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 HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-278.016012
Energy at 298.15K
HF Energy	-278.016012
Nuclear repulsion energy	125.984502

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 HSEh1PBE/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	3082	2931	0.00	199.30	0.09	0.17
2	A_g	1550	1475	0.00	22.95	0.72	0.83
3	A_g	1486	1414	0.00	3.97	0.70	0.82
4	A_g	1117	1063	0.00	9.83	0.69	0.82
5	A_g	1108	1053	0.00	5.85	0.25	0.41
6	A_g	466	443	0.00	2.76	0.52	0.69
7	A_u	3153	2999	72.71	0.00	0.00	0.00
8	A_u	1249	1188	2.64	0.00	0.00	0.00
9	A_u	823	783	0.03	0.00	0.00	0.00
10	A_u	134	128	11.29	0.00	0.00	0.00
11	B_g	3127	2974	0.00	127.90	0.75	0.86
12	B_g	1316	1251	0.00	18.90	0.75	0.86
13	B_g	1198	1139	0.00	5.89	0.75	0.86
14	B_u	3088	2936	67.42	0.00	0.00	0.00
15	B_u	1561	1485	2.44	0.00	0.00	0.00
16	B_u	1381	1314	17.69	0.00	0.00	0.00
17	B_u	1131	1076	186.46	0.00	0.00	0.00
18	B_u	274	260	17.17	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13622.5 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 12955.0 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 HSEh1PBE/6-31G*

A	B	C
1.07177	0.12992	0.12121

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

Geometric Data calculated at HSEh1PBE/6-31G*

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	1.719	0.000
F4	0.422	-1.719	0.000
H5	1.059	0.662	0.891
H6	1.059	0.662	-0.891
H7	-1.059	-0.662	0.891
H8	-1.059	-0.662	-0.891

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5136	1.3797	2.3469	1.0957	1.0957	2.1566	2.1566
C2	1.5136		2.3469	1.3797	2.1566	2.1566	1.0957	1.0957
F3	1.3797	2.3469		3.5401	2.0262	2.0262	2.6204	2.6204
F4	2.3469	1.3797	3.5401		2.6204	2.6204	2.0262	2.0262
H5	1.0957	2.1566	2.0262	2.6204		1.7826	2.4968	3.0679
H6	1.0957	2.1566	2.0262	2.6204	1.7826		3.0679	2.4968
H7	2.1566	1.0957	2.6204	2.0262	2.4968	3.0679		1.7826
H8	2.1566	1.0957	2.6204	2.0262	3.0679	2.4968	1.7826

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	108.333	C1	C2	H7	110.459
C1	C2	H8	110.459	C2	C1	F3	108.333
C2	C1	H5	110.459	C2	C1	H6	110.459
F3	C1	H5	109.350	F3	C1	H6	109.350
F4	C2	H7	109.350	F4	C2	H8	109.350
H5	C1	H6	108.871	H7	C2	H8	108.871

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.030
2	C	-0.030
3	F	-0.310
4	F	-0.310
5	H	0.170
6	H	0.170
7	H	0.170
8	H	0.170

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	-21.571	2.492	0.000
y	2.492	-27.977	0.000
z	0.000	0.000	-21.255

Traceless
	x	y	z
x	3.045	2.492	0.000
y	2.492	-6.564	0.000
z	0.000	0.000	3.519

Polar
3z²-r²	7.038
x²-y²	6.406
xy	2.492
xz	0.000
yz	0.000

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

	x	y	z
x	3.510	0.034	0.000
y	0.034	3.432	0.000
z	0.000	0.000	3.382

<r²> (average value of r²) Å²

<r²>	87.420
(<r²>)^1/2	9.350

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-278.016674
Energy at 298.15K
HF Energy	-278.016674
Nuclear repulsion energy	128.166994

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 HSEh1PBE/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	3121	2968	23.06	101.21	0.74	0.85
2	A	3076	2925	39.35	170.12	0.03	0.05
3	A	1531	1456	0.48	2.54	0.63	0.77
4	A	1473	1400	21.27	5.11	0.67	0.80
5	A	1322	1257	1.51	21.55	0.72	0.84
6	A	1163	1106	56.35	2.72	0.43	0.60
7	A	1150	1093	28.60	3.09	0.69	0.81
8	A	900	856	20.56	5.75	0.29	0.45
9	A	327	311	0.40	0.24	0.34	0.51
10	A	149	141	2.97	0.03	0.75	0.86
11	B	3135	2981	54.76	13.33	0.75	0.86
12	B	3064	2914	16.21	40.15	0.75	0.86
13	B	1527	1453	7.19	16.10	0.75	0.86
14	B	1436	1366	14.02	1.79	0.75	0.86
15	B	1278	1215	4.68	6.11	0.75	0.86
16	B	1132	1076	44.17	3.50	0.75	0.86
17	B	929	883	32.72	3.72	0.75	0.86
18	B	499	475	14.52	0.53	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13604.6 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 12938.0 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 HSEh1PBE/6-31G*

A	B	C
0.57747	0.16944	0.14762

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.262	0.704	0.511
C2	-0.262	-0.704	0.511
F3	-0.262	1.412	-0.549
F4	0.262	-1.412	-0.549
H5	-0.021	1.204	1.447
H6	1.355	0.698	0.425
H7	0.021	-1.204	1.447
H8	-1.355	-0.698	0.425

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5030	1.3778	2.3667	1.0978	1.0963	2.1391	2.1424
C2	1.5030		2.3667	1.3778	2.1391	2.1424	1.0978	1.0963
F3	1.3778	2.3667		2.8715	2.0211	2.0180	3.3022	2.5684
F4	2.3667	1.3778	2.8715		3.3022	2.5684	2.0211	2.0180
H5	1.0978	2.1391	2.0211	3.3022		1.7863	2.4083	2.5384
H6	1.0963	2.1424	2.0180	2.5684	1.7863		2.5384	3.0488
H7	2.1391	1.0978	3.3022	2.0211	2.4083	2.5384		1.7863
H8	2.1424	1.0963	2.5684	2.0180	2.5384	3.0488	1.7863

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	110.397	C1	C2	H7	109.682
C1	C2	H8	110.033	C2	C1	F3	110.397
C2	C1	H5	109.682	C2	C1	H6	110.033
F3	C1	H5	108.923	F3	C1	H6	108.770
F4	C2	H7	108.923	F4	C2	H8	108.770
H5	C1	H6	109.005	H7	C2	H8	109.005

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.021
2	C	-0.021
3	F	-0.306
4	F	-0.306
5	H	0.155
6	H	0.172
7	H	0.155
8	H	0.172

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	2.450	2.450
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.342	1.373	0.000
y	1.373	-25.351	0.000
z	0.000	0.000	-21.814

Traceless
	x	y	z
x	2.240	1.373	0.000
y	1.373	-3.773	0.000
z	0.000	0.000	1.533

Polar
3z²-r²	3.066
x²-y²	4.009
xy	1.373
xz	0.000
yz	0.000

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

	x	y	z
x	3.440	0.038	0.000
y	0.038	3.539	0.000
z	0.000	0.000	3.481

<r²> (average value of r²) Å²

<r²>	78.800
(<r²>)^1/2	8.877

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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