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 PBEPBEultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-278.030589
Energy at 298.15K
HF Energy	-278.030589
Nuclear repulsion energy	124.067563

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 PBEPBEultrafine/daug-cc-pVDZ

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	2985	2985	0.00	278.65	0.05	0.10
2	A_g	1432	1432	0.00	7.93	0.72	0.83
3	A_g	1362	1362	0.00	2.83	0.57	0.72
4	A_g	1062	1062	0.00	5.68	0.35	0.51
5	A_g	998	998	0.00	11.04	0.42	0.59
6	A_g	438	438	0.00	2.88	0.35	0.52
7	A_u	3065	3065	39.98	0.00	0.00	0.00
8	A_u	1166	1166	2.78	0.00	0.00	0.00
9	A_u	779	779	0.13	0.00	0.00	0.00
10	A_u	103	103	11.83	0.00	0.00	0.00
11	B_g	3040	3040	0.00	123.12	0.75	0.86
12	B_g	1236	1236	0.00	7.19	0.75	0.86
13	B_g	1113	1113	0.00	1.44	0.75	0.86
14	B_u	2992	2992	57.94	0.00	0.00	0.00
15	B_u	1439	1439	3.83	0.00	0.00	0.00
16	B_u	1277	1277	3.51	0.00	0.00	0.00
17	B_u	1010	1010	207.86	0.00	0.00	0.00
18	B_u	267	267	17.98	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12880.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12880.2 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 PBEPBEultrafine/daug-cc-pVDZ

A	B	C
1.04348	0.12604	0.11765

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

Geometric Data calculated at PBEPBEultrafine/daug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.431	0.628	0.000
C2	-0.431	-0.628	0.000
F3	-0.431	1.746	0.000
F4	0.431	-1.746	0.000
H5	1.063	0.682	0.906
H6	1.063	0.682	-0.906
H7	-1.063	-0.682	0.906
H8	-1.063	-0.682	-0.906

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5228	1.4118	2.3743	1.1063	1.1063	2.1838	2.1838
C2	1.5228		2.3743	1.4118	2.1838	2.1838	1.1063	1.1063
F3	1.4118	2.3743		3.5975	2.0457	2.0457	2.6682	2.6682
F4	2.3743	1.4118	3.5975		2.6682	2.6682	2.0457	2.0457
H5	1.1063	2.1838	2.0457	2.6682		1.8121	2.5264	3.1091
H6	1.1063	2.1838	2.0457	2.6682	1.8121		3.1091	2.5264
H7	2.1838	1.1063	2.6682	2.0457	2.5264	3.1091		1.8121
H8	2.1838	1.1063	2.6682	2.0457	3.1091	2.5264	1.8121

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	107.949	C1	C2	H7	111.340
C1	C2	H8	111.340	C2	C1	F3	107.949
C2	C1	H5	111.340	C2	C1	H6	111.340
F3	C1	H5	108.051	F3	C1	H6	108.051
F4	C2	H7	108.051	F4	C2	H8	108.051
H5	C1	H6	109.974	H7	C2	H8	109.974

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.236
2	C	1.236
3	F	-0.549
4	F	-0.549
5	H	-0.344
6	H	-0.344
7	H	-0.344
8	H	-0.344

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	-22.602	3.096	0.000
y	3.096	-29.658	0.000
z	0.000	0.000	-21.961

Traceless
	x	y	z
x	3.208	3.096	0.000
y	3.096	-7.377	0.000
z	0.000	0.000	4.169

Polar
3z²-r²	8.338
x²-y²	7.056
xy	3.096
xz	0.000
yz	0.000

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

	x	y	z
x	4.775	-0.067	0.000
y	-0.067	5.060	0.000
z	0.000	0.000	4.351

<r²> (average value of r²) Å²

<r²>	90.315
(<r²>)^1/2	9.503

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-278.032694
Energy at 298.15K
HF Energy	-278.032694
Nuclear repulsion energy	126.035249

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 PBEPBEultrafine/daug-cc-pVDZ

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	3032	3032	11.28	101.37	0.73	0.84
2	A	2976	2976	40.54	264.28	0.01	0.02
3	A	1401	1401	1.95	1.52	0.66	0.80
4	A	1356	1356	8.89	1.81	0.40	0.58
5	A	1240	1240	2.27	9.41	0.65	0.79
6	A	1080	1080	12.39	1.11	0.41	0.58
7	A	1059	1059	74.49	3.56	0.34	0.50
8	A	836	836	25.82	6.16	0.17	0.29
9	A	310	310	0.52	0.54	0.29	0.44
10	A	145	145	3.33	0.16	0.75	0.86
11	B	3044	3044	30.12	13.65	0.75	0.86
12	B	2967	2967	8.44	37.19	0.75	0.86
13	B	1398	1398	10.19	7.91	0.75	0.86
14	B	1313	1313	5.01	0.03	0.75	0.86
15	B	1193	1193	5.14	2.18	0.75	0.86
16	B	1024	1024	59.33	3.88	0.75	0.86
17	B	855	855	44.65	2.72	0.75	0.86
18	B	473	473	14.42	0.52	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12850.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12850.5 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 PBEPBEultrafine/daug-cc-pVDZ

A	B	C
0.56952	0.16143	0.14175

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

Geometric Data calculated at PBEPBEultrafine/daug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.271	0.703	0.514
C2	-0.271	-0.703	0.514
F3	-0.271	1.453	-0.549
F4	0.271	-1.453	-0.549
H5	-0.009	1.209	1.460
H6	1.372	0.706	0.397
H7	0.009	-1.209	1.460
H8	-1.372	-0.706	0.397

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5080	1.4091	2.4042	1.1090	1.1070	2.1497	2.1684
C2	1.5080		2.4042	1.4091	2.1497	2.1684	1.1090	1.1070
F3	1.4091	2.4042		2.9567	2.0411	2.0382	3.3467	2.6018
F4	2.4042	1.4091	2.9567		3.3467	2.6018	2.0411	2.0382
H5	1.1090	2.1497	2.0411	3.3467		1.8138	2.4172	2.5800
H6	1.1070	2.1684	2.0382	2.6018	1.8138		2.5800	3.0865
H7	2.1497	1.1090	3.3467	2.0411	2.4172	2.5800		1.8138
H8	2.1684	1.1070	2.6018	2.0382	2.5800	3.0865	1.8138

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	110.961	C1	C2	H7	109.516
C1	C2	H8	111.116	C2	C1	F3	110.961
C2	C1	H5	109.516	C2	C1	H6	111.116
F3	C1	H5	107.702	F3	C1	H6	107.597
F4	C2	H7	107.702	F4	C2	H8	107.597
H5	C1	H6	109.871	H7	C2	H8	109.871

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.302
2	C	1.302
3	F	-0.438
4	F	-0.438
5	H	-0.466
6	H	-0.398
7	H	-0.466
8	H	-0.398

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	2.669	2.669
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.179	1.710	0.000
y	1.710	-26.750	0.000
z	0.000	0.000	-22.830

Traceless
	x	y	z
x	2.611	1.710	0.000
y	1.710	-4.246	0.000
z	0.000	0.000	1.635

Polar
3z²-r²	3.269
x²-y²	4.571
xy	1.710
xz	0.000
yz	0.000

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

	x	y	z
x	4.540	0.052	0.000
y	0.052	5.028	0.000
z	0.000	0.000	4.764

<r²> (average value of r²) Å²

<r²>	81.954
(<r²>)^1/2	9.053

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

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: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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