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 wB97X-D/6-31G**

	hartrees
Energy at 0K	-278.205732
Energy at 298.15K
HF Energy	-278.205732
Nuclear repulsion energy	125.840760

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 wB97X-D/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	3072	3072	0.00	202.31	0.09	0.17
2	A_g	1544	1544	0.00	22.25	0.72	0.84
3	A_g	1486	1486	0.00	3.34	0.66	0.80
4	A_g	1113	1113	0.00	9.26	0.66	0.79
5	A_g	1098	1098	0.00	7.12	0.31	0.47
6	A_g	466	466	0.00	2.75	0.51	0.68
7	A_u	3146	3146	73.90	0.00	0.00	0.00
8	A_u	1253	1253	3.03	0.00	0.00	0.00
9	A_u	826	826	0.06	0.00	0.00	0.00
10	A_u	133	133	11.66	0.00	0.00	0.00
11	B_g	3122	3122	0.00	127.86	0.75	0.86
12	B_g	1314	1314	0.00	19.27	0.75	0.86
13	B_g	1199	1199	0.00	4.97	0.75	0.86
14	B_u	3077	3077	68.87	0.00	0.00	0.00
15	B_u	1551	1551	2.48	0.00	0.00	0.00
16	B_u	1382	1382	14.86	0.00	0.00	0.00
17	B_u	1124	1124	191.75	0.00	0.00	0.00
18	B_u	280	280	18.01	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13592.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13592.7 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 wB97X-D/6-31G**

A	B	C
1.06964	0.12955	0.12086

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

Geometric Data calculated at wB97X-D/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.630	0.000
C2	-0.423	-0.630	0.000
F3	-0.423	1.721	0.000
F4	0.423	-1.721	0.000
H5	1.058	0.664	0.891
H6	1.058	0.664	-0.891
H7	-1.058	-0.664	0.891
H8	-1.058	-0.664	-0.891

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5179	1.3811	2.3512	1.0946	1.0946	2.1592	2.1592
C2	1.5179		2.3512	1.3811	2.1592	2.1592	1.0946	1.0946
F3	1.3811	2.3512		3.5450	2.0262	2.0262	2.6241	2.6241
F4	2.3512	1.3811	3.5450		2.6241	2.6241	2.0262	2.0262
H5	1.0946	2.1592	2.0262	2.6241		1.7825	2.4977	3.0686
H6	1.0946	2.1592	2.0262	2.6241	1.7825		3.0686	2.4977
H7	2.1592	1.0946	2.6241	2.0262	2.4977	3.0686		1.7825
H8	2.1592	1.0946	2.6241	2.0262	3.0686	2.4977	1.7825

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	108.305	C1	C2	H7	110.429
C1	C2	H8	110.429	C2	C1	F3	108.305
C2	C1	H5	110.429	C2	C1	H6	110.429
F3	C1	H5	109.315	F3	C1	H6	109.315
F4	C2	H7	109.315	F4	C2	H8	109.315
H5	C1	H6	109.026	H7	C2	H8	109.026

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.068
2	C	0.068
3	F	-0.323
4	F	-0.323
5	H	0.127
6	H	0.127
7	H	0.127
8	H	0.127

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	-21.498	2.606	0.000
y	2.606	-28.098	0.000
z	0.000	0.000	-21.188

Traceless
	x	y	z
x	3.145	2.606	0.000
y	2.606	-6.755	0.000
z	0.000	0.000	3.610

Polar
3z²-r²	7.220
x²-y²	6.600
xy	2.606
xz	0.000
yz	0.000

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

	x	y	z
x	3.540	0.034	0.000
y	0.034	3.464	0.000
z	0.000	0.000	3.433

<r²> (average value of r²) Å²

<r²>	87.615
(<r²>)^1/2	9.360

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-31G**

	hartrees
Energy at 0K	-278.206229
Energy at 298.15K
HF Energy	-278.206229
Nuclear repulsion energy	127.961516

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 wB97X-D/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	3115	3115	21.11	102.99	0.73	0.84
2	A	3064	3064	42.33	170.56	0.03	0.05
3	A	1522	1522	0.36	2.41	0.65	0.79
4	A	1471	1471	19.73	4.55	0.63	0.77
5	A	1324	1324	1.85	21.14	0.72	0.84
6	A	1161	1161	51.95	2.33	0.40	0.57
7	A	1144	1144	34.59	3.55	0.67	0.80
8	A	895	895	21.94	5.91	0.28	0.43
9	A	328	328	0.34	0.26	0.33	0.49
10	A	150	150	3.25	0.03	0.75	0.85
11	B	3127	3127	55.50	13.18	0.75	0.86
12	B	3053	3053	16.67	38.93	0.75	0.86
13	B	1520	1520	7.19	15.69	0.75	0.86
14	B	1432	1432	12.22	1.78	0.75	0.86
15	B	1280	1280	4.69	5.86	0.75	0.86
16	B	1129	1129	45.12	3.48	0.75	0.86
17	B	928	928	34.57	3.74	0.75	0.86
18	B	503	503	15.62	0.53	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13572.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13572.1 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 wB97X-D/6-31G**

A	B	C
0.57888	0.16810	0.14672

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

Geometric Data calculated at wB97X-D/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.263	0.706	0.510
C2	-0.263	-0.706	0.510
F3	-0.263	1.418	-0.548
F4	0.263	-1.418	-0.548
H5	-0.021	1.201	1.447
H6	1.355	0.700	0.424
H7	0.021	-1.201	1.447
H8	-1.355	-0.700	0.424

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5066	1.3791	2.3730	1.0969	1.0952	2.1381	2.1451
C2	1.5066		2.3730	1.3791	2.1381	2.1451	1.0969	1.0952
F3	1.3791	2.3730		2.8852	2.0210	2.0188	3.3042	2.5741
F4	2.3730	1.3791	2.8852		3.3042	2.5741	2.0210	2.0188
H5	1.0969	2.1381	2.0210	3.3042		1.7855	2.4014	2.5375
H6	1.0952	2.1451	2.0188	2.5741	1.7855		2.5375	3.0500
H7	2.1381	1.0969	3.3042	2.0210	2.4014	2.5375		1.7855
H8	2.1451	1.0952	2.5741	2.0188	2.5375	3.0500	1.7855

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	110.564	C1	C2	H7	109.410
C1	C2	H8	110.060	C2	C1	F3	110.564
C2	C1	H5	109.410	C2	C1	H6	110.060
F3	C1	H5	108.886	F3	C1	H6	108.813
F4	C2	H7	108.886	F4	C2	H8	108.813
H5	C1	H6	109.077	H7	C2	H8	109.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.078
2	C	0.078
3	F	-0.319
4	F	-0.319
5	H	0.111
6	H	0.130
7	H	0.111
8	H	0.130

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	2.506	2.506
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.269	1.447	0.000
y	1.447	-25.401	0.000
z	0.000	0.000	-21.782

Traceless
	x	y	z
x	2.322	1.447	0.000
y	1.447	-3.875	0.000
z	0.000	0.000	1.553

Polar
3z²-r²	3.106
x²-y²	4.132
xy	1.447
xz	0.000
yz	0.000

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

	x	y	z
x	3.476	0.032	0.000
y	0.032	3.559	0.000
z	0.000	0.000	3.513

<r²> (average value of r²) Å²

<r²>	79.118
(<r²>)^1/2	8.895

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

using model chemistry: wB97X-D/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: wB97X-D/6-31G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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