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/6-31G*

	hartrees
Energy at 0K	-277.975101
Energy at 298.15K
HF Energy	-277.975101
Nuclear repulsion energy	124.805678

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2976	2927	0.00
2	A_g	1500	1475	0.00
3	A_g	1428	1404	0.00
4	A_g	1065	1047	0.00
5	A_g	1058	1041	0.00
6	A_g	448	441	0.00
7	A_u	3043	2993	80.57
8	A_u	1201	1181	1.41
9	A_u	799	786	0.00
10	A_u	130	128	9.57
11	B_g	3017	2967	0.00
12	B_g	1270	1249	0.00
13	B_g	1157	1138	0.00
14	B_u	2982	2933	75.68
15	B_u	1511	1486	1.91
16	B_u	1335	1313	16.64
17	B_u	1077	1059	171.18
18	B_u	260	256	15.10

Unscaled Zero Point Vibrational Energy (zpe) 13128.6 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 12912.0 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 PBEPBEultrafine/6-31G*

A	B	C
1.05486	0.12741	0.11890

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.632	0.000
C2	-0.426	-0.632	0.000
F3	-0.426	1.736	0.000
F4	0.426	-1.736	0.000
H5	1.069	0.663	0.899
H6	1.069	0.663	-0.899
H7	-1.069	-0.663	0.899
H8	-1.069	-0.663	-0.899

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5246	1.3940	2.3689	1.1057	1.1057	2.1726	2.1726
C2	1.5246		2.3689	1.3940	2.1726	2.1726	1.1057	1.1057
F3	1.3940	2.3689		3.5756	2.0475	2.0475	2.6421	2.6421
F4	2.3689	1.3940	3.5756		2.6421	2.6421	2.0475	2.0475
H5	1.1057	2.1726	2.0475	2.6421		1.7976	2.5157	3.0920
H6	1.1057	2.1726	2.0475	2.6421	1.7976		3.0920	2.5157
H7	2.1726	1.1057	2.6421	2.0475	2.5157	3.0920		1.7976
H8	2.1726	1.1057	2.6421	2.0475	3.0920	2.5157	1.7976

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	108.432	C1	C2	H7	110.360
C1	C2	H8	110.360	C2	C1	F3	108.432
C2	C1	H5	110.360	C2	C1	H6	110.360
F3	C1	H5	109.454	F3	C1	H6	109.454
F4	C2	H7	109.454	F4	C2	H8	109.454
H5	C1	H6	108.765	H7	C2	H8	108.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.037
2	C	-0.037
3	F	-0.276
4	F	-0.276
5	H	0.157
6	H	0.157
7	H	0.157
8	H	0.157

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	-21.696	2.273	0.000
y	2.273	-27.651	0.000
z	0.000	0.000	-21.425

Traceless
	x	y	z
x	2.842	2.273	0.000
y	2.273	-6.090	0.000
z	0.000	0.000	3.248

Polar
3z²-r²	6.497
x²-y²	5.955
xy	2.273
xz	0.000
yz	0.000

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

	x	y	z
x	3.662	0.024	0.000
y	0.024	3.628	0.000
z	0.000	0.000	3.493

<r²> (average value of r²) Å²

<r²>	88.802
(<r²>)^1/2	9.423

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-277.976215
Energy at 298.15K
HF Energy	-277.976215
Nuclear repulsion energy	126.946727

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3009	2959	22.19
2	A	2968	2919	47.71
3	A	1480	1455	0.90
4	A	1413	1390	18.89
5	A	1275	1254	0.79
6	A	1117	1099	16.09
7	A	1099	1081	63.59
8	A	864	850	18.75
9	A	316	311	0.39
10	A	148	146	2.43
11	B	3024	2974	62.19
12	B	2955	2906	16.34
13	B	1475	1451	7.49
14	B	1387	1364	13.74
15	B	1230	1210	3.26
16	B	1079	1061	41.18
17	B	894	879	31.44
18	B	480	472	12.54

Unscaled Zero Point Vibrational Energy (zpe) 13106.5 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 12890.2 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/6-31G*

A	B	C
0.56816	0.16586	0.14456

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.709	0.515
C2	-0.264	-0.709	0.515
F3	-0.264	1.429	-0.553
F4	0.264	-1.429	-0.553
H5	-0.020	1.207	1.463
H6	1.367	0.701	0.431
H7	0.020	-1.207	1.463
H8	-1.367	-0.701	0.431

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5130	1.3917	2.3897	1.1083	1.1063	2.1520	2.1575
C2	1.5130		2.3897	1.3917	2.1520	2.1575	1.1083	1.1063
F3	1.3917	2.3897		2.9058	2.0431	2.0390	3.3310	2.5929
F4	2.3897	1.3917	2.9058		3.3310	2.5929	2.0431	2.0390
H5	1.1083	2.1520	2.0431	3.3310		1.8012	2.4150	2.5536
H6	1.1063	2.1575	2.0390	2.5929	1.8012		2.5536	3.0726
H7	2.1520	1.1083	3.3310	2.0431	2.4150	2.5536		1.8012
H8	2.1575	1.1063	2.5929	2.0390	2.5536	3.0726	1.8012

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	110.645	C1	C2	H7	109.398
C1	C2	H8	109.940	C2	C1	F3	110.645
C2	C1	H5	109.398	C2	C1	H6	109.940
F3	C1	H5	109.094	F3	C1	H6	108.887
F4	C2	H7	109.094	F4	C2	H8	108.887
H5	C1	H6	108.846	H7	C2	H8	108.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.027
2	C	-0.027
3	F	-0.272
4	F	-0.272
5	H	0.141
6	H	0.158
7	H	0.141
8	H	0.158

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	2.257	2.257
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.496	1.261	0.000
y	1.261	-25.275	0.000
z	0.000	0.000	-21.913

Traceless
	x	y	z
x	2.098	1.261	0.000
y	1.261	-3.571	0.000
z	0.000	0.000	1.472

Polar
3z²-r²	2.944
x²-y²	3.779
xy	1.261
xz	0.000
yz	0.000

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

	x	y	z
x	3.571	0.048	0.000
y	0.048	3.742	0.000
z	0.000	0.000	3.649

<r²> (average value of r²) Å²

<r²>	80.142
(<r²>)^1/2	8.952

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

using model chemistry: PBEPBEultrafine/6-31G*

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/6-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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