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 HF/Def2TZVPP

	hartrees
Energy at 0K	-277.050212
Energy at 298.15K
HF Energy	-277.050212
Nuclear repulsion energy	127.178820

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/Def2TZVPP

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	3210	2910	0.00	229.92	0.07	0.13
2	A_g	1647	1493	0.00	8.32	0.75	0.86
3	A_g	1592	1443	0.00	2.78	0.30	0.46
4	A_g	1182	1071	0.00	9.72	0.75	0.85
5	A_g	1154	1046	0.00	7.54	0.18	0.31
6	A_g	497	450	0.00	2.42	0.41	0.58
7	A_u	3277	2970	69.56	0.00	0.00	0.00
8	A_u	1352	1225	8.29	0.00	0.00	0.00
9	A_u	874	792	0.16	0.00	0.00	0.00
10	A_u	138	125	15.54	0.00	0.00	0.00
11	B_g	3248	2944	0.00	111.76	0.75	0.86
12	B_g	1411	1278	0.00	9.62	0.75	0.86
13	B_g	1284	1164	0.00	1.79	0.75	0.86
14	B_u	3214	2913	72.44	0.00	0.00	0.00
15	B_u	1653	1499	3.78	0.00	0.00	0.00
16	B_u	1486	1347	16.03	0.00	0.00	0.00
17	B_u	1180	1069	281.20	0.00	0.00	0.00
18	B_u	312	283	22.48	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14354.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 13010.7 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/Def2TZVPP

A	B	C
1.08919	0.13221	0.12331

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.420	0.629	0.000
C2	-0.420	-0.629	0.000
F3	-0.420	1.702	0.000
F4	0.420	-1.702	0.000
H5	1.042	0.677	0.882
H6	1.042	0.677	-0.882
H7	-1.042	-0.677	0.882
H8	-1.042	-0.677	-0.882

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5117	1.3626	2.3307	1.0809	1.0809	2.1496	2.1496
C2	1.5117		2.3307	1.3626	2.1496	2.1496	1.0809	1.0809
F3	1.3626	2.3307		3.5061	1.9915	1.9915	2.6129	2.6129
F4	2.3307	1.3626	3.5061		2.6129	2.6129	1.9915	1.9915
H5	1.0809	2.1496	1.9915	2.6129		1.7644	2.4861	3.0485
H6	1.0809	2.1496	1.9915	2.6129	1.7644		3.0485	2.4861
H7	2.1496	1.0809	2.6129	1.9915	2.4861	3.0485		1.7644
H8	2.1496	1.0809	2.6129	1.9915	3.0485	2.4861	1.7644

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	108.253	C1	C2	H7	110.930
C1	C2	H8	110.930	C2	C1	F3	108.253
C2	C1	H5	110.930	C2	C1	H6	110.930
F3	C1	H5	108.629	F3	C1	H6	108.629
F4	C2	H7	108.629	F4	C2	H8	108.629
H5	C1	H6	109.404	H7	C2	H8	109.404

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.217
2	C	0.217
3	F	-0.305
4	F	-0.305
5	H	0.044
6	H	0.044
7	H	0.044
8	H	0.044

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	-21.958	3.329	0.000
y	3.329	-29.496	0.000
z	0.000	0.000	-21.298

Traceless
	x	y	z
x	3.439	3.329	0.000
y	3.329	-7.868	0.000
z	0.000	0.000	4.429

Polar
3z²-r²	8.858
x²-y²	7.538
xy	3.329
xz	0.000
yz	0.000

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

	x	y	z
x	3.728	-0.007	0.000
y	-0.007	3.803	0.000
z	0.000	0.000	3.496

<r²> (average value of r²) Å²

<r²>	86.612
(<r²>)^1/2	9.307

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-277.050699
Energy at 298.15K
HF Energy	-277.050699
Nuclear repulsion energy	129.279127

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/Def2TZVPP

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	3245	2941	23.77	84.80	0.75	0.85
2	A	3206	2906	43.99	205.76	0.02	0.04
3	A	1625	1473	0.56	1.38	0.75	0.86
4	A	1582	1434	15.95	1.87	0.09	0.16
5	A	1418	1285	5.08	10.25	0.70	0.82
6	A	1237	1121	42.43	1.59	0.20	0.34
7	A	1218	1104	80.90	3.93	0.69	0.81
8	A	940	852	28.93	6.30	0.18	0.30
9	A	348	315	0.25	0.29	0.34	0.51
10	A	160	145	4.42	0.07	0.75	0.85
11	B	3259	2954	55.79	11.20	0.75	0.86
12	B	3192	2894	13.63	35.99	0.75	0.86
13	B	1623	1471	6.70	6.92	0.75	0.86
14	B	1535	1392	13.53	0.15	0.75	0.86
15	B	1378	1249	10.17	2.92	0.75	0.86
16	B	1199	1087	63.06	3.77	0.75	0.86
17	B	991	898	55.46	2.63	0.75	0.86
18	B	543	492	20.23	0.46	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14348.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 13005.6 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/Def2TZVPP

A	B	C
0.59474	0.17071	0.14935

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.260	0.705	0.504
C2	-0.260	-0.705	0.504
F3	-0.260	1.406	-0.540
F4	0.260	-1.406	-0.540
H5	-0.030	1.199	1.422
H6	1.338	0.713	0.412
H7	0.030	-1.199	1.422
H8	-1.338	-0.713	0.412

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5022	1.3606	2.3542	1.0829	1.0814	2.1262	2.1383
C2	1.5022		2.3542	1.3606	2.1262	2.1383	1.0829	1.0814
F3	1.3606	2.3542		2.8597	1.9862	1.9849	3.2740	2.5607
F4	2.3542	1.3606	2.8597		3.2740	2.5607	1.9862	1.9849
H5	1.0829	2.1262	1.9862	3.2740		1.7683	2.3987	2.5274
H6	1.0814	2.1383	1.9849	2.5607	1.7683		2.5274	3.0321
H7	2.1262	1.0829	3.2740	1.9862	2.3987	2.5274		1.7683
H8	2.1383	1.0814	2.5607	1.9849	2.5274	3.0321	1.7683

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	110.545	C1	C2	H7	109.602
C1	C2	H8	110.656	C2	C1	F3	110.545
C2	C1	H5	109.602	C2	C1	H6	110.656
F3	C1	H5	108.215	F3	C1	H6	108.202
F4	C2	H7	108.215	F4	C2	H8	108.202
H5	C1	H6	109.572	H7	C2	H8	109.572

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.225
2	C	0.225
3	F	-0.299
4	F	-0.299
5	H	0.029
6	H	0.045
7	H	0.029
8	H	0.045

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	2.873	2.873
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.527	1.767	0.000
y	1.767	-26.165	0.000
z	0.000	0.000	-22.339

Traceless
	x	y	z
x	2.725	1.767	0.000
y	1.767	-4.232	0.000
z	0.000	0.000	1.507

Polar
3z²-r²	3.014
x²-y²	4.638
xy	1.767
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	0.028	0.000
y	0.028	3.786	0.000
z	0.000	0.000	3.698

<r²> (average value of r²) Å²

<r²>	78.293
(<r²>)^1/2	8.848

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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