	2.329	2.329
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	3.720	0.052	0.000
y	0.052	3.958	0.000
z	0.000	0.000	3.804

<r²> (average value of r²) Å²

<r²>	78.853
(<r²>)^1/2	8.880

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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