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 B3LYP/CEP-121G

	hartrees
Energy at 0K	-62.029692
Energy at 298.15K
HF Energy	-62.029692
Nuclear repulsion energy	70.809714

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3056	2978	0.00
2	A_g	1520	1482	0.00
3	A_g	1438	1402	0.00
4	A_g	1087	1059	0.00
5	A_g	965	941	0.00
6	A_g	428	417	0.00
7	A_u	3152	3072	58.03
8	A_u	1193	1162	3.56
9	A_u	831	809	0.05
10	A_u	105	102	21.46
11	B_g	3125	3045	0.00
12	B_g	1287	1254	0.00
13	B_g	1143	1114	0.00
14	B_u	3059	2981	58.23
15	B_u	1531	1492	5.27
16	B_u	1357	1323	6.36
17	B_u	977	952	168.48
18	B_u	264	257	30.25

Unscaled Zero Point Vibrational Energy (zpe) 13258.8 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 12920.7 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 B3LYP/CEP-121G

A	B	C
1.01706	0.12170	0.11349

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.446	0.624	0.000
C2	-0.446	-0.624	0.000
F3	-0.446	1.780	0.000
F4	0.446	-1.780	0.000
H5	1.063	0.685	0.901
H6	1.063	0.685	-0.901
H7	-1.063	-0.685	0.901
H8	-1.063	-0.685	-0.901

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5339	1.4597	2.4046	1.0940	1.0940	2.1913	2.1913
C2	1.5339		2.4046	1.4597	2.1913	2.1913	1.0940	1.0940
F3	1.4597	2.4046		3.6705	2.0705	2.0705	2.6966	2.6966
F4	2.4046	1.4597	3.6705		2.6966	2.6966	2.0705	2.0705
H5	1.0940	2.1913	2.0705	2.6966		1.8025	2.5289	3.1056
H6	1.0940	2.1913	2.0705	2.6966	1.8025		3.1056	2.5289
H7	2.1913	1.0940	2.6966	2.0705	2.5289	3.1056		1.8025
H8	2.1913	1.0940	2.6966	2.0705	3.1056	2.5289	1.8025

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	106.859	C1	C2	H7	111.901
C1	C2	H8	111.901	C2	C1	F3	106.859
C2	C1	H5	111.901	C2	C1	H6	111.901
F3	C1	H5	107.482	F3	C1	H6	107.482
F4	C2	H7	107.482	F4	C2	H8	107.482
H5	C1	H6	110.927	H7	C2	H8	110.927

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.045
2	C	-0.045
3	F	-0.277
4	F	-0.277
5	H	0.161
6	H	0.161
7	H	0.161
8	H	0.161

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	-22.022	4.216	0.000
y	4.216	-31.859	0.000
z	0.000	0.000	-21.395

Traceless
	x	y	z
x	4.605	4.216	0.000
y	4.216	-10.151	0.000
z	0.000	0.000	5.546

Polar
3z²-r²	11.092
x²-y²	9.838
xy	4.216
xz	0.000
yz	0.000

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

	x	y	z
x	3.639	-0.198	0.000
y	-0.198	3.842	0.000
z	0.000	0.000	3.335

<r²> (average value of r²) Å²

<r²>	77.177
(<r²>)^1/2	8.785

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-62.029823
Energy at 298.15K
HF Energy	-62.029823
Nuclear repulsion energy	71.925208

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	3032	19.04
2	A	3042	2965	39.54
3	A	1493	1455	1.93
4	A	1423	1387	10.09
5	A	1264	1232	1.31
6	A	1111	1083	3.41
7	A	1062	1035	48.65
8	A	838	817	36.21
9	A	314	306	0.72
10	A	138	134	7.04
11	B	3123	3044	37.33
12	B	3028	2950	13.59
13	B	1492	1454	10.87
14	B	1402	1366	8.19
15	B	1215	1184	2.97
16	B	1036	1010	28.44
17	B	870	848	55.54
18	B	465	453	22.61

Unscaled Zero Point Vibrational Energy (zpe) 13213.4 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 12876.4 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 B3LYP/CEP-121G

A	B	C
0.55234	0.15511	0.13734

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	0.701	0.523
C2	-0.296	-0.701	0.523
F3	-0.296	1.484	-0.550
F4	0.296	-1.484	-0.550
H5	0.061	1.221	1.461
H6	1.377	0.678	0.351
H7	-0.061	-1.221	1.461
H8	-1.377	-0.678	0.351

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5213	1.4549	2.4344	1.0976	1.0950	2.1676	2.1744
C2	1.5213		2.4344	1.4549	2.1676	2.1744	1.0976	1.0950
F3	1.4549	2.4344		3.0270	2.0594	2.0642	3.3788	2.5794
F4	2.4344	1.4549	3.0270		3.3788	2.5794	2.0594	2.0642
H5	1.0976	2.1676	2.0594	3.3788		1.8054	2.4445	2.6276
H6	1.0950	2.1744	2.0642	2.5794	1.8054		2.6276	3.0693
H7	2.1676	1.0976	3.3788	2.0594	2.4445	2.6276		1.8054
H8	2.1744	1.0950	2.5794	2.0642	2.6276	3.0693	1.8054

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	109.744	C1	C2	H7	110.683
C1	C2	H8	111.387	C2	C1	F3	109.744
C2	C1	H5	110.683	C2	C1	H6	111.387
F3	C1	H5	106.739	F3	C1	H6	107.257
F4	C2	H7	106.739	F4	C2	H8	107.257
H5	C1	H6	110.859	H7	C2	H8	110.859

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.043
2	C	-0.043
3	F	-0.271
4	F	-0.271
5	H	0.144
6	H	0.170
7	H	0.144
8	H	0.170

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	3.530	3.530
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.595	2.454	0.000
y	2.454	-27.836	0.000
z	0.000	0.000	-22.437

Traceless
	x	y	z
x	3.542	2.454	0.000
y	2.454	-5.821	0.000
z	0.000	0.000	2.279

Polar
3z²-r²	4.558
x²-y²	6.242
xy	2.454
xz	0.000
yz	0.000

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

	x	y	z
x	3.486	-0.061	0.000
y	-0.061	3.737	0.000
z	0.000	0.000	3.703

<r²> (average value of r²) Å²

<r²>	70.302
(<r²>)^1/2	8.385

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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