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 B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-278.293980
Energy at 298.15K
HF Energy	-278.293980
Nuclear repulsion energy	125.843152

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3048	2931	0.00
2	A_g	1509	1451	0.00
3	A_g	1445	1390	0.00
4	A_g	1089	1047	0.00
5	A_g	1079	1037	0.00
6	A_g	459	442	0.00
7	A_u	3118	2999	50.52
8	A_u	1233	1186	3.92
9	A_u	812	781	0.01
10	A_u	113	108	12.06
11	B_g	3091	2973	0.00
12	B_g	1299	1249	0.00
13	B_g	1174	1129	0.00
14	B_u	3055	2938	59.93
15	B_u	1521	1462	3.17
16	B_u	1358	1306	6.41
17	B_u	1090	1048	205.20
18	B_u	277	267	17.80

Unscaled Zero Point Vibrational Energy (zpe) 13384.9 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 12871.0 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 B3PW91/cc-pVTZ

A	B	C
1.07522	0.12931	0.12072

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.628	0.000
C2	-0.422	-0.628	0.000
F3	-0.422	1.723	0.000
F4	0.422	-1.723	0.000
H5	1.053	0.671	0.891
H6	1.053	0.671	-0.891
H7	-1.053	-0.671	0.891
H8	-1.053	-0.671	-0.891

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5134	1.3832	2.3512	1.0923	1.0923	2.1580	2.1580
C2	1.5134		2.3512	1.3832	2.1580	2.1580	1.0923	1.0923
F3	1.3832	2.3512		3.5485	2.0192	2.0192	2.6313	2.6313
F4	2.3512	1.3832	3.5485		2.6313	2.6313	2.0192	2.0192
H5	1.0923	2.1580	2.0192	2.6313		1.7815	2.4972	3.0676
H6	1.0923	2.1580	2.0192	2.6313	1.7815		3.0676	2.4972
H7	2.1580	1.0923	2.6313	2.0192	2.4972	3.0676		1.7815
H8	2.1580	1.0923	2.6313	2.0192	3.0676	2.4972	1.7815

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	108.446	C1	C2	H7	110.791
C1	C2	H8	110.791	C2	C1	F3	108.446
C2	C1	H5	110.791	C2	C1	H6	110.791
F3	C1	H5	108.746	F3	C1	H6	108.746
F4	C2	H7	108.746	F4	C2	H8	108.746
H5	C1	H6	109.268	H7	C2	H8	109.268

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.119
2	C	0.119
3	F	-0.237
4	F	-0.237
5	H	0.059
6	H	0.059
7	H	0.059
8	H	0.059

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	-21.921	2.809	0.000
y	2.809	-28.729	0.000
z	0.000	0.000	-21.428

Traceless
	x	y	z
x	3.157	2.809	0.000
y	2.809	-7.054	0.000
z	0.000	0.000	3.897

Polar
3z²-r²	7.794
x²-y²	6.808
xy	2.809
xz	0.000
yz	0.000

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

	x	y	z
x	3.985	0.013	0.000
y	0.013	4.094	0.000
z	0.000	0.000	3.679

<r²> (average value of r²) Å²

<r²>	87.952
(<r²>)^1/2	9.378

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-278.295530
Energy at 298.15K
HF Energy	-278.295530
Nuclear repulsion energy	127.832997

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3087	2968	16.13
2	A	3042	2925	37.50
3	A	1483	1426	0.28
4	A	1433	1378	11.91
5	A	1304	1254	2.66
6	A	1130	1086	46.39
7	A	1123	1080	46.64
8	A	874	841	21.29
9	A	322	310	0.37
10	A	149	143	3.52
11	B	3101	2981	37.84
12	B	3032	2916	9.90
13	B	1481	1424	8.91
14	B	1399	1346	6.75
15	B	1262	1214	6.64
16	B	1098	1056	55.30
17	B	908	873	40.14
18	B	494	475	15.16

Unscaled Zero Point Vibrational Energy (zpe) 13360.4 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 12847.3 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 B3PW91/cc-pVTZ

A	B	C
0.58700	0.16579	0.14558

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.702	0.504
C2	-0.265	-0.702	0.504
F3	-0.265	1.432	-0.541
F4	0.265	-1.432	-0.541
H5	-0.009	1.194	1.443
H6	1.354	0.699	0.402
H7	0.009	-1.194	1.443
H8	-1.354	-0.699	0.402

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5002	1.3817	2.3762	1.0947	1.0929	2.1308	2.1434
C2	1.5002		2.3762	1.3817	2.1308	2.1434	1.0947	1.0929
F3	1.3817	2.3762		2.9134	2.0145	2.0118	3.3030	2.5723
F4	2.3762	1.3817	2.9134		3.3030	2.5723	2.0145	2.0118
H5	1.0947	2.1308	2.0145	3.3030		1.7845	2.3886	2.5452
H6	1.0929	2.1434	2.0118	2.5723	1.7845		2.5452	3.0471
H7	2.1308	1.0947	3.3030	2.0145	2.3886	2.5452		1.7845
H8	2.1434	1.0929	2.5723	2.0118	2.5452	3.0471	1.7845

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	111.016	C1	C2	H7	109.410
C1	C2	H8	110.513	C2	C1	F3	111.016
C2	C1	H5	109.410	C2	C1	H6	110.513
F3	C1	H5	108.319	F3	C1	H6	108.211
F4	C2	H7	108.319	F4	C2	H8	108.211
H5	C1	H6	109.322	H7	C2	H8	109.322

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.131
2	C	0.131
3	F	-0.234
4	F	-0.234
5	H	0.044
6	H	0.058
7	H	0.044
8	H	0.058

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	2.555	2.555
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.582	1.561	0.000
y	1.561	-25.927	0.000
z	0.000	0.000	-22.180

Traceless
	x	y	z
x	2.471	1.561	0.000
y	1.561	-4.045	0.000
z	0.000	0.000	1.574

Polar
3z²-r²	3.148
x²-y²	4.345
xy	1.561
xz	0.000
yz	0.000

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

	x	y	z
x	3.816	0.068	0.000
y	0.068	4.117	0.000
z	0.000	0.000	3.930

<r²> (average value of r²) Å²

<r²>	79.760
(<r²>)^1/2	8.931

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

using model chemistry: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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