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 B97D3/6-311G*

	hartrees
Energy at 0K	-278.215914
Energy at 298.15K
HF Energy	-278.215914
Nuclear repulsion energy	124.710013

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 B97D3/6-311G*

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	2993	2993	0.00	228.67	0.08	0.15
2	A_g	1499	1499	0.00	19.01	0.73	0.84
3	A_g	1439	1439	0.00	4.58	0.52	0.69
4	A_g	1057	1057	0.00	5.58	0.36	0.53
5	A_g	1017	1017	0.00	8.71	0.69	0.82
6	A_g	446	446	0.00	3.47	0.53	0.69
7	A_u	3065	3065	92.76	0.00	0.00	0.00
8	A_u	1219	1219	2.73	0.00	0.00	0.00
9	A_u	812	812	0.08	0.00	0.00	0.00
10	A_u	127	127	12.66	0.00	0.00	0.00
11	B_g	3036	3036	0.00	145.92	0.75	0.86
12	B_g	1287	1287	0.00	15.67	0.75	0.86
13	B_g	1163	1163	0.00	5.19	0.75	0.86
14	B_u	2999	2999	90.64	0.00	0.00	0.00
15	B_u	1511	1511	1.41	0.00	0.00	0.00
16	B_u	1351	1351	12.55	0.00	0.00	0.00
17	B_u	1028	1028	208.34	0.00	0.00	0.00
18	B_u	275	275	18.95	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13161.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13161.0 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 B97D3/6-311G*

A	B	C
1.05946	0.12689	0.11848

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

Geometric Data calculated at B97D3/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.427	0.631	0.000
C2	-0.427	-0.631	0.000
F3	-0.427	1.740	0.000
F4	0.427	-1.740	0.000
H5	1.058	0.675	0.897
H6	1.058	0.675	-0.897
H7	-1.058	-0.675	0.897
H8	-1.058	-0.675	-0.897

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5231	1.3999	2.3712	1.0976	1.0976	2.1712	2.1712
C2	1.5231		2.3712	1.3999	2.1712	2.1712	1.0976	1.0976
F3	1.3999	2.3712		3.5839	2.0354	2.0354	2.6529	2.6529
F4	2.3712	1.3999	3.5839		2.6529	2.6529	2.0354	2.0354
H5	1.0976	2.1712	2.0354	2.6529		1.7939	2.5099	3.0851
H6	1.0976	2.1712	2.0354	2.6529	1.7939		3.0851	2.5099
H7	2.1712	1.0976	2.6529	2.0354	2.5099	3.0851		1.7939
H8	2.1712	1.0976	2.6529	2.0354	3.0851	2.5099	1.7939

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	108.355	C1	C2	H7	110.839
C1	C2	H8	110.839	C2	C1	F3	108.355
C2	C1	H5	110.839	C2	C1	H6	110.839
F3	C1	H5	108.565	F3	C1	H6	108.565
F4	C2	H7	108.565	F4	C2	H8	108.565
H5	C1	H6	109.609	H7	C2	H8	109.609

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.124
2	C	-0.124
3	F	-0.263
4	F	-0.263
5	H	0.194
6	H	0.194
7	H	0.194
8	H	0.194

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	-21.970	2.726	0.000
y	2.726	-28.934	0.000
z	0.000	0.000	-21.413

Traceless
	x	y	z
x	3.204	2.726	0.000
y	2.726	-7.243	0.000
z	0.000	0.000	4.039

Polar
3z²-r²	8.079
x²-y²	6.965
xy	2.726
xz	0.000
yz	0.000

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

	x	y	z
x	3.749	0.045	0.000
y	0.045	3.758	0.000
z	0.000	0.000	3.466

<r²> (average value of r²) Å²

<r²>	89.334
(<r²>)^1/2	9.452

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B97D3/6-311G*

	hartrees
Energy at 0K	-278.216698
Energy at 298.15K
HF Energy	-278.216698
Nuclear repulsion energy	126.721484

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 B97D3/6-311G*

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	3027	3027	24.26	120.42	0.71	0.83
2	A	2982	2982	57.26	195.54	0.02	0.03
3	A	1477	1477	0.02	1.80	0.68	0.81
4	A	1421	1421	15.70	5.60	0.52	0.69
5	A	1289	1289	1.27	19.67	0.72	0.84
6	A	1113	1113	0.75	0.76	0.16	0.27
7	A	1069	1069	86.99	3.54	0.75	0.86
8	A	848	848	29.66	4.77	0.30	0.46
9	A	323	323	0.33	0.56	0.43	0.60
10	A	153	153	3.45	0.08	0.74	0.85
11	B	3043	3043	71.48	12.44	0.75	0.86
12	B	2968	2968	19.83	47.34	0.75	0.86
13	B	1473	1473	7.76	14.25	0.75	0.86
14	B	1393	1393	11.64	1.25	0.75	0.86
15	B	1242	1242	3.88	5.59	0.75	0.86
16	B	1051	1051	44.20	3.15	0.75	0.86
17	B	883	883	52.76	4.06	0.75	0.86
18	B	488	488	15.66	0.80	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13120.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13120.4 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 B97D3/6-311G*

A	B	C
0.57613	0.16299	0.14303

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

Geometric Data calculated at B97D3/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.706	0.511
C2	-0.268	-0.706	0.511
F3	-0.268	1.445	-0.547
F4	0.268	-1.445	-0.547
H5	-0.009	1.205	1.452
H6	1.361	0.702	0.404
H7	0.009	-1.205	1.452
H8	-1.361	-0.702	0.404

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5102	1.3972	2.3969	1.1009	1.0984	2.1459	2.1560
C2	1.5102		2.3969	1.3972	2.1459	2.1560	1.1009	1.0984
F3	1.3972	2.3969		2.9396	2.0293	2.0278	3.3309	2.5903
F4	2.3969	1.3972	2.9396		3.3309	2.5903	2.0293	2.0278
H5	1.1009	2.1459	2.0293	3.3309		1.7970	2.4105	2.5615
H6	1.0984	2.1560	2.0278	2.5903	1.7970		2.5615	3.0632
H7	2.1459	1.1009	3.3309	2.0293	2.4105	2.5615		1.7970
H8	2.1560	1.0984	2.5903	2.0278	2.5615	3.0632	1.7970

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	111.000	C1	C2	H7	109.542
C1	C2	H8	110.485	C2	C1	F3	111.000
C2	C1	H5	109.542	C2	C1	H6	110.485
F3	C1	H5	108.070	F3	C1	H6	108.097
F4	C2	H7	108.070	F4	C2	H8	108.097
H5	C1	H6	109.595	H7	C2	H8	109.595

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.116
2	C	-0.116
3	F	-0.260
4	F	-0.260
5	H	0.180
6	H	0.196
7	H	0.180
8	H	0.196

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	2.599	2.599
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.590	1.486	0.000
y	1.486	-26.144	0.000
z	0.000	0.000	-22.122

Traceless
	x	y	z
x	2.543	1.486	0.000
y	1.486	-4.288	0.000
z	0.000	0.000	1.746

Polar
3z²-r²	3.492
x²-y²	4.554
xy	1.486
xz	0.000
yz	0.000

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

	x	y	z
x	3.607	0.079	0.000
y	0.079	3.839	0.000
z	0.000	0.000	3.676

<r²> (average value of r²) Å²

<r²>	80.920
(<r²>)^1/2	8.996

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

using model chemistry: B97D3/6-311G*

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: B97D3/6-311G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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