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 M06-2X/6-311G*

	hartrees
Energy at 0K	-278.255395
Energy at 298.15K
HF Energy	-278.255395
Nuclear repulsion energy	126.101524

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 M06-2X/6-311G*

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	3099	3099	0.00	201.33	0.09	0.16
2	A_g	1542	1542	0.00	16.08	0.75	0.86
3	A_g	1488	1488	0.00	2.68	0.39	0.56
4	A_g	1122	1122	0.00	10.13	0.75	0.86
5	A_g	1106	1106	0.00	5.94	0.22	0.36
6	A_g	469	469	0.00	2.95	0.51	0.68
7	A_u	3171	3171	57.17	0.00	0.00	0.00
8	A_u	1261	1261	4.78	0.00	0.00	0.00
9	A_u	825	825	0.24	0.00	0.00	0.00
10	A_u	129	129	14.41	0.00	0.00	0.00
11	B_g	3146	3146	0.00	119.17	0.75	0.86
12	B_g	1321	1321	0.00	15.36	0.75	0.86
13	B_g	1197	1197	0.00	4.03	0.75	0.86
14	B_u	3105	3105	58.09	0.00	0.00	0.00
15	B_u	1552	1552	3.01	0.00	0.00	0.00
16	B_u	1382	1382	13.71	0.00	0.00	0.00
17	B_u	1130	1130	213.28	0.00	0.00	0.00
18	B_u	284	284	20.93	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13664.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13664.3 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 M06-2X/6-311G*

A	B	C
1.07098	0.13028	0.12153

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.424	0.627	0.000
C2	-0.424	-0.627	0.000
F3	-0.424	1.716	0.000
F4	0.424	-1.716	0.000
H5	1.052	0.669	0.892
H6	1.052	0.669	-0.892
H7	-1.052	-0.669	0.892
H8	-1.052	-0.669	-0.892

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5131	1.3806	2.3425	1.0916	1.0916	2.1566	2.1566
C2	1.5131		2.3425	1.3806	2.1566	2.1566	1.0916	1.0916
F3	1.3806	2.3425		3.5352	2.0176	2.0176	2.6222	2.6222
F4	2.3425	1.3806	3.5352		2.6222	2.6222	2.0176	2.0176
H5	1.0916	2.1566	2.0176	2.6222		1.7843	2.4923	3.0652
H6	1.0916	2.1566	2.0176	2.6222	1.7843		3.0652	2.4923
H7	2.1566	1.0916	2.6222	2.0176	2.4923	3.0652		1.7843
H8	2.1566	1.0916	2.6222	2.0176	3.0652	2.4923	1.7843

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	108.012	C1	C2	H7	110.739
C1	C2	H8	110.739	C2	C1	F3	108.012
C2	C1	H5	110.739	C2	C1	H6	110.739
F3	C1	H5	108.835	F3	C1	H6	108.835
F4	C2	H7	108.835	F4	C2	H8	108.835
H5	C1	H6	109.624	H7	C2	H8	109.624

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.159
2	C	-0.159
3	F	-0.280
4	F	-0.280
5	H	0.219
6	H	0.219
7	H	0.219
8	H	0.219

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	-22.021	2.940	0.000
y	2.940	-29.289	0.000
z	0.000	0.000	-21.415

Traceless
	x	y	z
x	3.331	2.940	0.000
y	2.940	-7.570	0.000
z	0.000	0.000	4.240

Polar
3z²-r²	8.479
x²-y²	7.267
xy	2.940
xz	0.000
yz	0.000

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

	x	y	z
x	3.550	0.051	0.000
y	0.051	3.488	0.000
z	0.000	0.000	3.324

<r²> (average value of r²) Å²

<r²>	87.644
(<r²>)^1/2	9.362

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-278.255938
Energy at 298.15K
HF Energy	-278.255938
Nuclear repulsion energy	128.352110

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 M06-2X/6-311G*

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	3139	3139	20.44	89.89	0.75	0.86
2	A	3092	3092	31.60	175.60	0.03	0.06
3	A	1521	1521	0.00	1.59	0.74	0.85
4	A	1474	1474	18.62	3.25	0.36	0.53
5	A	1329	1329	2.72	17.34	0.72	0.84
6	A	1162	1162	72.25	3.11	0.56	0.72
7	A	1149	1149	22.01	2.45	0.57	0.73
8	A	899	899	23.79	5.34	0.27	0.42
9	A	331	331	0.38	0.39	0.41	0.58
10	A	148	148	3.93	0.05	0.75	0.86
11	B	3151	3151	42.24	13.46	0.75	0.86
12	B	3084	3084	14.53	37.06	0.75	0.86
13	B	1519	1519	8.20	11.99	0.75	0.86
14	B	1431	1431	11.12	1.01	0.75	0.86
15	B	1288	1288	6.67	5.38	0.75	0.86
16	B	1133	1133	52.03	3.38	0.75	0.86
17	B	927	927	39.39	3.21	0.75	0.86
18	B	505	505	17.57	0.65	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13641.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13641.1 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 M06-2X/6-311G*

A	B	C
0.57755	0.17026	0.14848

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.702	0.513
C2	-0.266	-0.702	0.513
F3	-0.266	1.406	-0.547
F4	0.266	-1.406	-0.547
H5	-0.014	1.212	1.439
H6	1.353	0.695	0.407
H7	0.014	-1.212	1.439
H8	-1.353	-0.695	0.407

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5022	1.3791	2.3603	1.0937	1.0924	2.1418	2.1417
C2	1.5022		2.3603	1.3791	2.1418	2.1417	1.0937	1.0924
F3	1.3791	2.3603		2.8627	2.0118	2.0094	3.2986	2.5516
F4	2.3603	1.3791	2.8627		3.2986	2.5516	2.0118	2.0094
H5	1.0937	2.1418	2.0118	3.2986		1.7890	2.4244	2.5492
H6	1.0924	2.1417	2.0094	2.5516	1.7890		2.5492	3.0429
H7	2.1418	1.0937	3.2986	2.0118	2.4244	2.5492		1.7890
H8	2.1417	1.0924	2.5516	2.0094	2.5492	3.0429	1.7890

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	109.930	C1	C2	H7	110.202
C1	C2	H8	110.266	C2	C1	F3	109.930
C2	C1	H5	110.202	C2	C1	H6	110.266
F3	C1	H5	108.334	F3	C1	H6	108.223
F4	C2	H7	108.334	F4	C2	H8	108.223
H5	C1	H6	109.838	H7	C2	H8	109.838

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.155
2	C	-0.155
3	F	-0.275
4	F	-0.275
5	H	0.208
6	H	0.222
7	H	0.208
8	H	0.222

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	2.784	2.784
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.622	1.572	0.000
y	1.572	-26.139	0.000
z	0.000	0.000	-22.226

Traceless
	x	y	z
x	2.561	1.572	0.000
y	1.572	-4.215	0.000
z	0.000	0.000	1.654

Polar
3z²-r²	3.308
x²-y²	4.517
xy	1.572
xz	0.000
yz	0.000

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

	x	y	z
x	3.429	0.066	0.000
y	0.066	3.564	0.000
z	0.000	0.000	3.453

<r²> (average value of r²) Å²

<r²>	78.805
(<r²>)^1/2	8.877

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

using model chemistry: M06-2X/6-311G*

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: M06-2X/6-311G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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