CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H anti	¹A_g
1	2	no	C2 gauche	¹A

Conformer 1 (C2H anti)

Jump to S1C2

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-276.941348
Energy at 298.15K
HF Energy	-276.941348
Nuclear repulsion energy	127.373224

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 HF/6-31G(2df,p)

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	3206	2903	0.00	186.03	0.09	0.17
2	A_g	1650	1494	0.00	14.52	0.74	0.85
3	A_g	1601	1449	0.00	1.73	0.39	0.56
4	A_g	1201	1087	0.00	8.75	0.66	0.79
5	A_g	1156	1047	0.00	8.72	0.24	0.39
6	A_g	498	451	0.00	2.27	0.42	0.59
7	A_u	3274	2964	84.15	0.00	0.00	0.00
8	A_u	1352	1224	7.42	0.00	0.00	0.00
9	A_u	869	787	0.33	0.00	0.00	0.00
10	A_u	141	128	13.45	0.00	0.00	0.00
11	B_g	3245	2939	0.00	113.69	0.75	0.86
12	B_g	1407	1274	0.00	14.03	0.75	0.86
13	B_g	1292	1169	0.00	2.72	0.75	0.86
14	B_u	3209	2906	73.35	0.00	0.00	0.00
15	B_u	1658	1501	2.89	0.00	0.00	0.00
16	B_u	1488	1347	21.15	0.00	0.00	0.00
17	B_u	1205	1091	243.17	0.00	0.00	0.00
18	B_u	303	274	19.60	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14376.2 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 13017.7 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 HF/6-31G(2df,p)

A	B	C
1.08844	0.13276	0.12378

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.419	0.631	0.000
C2	-0.419	-0.631	0.000
F3	-0.419	1.698	0.000
F4	0.419	-1.698	0.000
H5	1.047	0.672	0.882
H6	1.047	0.672	-0.882
H7	-1.047	-0.672	0.882
H8	-1.047	-0.672	-0.882

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5137	1.3566	2.3285	1.0838	1.0838	2.1499	2.1499
C2	1.5137		2.3285	1.3566	2.1499	2.1499	1.0838	1.0838
F3	1.3566	2.3285		3.4976	1.9945	1.9945	2.6057	2.6057
F4	2.3285	1.3566	3.4976		2.6057	2.6057	1.9945	1.9945
H5	1.0838	2.1499	1.9945	2.6057		1.7647	2.4876	3.0500
H6	1.0838	2.1499	1.9945	2.6057	1.7647		3.0500	2.4876
H7	2.1499	1.0838	2.6057	1.9945	2.4876	3.0500		1.7647
H8	2.1499	1.0838	2.6057	1.9945	3.0500	2.4876	1.7647

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	108.312	C1	C2	H7	110.630
C1	C2	H8	110.630	C2	C1	F3	108.312
C2	C1	H5	110.630	C2	C1	H6	110.630
F3	C1	H5	109.120	F3	C1	H6	109.120
F4	C2	H7	109.120	F4	C2	H8	109.120
H5	C1	H6	108.998	H7	C2	H8	108.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.010
2	C	0.010
3	F	-0.280
4	F	-0.280
5	H	0.135
6	H	0.135
7	H	0.135
8	H	0.135

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	-21.677	2.935	0.000
y	2.935	-28.606	0.000
z	0.000	0.000	-21.138

Traceless
	x	y	z
x	3.195	2.935	0.000
y	2.935	-7.198	0.000
z	0.000	0.000	4.003

Polar
3z²-r²	8.007
x²-y²	6.928
xy	2.935
xz	0.000
yz	0.000

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

	x	y	z
x	3.528	0.055	0.000
y	0.055	3.501	0.000
z	0.000	0.000	3.434

<r²> (average value of r²) Å²

<r²>	86.095
(<r²>)^1/2	9.279

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-276.941306
Energy at 298.15K
HF Energy	-276.941306
Nuclear repulsion energy	129.636619

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 HF/6-31G(2df,p)

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	3242	2936	29.45	85.88	0.75	0.86
2	A	3203	2900	39.94	160.64	0.03	0.07
3	A	1631	1476	0.05	2.17	0.74	0.85
4	A	1589	1439	19.75	2.00	0.33	0.49
5	A	1416	1282	3.75	14.30	0.71	0.83
6	A	1249	1131	56.74	2.08	0.26	0.41
7	A	1225	1109	53.14	4.04	0.67	0.80
8	A	945	856	24.03	7.41	0.21	0.34
9	A	343	310	0.27	0.17	0.27	0.42
10	A	154	139	3.73	0.02	0.75	0.86
11	B	3257	2950	66.49	12.42	0.75	0.86
12	B	3188	2886	20.27	36.78	0.75	0.86
13	B	1627	1474	5.46	10.54	0.75	0.86
14	B	1542	1396	15.37	0.72	0.75	0.86
15	B	1379	1249	9.05	4.09	0.75	0.86
16	B	1213	1098	49.66	3.10	0.75	0.86
17	B	992	899	45.22	2.80	0.75	0.86
18	B	539	488	17.82	0.34	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14366.5 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 13008.8 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 HF/6-31G(2df,p)

A	B	C
0.58811	0.17395	0.15114

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.256	0.708	0.509
C2	-0.256	-0.708	0.509
F3	-0.256	1.388	-0.546
F4	0.256	-1.388	-0.546
H5	-0.043	1.206	1.425
H6	1.338	0.716	0.433
H7	0.043	-1.206	1.425
H8	-1.338	-0.716	0.433

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5051	1.3553	2.3463	1.0856	1.0843	2.1327	2.1383
C2	1.5051		2.3463	1.3553	2.1327	2.1383	1.0856	1.0843
F3	1.3553	2.3463		2.8238	1.9907	1.9876	3.2720	2.5607
F4	2.3463	1.3553	2.8238		3.2720	2.5607	1.9907	1.9876
H5	1.0856	2.1327	1.9907	3.2720		1.7694	2.4138	2.5207
H6	1.0843	2.1383	1.9876	2.5607	1.7694		2.5207	3.0344
H7	2.1327	1.0856	3.2720	1.9907	2.4138	2.5207		1.7694
H8	2.1383	1.0843	2.5607	1.9876	2.5207	3.0344	1.7694

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	110.112	C1	C2	H7	109.756
C1	C2	H8	110.281	C2	C1	F3	110.112
C2	C1	H5	109.756	C2	C1	H6	110.281
F3	C1	H5	108.786	F3	C1	H6	108.612
F4	C2	H7	108.786	F4	C2	H8	108.612
H5	C1	H6	109.263	H7	C2	H8	109.263

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.021
2	C	0.021
3	F	-0.281
4	F	-0.281
5	H	0.123
6	H	0.137
7	H	0.123
8	H	0.137

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	2.679	2.679
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.306	1.541	0.000
y	1.541	-25.572	0.000
z	0.000	0.000	-21.993

Traceless
	x	y	z
x	2.476	1.541	0.000
y	1.541	-3.922	0.000
z	0.000	0.000	1.446

Polar
3z²-r²	2.892
x²-y²	4.266
xy	1.541
xz	0.000
yz	0.000

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

	x	y	z
x	3.467	0.036	0.000
y	0.036	3.569	0.000
z	0.000	0.000	3.484

<r²> (average value of r²) Å²

<r²>	77.433
(<r²>)^1/2	8.800

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

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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