CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H anti	¹A_g
1	2	no	C2 gauche	¹A

Conformer 1 (C2H anti)

Jump to S1C2

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-277.933400
Energy at 298.15K
HF Energy	-277.933400
Nuclear repulsion energy	123.946091

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 PBE1PBE/6-31G

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	3116	2979	0.00	204.52	0.09	0.16
2	A_g	1563	1494	0.00	24.92	0.72	0.84
3	A_g	1469	1404	0.00	5.20	0.74	0.85
4	A_g	1126	1077	0.00	7.89	0.52	0.68
5	A_g	1039	993	0.00	11.78	0.46	0.63
6	A_g	449	429	0.00	3.67	0.53	0.70
7	A_u	3201	3060	48.36	0.00	0.00	0.00
8	A_u	1221	1167	2.26	0.00	0.00	0.00
9	A_u	848	811	0.20	0.00	0.00	0.00
10	A_u	126	121	17.95	0.00	0.00	0.00
11	B_g	3174	3034	0.00	122.53	0.75	0.86
12	B_g	1328	1270	0.00	17.08	0.75	0.86
13	B_g	1172	1120	0.00	12.22	0.75	0.86
14	B_u	3123	2985	42.34	0.00	0.00	0.00
15	B_u	1574	1504	3.96	0.00	0.00	0.00
16	B_u	1383	1322	4.95	0.00	0.00	0.00
17	B_u	1059	1013	130.20	0.00	0.00	0.00
18	B_u	264	252	26.07	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13617.3 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 13016.8 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 PBE1PBE/6-31G

A	B	C
1.04600	0.12582	0.11734

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.435	0.617	0.000
C2	-0.435	-0.617	0.000
F3	-0.435	1.751	0.000
F4	0.435	-1.751	0.000
H5	1.062	0.660	0.893
H6	1.062	0.660	-0.893
H7	-1.062	-0.660	0.893
H8	-1.062	-0.660	-0.893

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5101	1.4293	2.3680	1.0920	1.0920	2.1610	2.1610
C2	1.5101		2.3680	1.4293	2.1610	2.1610	1.0920	1.0920
F3	1.4293	2.3680		3.6083	2.0562	2.0562	2.6465	2.6465
F4	2.3680	1.4293	3.6083		2.6465	2.6465	2.0562	2.0562
H5	1.0920	2.1610	2.0562	2.6465		1.7863	2.5007	3.0732
H6	1.0920	2.1610	2.0562	2.6465	1.7863		3.0732	2.5007
H7	2.1610	1.0920	2.6465	2.0562	2.5007	3.0732		1.7863
H8	2.1610	1.0920	2.6465	2.0562	3.0732	2.5007	1.7863

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	107.305	C1	C2	H7	111.287
C1	C2	H8	111.287	C2	C1	F3	107.305
C2	C1	H5	111.287	C2	C1	H6	111.287
F3	C1	H5	108.547	F3	C1	H6	108.547
F4	C2	H7	108.547	F4	C2	H8	108.547
H5	C1	H6	109.759	H7	C2	H8	109.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.027
2	C	-0.027
3	F	-0.353
4	F	-0.353
5	H	0.190
6	H	0.190
7	H	0.190
8	H	0.190

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	-21.556	3.515	0.000
y	3.515	-30.295	0.000
z	0.000	0.000	-21.192

Traceless
	x	y	z
x	4.187	3.515	0.000
y	3.515	-8.921	0.000
z	0.000	0.000	4.733

Polar
3z²-r²	9.467
x²-y²	8.739
xy	3.515
xz	0.000
yz	0.000

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

	x	y	z
x	3.288	-0.145	0.000
y	-0.145	3.350	0.000
z	0.000	0.000	3.072

<r²> (average value of r²) Å²

<r²>	90.082
(<r²>)^1/2	9.491

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-277.933350
Energy at 298.15K
HF Energy	-277.933350
Nuclear repulsion energy	125.941291

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 PBE1PBE/6-31G

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	3164	3024	14.52	100.53	0.73	0.84
2	A	3106	2969	26.28	175.55	0.02	0.04
3	A	1538	1470	1.00	3.64	0.66	0.80
4	A	1453	1388	11.34	5.91	0.72	0.84
5	A	1308	1250	0.74	25.12	0.73	0.84
6	A	1149	1098	7.30	3.48	0.59	0.74
7	A	1118	1069	39.59	4.77	0.56	0.72
8	A	887	848	26.97	6.36	0.20	0.34
9	A	323	309	0.87	0.47	0.39	0.57
10	A	145	139	5.33	0.16	0.71	0.83
11	B	3177	3037	30.73	13.46	0.75	0.86
12	B	3094	2957	11.08	42.40	0.75	0.86
13	B	1540	1472	8.94	18.68	0.75	0.86
14	B	1441	1378	6.45	1.34	0.75	0.86
15	B	1251	1196	3.14	7.33	0.75	0.86
16	B	1081	1034	26.10	3.70	0.75	0.86
17	B	916	875	34.46	5.42	0.75	0.86
18	B	481	460	19.78	0.96	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13585.9 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 12986.8 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 PBE1PBE/6-31G

A	B	C
0.56004	0.16241	0.14239

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.695	0.521
C2	-0.281	-0.695	0.521
F3	-0.281	1.448	-0.552
F4	0.281	-1.448	-0.552
H5	0.030	1.206	1.456
H6	1.365	0.675	0.390
H7	-0.030	-1.206	1.456
H8	-1.365	-0.675	0.390

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4985	1.4269	2.3970	1.0946	1.0927	2.1405	2.1454
C2	1.4985		2.3970	1.4269	2.1405	2.1454	1.0946	1.0927
F3	1.4269	2.3970		2.9509	2.0467	2.0486	3.3379	2.5636
F4	2.3970	1.4269	2.9509		3.3379	2.5636	2.0467	2.0486
H5	1.0946	2.1405	2.0467	3.3379		1.7896	2.4122	2.5728
H6	1.0927	2.1454	2.0486	2.5636	1.7896		2.5728	3.0461
H7	2.1405	1.0946	3.3379	2.0467	2.4122	2.5728		1.7896
H8	2.1454	1.0927	2.5636	2.0486	2.5728	3.0461	1.7896

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	110.015	C1	C2	H7	110.298
C1	C2	H8	110.799	C2	C1	F3	110.015
C2	C1	H5	110.298	C2	C1	H6	110.799
F3	C1	H5	107.793	F3	C1	H6	108.055
F4	C2	H7	107.793	F4	C2	H8	108.055
H5	C1	H6	109.804	H7	C2	H8	109.804

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.020
2	C	-0.020
3	F	-0.348
4	F	-0.348
5	H	0.172
6	H	0.196
7	H	0.172
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	3.204	3.204
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.277	2.022	0.000
y	2.022	-26.712	0.000
z	0.000	0.000	-22.006

Traceless
	x	y	z
x	3.081	2.022	0.000
y	2.022	-5.070	0.000
z	0.000	0.000	1.989

Polar
3z²-r²	3.978
x²-y²	5.434
xy	2.022
xz	0.000
yz	0.000

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

	x	y	z
x	3.165	-0.045	0.000
y	-0.045	3.337	0.000
z	0.000	0.000	3.352

<r²> (average value of r²) Å²

<r²>	81.338
(<r²>)^1/2	9.019

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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