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/cc-pVTZ

	hartrees
Energy at 0K	-278.132618
Energy at 298.15K
HF Energy	-278.132618
Nuclear repulsion energy	126.116490

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/cc-pVTZ

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	3057	2938	0.00	240.85	0.07	0.12
2	A_g	1511	1453	0.00	12.15	0.71	0.83
3	A_g	1451	1395	0.00	2.52	0.34	0.51
4	A_g	1102	1059	0.00	8.01	0.61	0.76
5	A_g	1090	1048	0.00	5.70	0.36	0.53
6	A_g	464	446	0.00	2.63	0.47	0.64
7	A_u	3129	3007	50.25	0.00	0.00	0.00
8	A_u	1237	1189	3.90	0.00	0.00	0.00
9	A_u	813	782	0.01	0.00	0.00	0.00
10	A_u	115	110	12.04	0.00	0.00	0.00
11	B_g	3101	2980	0.00	122.94	0.75	0.86
12	B_g	1302	1252	0.00	10.01	0.75	0.86
13	B_g	1178	1133	0.00	2.43	0.75	0.86
14	B_u	3064	2945	59.49	0.00	0.00	0.00
15	B_u	1523	1463	3.49	0.00	0.00	0.00
16	B_u	1360	1307	6.33	0.00	0.00	0.00
17	B_u	1105	1062	206.21	0.00	0.00	0.00
18	B_u	278	267	17.75	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13439.6 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 12916.8 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 HSEh1PBE/cc-pVTZ

A	B	C
1.07782	0.13000	0.12135

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.421	0.627	0.000
C2	-0.421	-0.627	0.000
F3	-0.421	1.719	0.000
F4	0.421	-1.719	0.000
H5	1.053	0.668	0.891
H6	1.053	0.668	-0.891
H7	-1.053	-0.668	0.891
H8	-1.053	-0.668	-0.891

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5101	1.3795	2.3451	1.0923	1.0923	2.1544	2.1544
C2	1.5101		2.3451	1.3795	2.1544	2.1544	1.0923	1.0923
F3	1.3795	2.3451		3.5390	2.0172	2.0172	2.6244	2.6244
F4	2.3451	1.3795	3.5390		2.6244	2.6244	2.0172	2.0172
H5	1.0923	2.1544	2.0172	2.6244		1.7810	2.4933	3.0641
H6	1.0923	2.1544	2.0172	2.6244	1.7810		3.0641	2.4933
H7	2.1544	1.0923	2.6244	2.0172	2.4933	3.0641		1.7810
H8	2.1544	1.0923	2.6244	2.0172	3.0641	2.4933	1.7810

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	108.412	C1	C2	H7	110.735
C1	C2	H8	110.735	C2	C1	F3	108.412
C2	C1	H5	110.735	C2	C1	H6	110.735
F3	C1	H5	108.839	F3	C1	H6	108.839
F4	C2	H7	108.839	F4	C2	H8	108.839
H5	C1	H6	109.234	H7	C2	H8	109.234

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.103
2	C	0.103
3	F	-0.233
4	F	-0.233
5	H	0.065
6	H	0.065
7	H	0.065
8	H	0.065

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	-21.980	2.782	0.000
y	2.782	-28.725	0.000
z	0.000	0.000	-21.480

Traceless
	x	y	z
x	3.123	2.782	0.000
y	2.782	-6.996	0.000
z	0.000	0.000	3.873

Polar
3z²-r²	7.746
x²-y²	6.746
xy	2.782
xz	0.000
yz	0.000

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

	x	y	z
x	3.982	0.021	0.000
y	0.021	4.065	0.000
z	0.000	0.000	3.682

<r²> (average value of r²) Å²

<r²>	87.618
(<r²>)^1/2	9.360

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-278.134239
Energy at 298.15K
HF Energy	-278.134239
Nuclear repulsion energy	128.147487

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/cc-pVTZ

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	3098	2978	16.80	94.23	0.75	0.85
2	A	3052	2934	36.30	216.62	0.02	0.04
3	A	1486	1428	0.36	1.55	0.64	0.78
4	A	1440	1384	12.94	2.65	0.30	0.47
5	A	1308	1258	2.68	11.90	0.69	0.82
6	A	1139	1095	85.16	2.83	0.66	0.79
7	A	1132	1088	8.49	1.25	0.32	0.48
8	A	883	849	21.58	4.69	0.24	0.38
9	A	326	313	0.38	0.38	0.41	0.59
10	A	151	145	3.45	0.09	0.75	0.86
11	B	3112	2991	37.11	12.71	0.75	0.86
12	B	3043	2924	10.01	36.72	0.75	0.86
13	B	1484	1426	9.28	9.39	0.75	0.86
14	B	1403	1349	6.53	0.27	0.75	0.86
15	B	1266	1217	6.85	3.29	0.75	0.86
16	B	1108	1065	55.64	3.36	0.75	0.86
17	B	914	879	38.77	2.64	0.75	0.86
18	B	499	480	15.26	0.56	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13422.6 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 12900.4 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/cc-pVTZ

A	B	C
0.58670	0.16733	0.14670

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.700	0.505
C2	-0.265	-0.700	0.505
F3	-0.265	1.424	-0.542
F4	0.265	-1.424	-0.542
H5	-0.011	1.194	1.442
H6	1.353	0.696	0.404
H7	0.011	-1.194	1.442
H8	-1.353	-0.696	0.404

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4971	1.3786	2.3684	1.0945	1.0929	2.1286	2.1396
C2	1.4971		2.3684	1.3786	2.1286	2.1396	1.0945	1.0929
F3	1.3786	2.3684		2.8976	2.0128	2.0103	3.2967	2.5645
F4	2.3684	1.3786	2.8976		3.2967	2.5645	2.0128	2.0103
H5	1.0945	2.1286	2.0128	3.2967		1.7850	2.3888	2.5401
H6	1.0929	2.1396	2.0103	2.5645	1.7850		2.5401	3.0434
H7	2.1286	1.0945	3.2967	2.0128	2.3888	2.5401		1.7850
H8	2.1396	1.0929	2.5645	2.0103	2.5401	3.0434	1.7850

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	110.827	C1	C2	H7	109.458
C1	C2	H8	110.427	C2	C1	F3	110.827
C2	C1	H5	109.458	C2	C1	H6	110.427
F3	C1	H5	108.406	F3	C1	H6	108.305
F4	C2	H7	108.406	F4	C2	H8	108.305
H5	C1	H6	109.375	H7	C2	H8	109.375

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.117
2	C	0.117
3	F	-0.230
4	F	-0.230
5	H	0.049
6	H	0.064
7	H	0.049
8	H	0.064

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	2.550	2.550
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.636	1.538	0.000
y	1.538	-25.921	0.000
z	0.000	0.000	-22.236

Traceless
	x	y	z
x	2.442	1.538	0.000
y	1.538	-3.985	0.000
z	0.000	0.000	1.543

Polar
3z²-r²	3.085
x²-y²	4.285
xy	1.538
xz	0.000
yz	0.000

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

	x	y	z
x	3.818	0.070	0.000
y	0.070	4.097	0.000
z	0.000	0.000	3.922

<r²> (average value of r²) Å²

<r²>	79.347
(<r²>)^1/2	8.908

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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