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 B2PLYP/6-31G*

	hartrees
Energy at 0K	-278.023803
Energy at 298.15K
HF Energy	-277.829144
Nuclear repulsion energy	125.524882

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 B2PLYP/6-31G*

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	3104	2947	0.00	187.38	0.10	0.17
2	A_g	1573	1493	0.00	22.18	0.73	0.84
3	A_g	1498	1422	0.00	3.90	0.68	0.81
4	A_g	1111	1054	0.00	7.73	0.45	0.62
5	A_g	1094	1038	0.00	9.34	0.51	0.67
6	A_g	464	440	0.00	2.83	0.51	0.67
7	A_u	3176	3014	70.65	0.00	0.00	0.00
8	A_u	1255	1191	2.99	0.00	0.00	0.00
9	A_u	833	791	0.12	0.00	0.00	0.00
10	A_u	137	130	12.18	0.00	0.00	0.00
11	B_g	3152	2991	0.00	120.30	0.75	0.86
12	B_g	1327	1260	0.00	17.81	0.75	0.86
13	B_g	1208	1147	0.00	6.96	0.75	0.86
14	B_u	3109	2952	62.56	0.00	0.00	0.00
15	B_u	1583	1503	1.99	0.00	0.00	0.00
16	B_u	1394	1323	19.61	0.00	0.00	0.00
17	B_u	1106	1049	180.46	0.00	0.00	0.00
18	B_u	276	262	18.57	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13699.7 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 13003.8 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 B2PLYP/6-31G*

A	B	C
1.06400	0.12904	0.12034

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.627	0.000
C2	-0.426	-0.627	0.000
F3	-0.426	1.725	0.000
F4	0.426	-1.725	0.000
H5	1.058	0.663	0.891
H6	1.058	0.663	-0.891
H7	-1.058	-0.663	0.891
H8	-1.058	-0.663	-0.891

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5157	1.3906	2.3519	1.0929	1.0929	2.1588	2.1588
C2	1.5157		2.3519	1.3906	2.1588	2.1588	1.0929	1.0929
F3	1.3906	2.3519		3.5544	2.0311	2.0311	2.6263	2.6263
F4	2.3519	1.3906	3.5544		2.6263	2.6263	2.0311	2.0311
H5	1.0929	2.1588	2.0311	2.6263		1.7819	2.4975	3.0680
H6	1.0929	2.1588	2.0311	2.6263	1.7819		3.0680	2.4975
H7	2.1588	1.0929	2.6263	2.0311	2.4975	3.0680		1.7819
H8	2.1588	1.0929	2.6263	2.0311	3.0680	2.4975	1.7819

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	107.970	C1	C2	H7	110.657
C1	C2	H8	110.657	C2	C1	F3	107.970
C2	C1	H5	110.657	C2	C1	H6	110.657
F3	C1	H5	109.152	F3	C1	H6	109.152
F4	C2	H7	109.152	F4	C2	H8	109.152
H5	C1	H6	109.217	H7	C2	H8	109.217

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.017
2	C	0.017
3	F	-0.328
4	F	-0.328
5	H	0.156
6	H	0.156
7	H	0.156
8	H	0.156

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	-21.706	2.600	0.000
y	2.600	-28.379	0.000
z	0.000	0.000	-21.390

Traceless
	x	y	z
x	3.178	2.600	0.000
y	2.600	-6.831	0.000
z	0.000	0.000	3.653

Polar
3z²-r²	7.305
x²-y²	6.673
xy	2.600
xz	0.000
yz	0.000

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

	x	y	z
x	3.468	-0.004	0.000
y	-0.004	3.416	0.000
z	0.000	0.000	3.337

<r²> (average value of r²) Å²

<r²>	88.036
(<r²>)^1/2	9.383

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-278.024186
Energy at 298.15K
HF Energy	-277.829177
Nuclear repulsion energy	127.794541

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 B2PLYP/6-31G*

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	3143	2983	20.06	98.46	0.72	0.84
2	A	3095	2938	40.73	157.96	0.03	0.05
3	A	1553	1475	0.31	2.81	0.67	0.80
4	A	1485	1410	19.99	4.72	0.64	0.78
5	A	1327	1260	1.07	21.51	0.72	0.84
6	A	1167	1107	2.57	1.52	0.20	0.33
7	A	1141	1083	75.67	4.91	0.72	0.84
8	A	900	854	24.59	6.23	0.25	0.41
9	A	328	311	0.37	0.23	0.33	0.50
10	A	148	141	3.17	0.04	0.75	0.86
11	B	3156	2995	53.61	12.43	0.75	0.86
12	B	3084	2927	15.21	39.82	0.75	0.86
13	B	1551	1472	5.48	15.99	0.75	0.86
14	B	1453	1380	15.44	1.55	0.75	0.86
15	B	1283	1218	4.14	6.12	0.75	0.86
16	B	1118	1061	36.00	3.45	0.75	0.86
17	B	931	883	37.51	4.05	0.75	0.86
18	B	503	477	15.82	0.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13682.1 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 12987.1 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 B2PLYP/6-31G*

A	B	C
0.56846	0.16956	0.14728

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.705	0.518
C2	-0.265	-0.705	0.518
F3	-0.265	1.410	-0.554
F4	0.265	-1.410	-0.554
H5	-0.020	1.211	1.447
H6	1.354	0.699	0.428
H7	0.020	-1.211	1.447
H8	-1.354	-0.699	0.428

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5056	1.3882	2.3709	1.0954	1.0935	2.1433	2.1447
C2	1.5056		2.3709	1.3882	2.1433	2.1447	1.0954	1.0935
F3	1.3882	2.3709		2.8688	2.0255	2.0227	3.3099	2.5689
F4	2.3709	1.3882	2.8688		3.3099	2.5689	2.0255	2.0227
H5	1.0954	2.1433	2.0255	3.3099		1.7860	2.4232	2.5431
H6	1.0935	2.1447	2.0227	2.5689	1.7860		2.5431	3.0483
H7	2.1433	1.0954	3.3099	2.0255	2.4232	2.5431		1.7860
H8	2.1447	1.0935	2.5689	2.0227	2.5431	3.0483	1.7860

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	109.967	C1	C2	H7	109.978
C1	C2	H8	110.200	C2	C1	F3	109.967
C2	C1	H5	109.978	C2	C1	H6	110.200
F3	C1	H5	108.711	F3	C1	H6	108.598
F4	C2	H7	108.711	F4	C2	H8	108.598
H5	C1	H6	109.354	H7	C2	H8	109.354

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.026
2	C	0.026
3	F	-0.323
4	F	-0.323
5	H	0.140
6	H	0.158
7	H	0.140
8	H	0.158

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	2.554	2.554
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.482	1.426	0.000
y	1.426	-25.596	0.000
z	0.000	0.000	-21.942

Traceless
	x	y	z
x	2.287	1.426	0.000
y	1.426	-3.883	0.000
z	0.000	0.000	1.597

Polar
3z²-r²	3.193
x²-y²	4.113
xy	1.426
xz	0.000
yz	0.000

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

	x	y	z
x	3.395	0.017	0.000
y	0.017	3.489	0.000
z	0.000	0.000	3.461

<r²> (average value of r²) Å²

<r²>	79.094
(<r²>)^1/2	8.893

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

using model chemistry: B2PLYP/6-31G*

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: B2PLYP/6-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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