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 PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-278.011288
Energy at 298.15K
HF Energy	-278.011288
Nuclear repulsion energy	125.841002

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/cc-pVDZ

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	3066	2948	0.00	239.07	0.08	0.15
2	A_g	1491	1434	0.00	19.73	0.72	0.84
3	A_g	1450	1394	0.00	3.45	0.41	0.59
4	A_g	1114	1071	0.00	9.70	0.67	0.81
5	A_g	1096	1054	0.00	5.17	0.33	0.49
6	A_g	463	445	0.00	2.89	0.53	0.69
7	A_u	3142	3021	58.99	0.00	0.00	0.00
8	A_u	1220	1173	3.52	0.00	0.00	0.00
9	A_u	814	783	0.01	0.00	0.00	0.00
10	A_u	117	113	11.85	0.00	0.00	0.00
11	B_g	3116	2996	0.00	145.84	0.75	0.86
12	B_g	1288	1239	0.00	14.12	0.75	0.86
13	B_g	1168	1123	0.00	4.62	0.75	0.86
14	B_u	3070	2952	61.98	0.00	0.00	0.00
15	B_u	1501	1443	1.95	0.00	0.00	0.00
16	B_u	1343	1292	14.06	0.00	0.00	0.00
17	B_u	1117	1074	201.96	0.00	0.00	0.00
18	B_u	272	262	17.11	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13423.6 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 12906.8 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/cc-pVDZ

A	B	C
1.07072	0.12963	0.12101

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.421	0.628	0.000
C2	-0.421	-0.628	0.000
F3	-0.421	1.721	0.000
F4	0.421	-1.721	0.000
H5	1.062	0.663	0.896
H6	1.062	0.663	-0.896
H7	-1.062	-0.663	0.896
H8	-1.062	-0.663	-0.896

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5117	1.3799	2.3488	1.1023	1.1023	2.1605	2.1605
C2	1.5117		2.3488	1.3799	2.1605	2.1605	1.1023	1.1023
F3	1.3799	2.3488		3.5435	2.0299	2.0299	2.6264	2.6264
F4	2.3488	1.3799	3.5435		2.6264	2.6264	2.0299	2.0299
H5	1.1023	2.1605	2.0299	2.6264		1.7928	2.5033	3.0791
H6	1.1023	2.1605	2.0299	2.6264	1.7928		3.0791	2.5033
H7	2.1605	1.1023	2.6264	2.0299	2.5033	3.0791		1.7928
H8	2.1605	1.1023	2.6264	2.0299	3.0791	2.5033	1.7928

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	108.551	C1	C2	H7	110.508
C1	C2	H8	110.508	C2	C1	F3	108.551
C2	C1	H5	110.508	C2	C1	H6	110.508
F3	C1	H5	109.215	F3	C1	H6	109.215
F4	C2	H7	109.215	F4	C2	H8	109.215
H5	C1	H6	108.819	H7	C2	H8	108.819

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.153
2	C	0.153
3	F	-0.248
4	F	-0.248
5	H	0.048
6	H	0.048
7	H	0.048
8	H	0.048

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	-21.704	2.543	0.000
y	2.543	-28.336	0.000
z	0.000	0.000	-21.346

Traceless
	x	y	z
x	3.137	2.543	0.000
y	2.543	-6.812	0.000
z	0.000	0.000	3.674

Polar
3z²-r²	7.349
x²-y²	6.633
xy	2.543
xz	0.000
yz	0.000

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

	x	y	z
x	3.596	0.064	0.000
y	0.064	3.521	0.000
z	0.000	0.000	3.372

<r²> (average value of r²) Å²

<r²>	87.704
(<r²>)^1/2	9.365

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-278.012215
Energy at 298.15K
HF Energy	-278.012215
Nuclear repulsion energy	127.843746

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/cc-pVDZ

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	3112	2993	21.02	110.68	0.74	0.85
2	A	3062	2944	33.83	206.21	0.03	0.05
3	A	1466	1410	0.97	1.81	0.59	0.75
4	A	1440	1384	20.21	3.65	0.45	0.62
5	A	1299	1249	2.41	17.54	0.71	0.83
6	A	1150	1106	87.10	4.06	0.75	0.86
7	A	1126	1083	0.54	1.05	0.14	0.25
8	A	887	853	24.04	4.83	0.29	0.46
9	A	322	310	0.35	0.35	0.44	0.61
10	A	148	142	3.34	0.05	0.75	0.86
11	B	3125	3005	42.72	16.07	0.75	0.86
12	B	3050	2932	14.72	40.57	0.75	0.86
13	B	1461	1405	8.54	14.77	0.75	0.86
14	B	1390	1337	11.42	0.93	0.75	0.86
15	B	1255	1206	7.15	4.96	0.75	0.86
16	B	1113	1070	55.29	3.59	0.75	0.86
17	B	911	876	34.52	3.02	0.75	0.86
18	B	490	471	14.60	0.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13402.5 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 12886.5 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/cc-pVDZ

A	B	C
0.58423	0.16665	0.14618

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

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	1.427	-0.542
F4	0.265	-1.427	-0.542
H5	-0.007	1.197	1.452
H6	1.363	0.692	0.405
H7	0.007	-1.197	1.452
H8	-1.363	-0.692	0.405

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5004	1.3789	2.3722	1.1041	1.1029	2.1385	2.1456
C2	1.5004		2.3722	1.3789	2.1385	2.1456	1.1041	1.1029
F3	1.3789	2.3722		2.9029	2.0244	2.0219	3.3078	2.5680
F4	2.3722	1.3789	2.9029		3.3078	2.5680	2.0244	2.0219
H5	1.1041	2.1385	2.0244	3.3078		1.7975	2.3949	2.5507
H6	1.1029	2.1456	2.0219	2.5680	1.7975		2.5507	3.0577
H7	2.1385	1.1041	3.3078	2.0244	2.3949	2.5507		1.7975
H8	2.1456	1.1029	2.5680	2.0219	2.5507	3.0577	1.7975

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	110.885	C1	C2	H7	109.448
C1	C2	H8	110.073	C2	C1	F3	110.885
C2	C1	H5	109.448	C2	C1	H6	110.073
F3	C1	H5	108.730	F3	C1	H6	108.607
F4	C2	H7	108.730	F4	C2	H8	108.607
H5	C1	H6	109.059	H7	C2	H8	109.059

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.161
2	C	0.161
3	F	-0.245
4	F	-0.245
5	H	0.035
6	H	0.050
7	H	0.035
8	H	0.050

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	2.470	2.470
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.437	1.430	0.000
y	1.430	-25.691	0.000
z	0.000	0.000	-21.941

Traceless
	x	y	z
x	2.379	1.430	0.000
y	1.430	-4.002	0.000
z	0.000	0.000	1.623

Polar
3z²-r²	3.246
x²-y²	4.254
xy	1.430
xz	0.000
yz	0.000

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

	x	y	z
x	3.475	0.078	0.000
y	0.078	3.637	0.000
z	0.000	0.000	3.508

<r²> (average value of r²) Å²

<r²>	79.486
(<r²>)^1/2	8.915

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

using model chemistry: PBE1PBE/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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