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 B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-278.417111
Energy at 298.15K
HF Energy	-278.417111
Nuclear repulsion energy	125.386209

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 B3LYP/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	3050	2936	0.00	241.18	0.06	0.12
2	A_g	1515	1459	0.00	10.77	0.72	0.84
3	A_g	1444	1390	0.00	2.56	0.45	0.62
4	A_g	1079	1038	0.00	6.54	0.35	0.52
5	A_g	1052	1012	0.00	8.70	0.57	0.72
6	A_g	456	439	0.00	2.87	0.46	0.63
7	A_u	3118	3002	47.77	0.00	0.00	0.00
8	A_u	1232	1186	4.16	0.00	0.00	0.00
9	A_u	817	787	0.00	0.00	0.00	0.00
10	A_u	115	110	13.06	0.00	0.00	0.00
11	B_g	3091	2976	0.00	120.81	0.75	0.86
12	B_g	1301	1252	0.00	10.57	0.75	0.86
13	B_g	1174	1130	0.00	2.81	0.75	0.86
14	B_u	3057	2942	57.68	0.00	0.00	0.00
15	B_u	1526	1469	3.32	0.00	0.00	0.00
16	B_u	1364	1313	7.46	0.00	0.00	0.00
17	B_u	1058	1019	213.97	0.00	0.00	0.00
18	B_u	282	271	19.26	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13364.3 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 12864.5 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 B3LYP/Def2TZVPP

A	B	C
1.06867	0.12835	0.11980

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.628	0.000
C2	-0.425	-0.628	0.000
F3	-0.425	1.730	0.000
F4	0.425	-1.730	0.000
H5	1.052	0.676	0.891
H6	1.052	0.676	-0.891
H7	-1.052	-0.676	0.891
H8	-1.052	-0.676	-0.891

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5161	1.3926	2.3577	1.0906	1.0906	2.1625	2.1625
C2	1.5161		2.3577	1.3926	2.1625	2.1625	1.0906	1.0906
F3	1.3926	2.3577		3.5634	2.0220	2.0220	2.6413	2.6413
F4	2.3577	1.3926	3.5634		2.6413	2.6413	2.0220	2.0220
H5	1.0906	2.1625	2.0220	2.6413		1.7821	2.5014	3.0713
H6	1.0906	2.1625	2.0220	2.6413	1.7821		3.0713	2.5014
H7	2.1625	1.0906	2.6413	2.0220	2.5014	3.0713		1.7821
H8	2.1625	1.0906	2.6413	2.0220	3.0713	2.5014	1.7821

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	108.222	C1	C2	H7	111.060
C1	C2	H8	111.060	C2	C1	F3	108.222
C2	C1	H5	111.060	C2	C1	H6	111.060
F3	C1	H5	108.417	F3	C1	H6	108.417
F4	C2	H7	108.417	F4	C2	H8	108.417
H5	C1	H6	109.580	H7	C2	H8	109.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.075
2	C	0.075
3	F	-0.253
4	F	-0.253
5	H	0.089
6	H	0.089
7	H	0.089
8	H	0.089

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	-22.256	3.069	0.000
y	3.069	-29.417	0.000
z	0.000	0.000	-21.694

Traceless
	x	y	z
x	3.299	3.069	0.000
y	3.069	-7.441	0.000
z	0.000	0.000	4.142

Polar
3z²-r²	8.284
x²-y²	7.160
xy	3.069
xz	0.000
yz	0.000

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

	x	y	z
x	4.090	-0.025	0.000
y	-0.025	4.261	0.000
z	0.000	0.000	3.793

<r²> (average value of r²) Å²

<r²>	88.742
(<r²>)^1/2	9.420

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-278.418599
Energy at 298.15K
HF Energy	-278.418599
Nuclear repulsion energy	127.423549

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 B3LYP/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	3085	2969	13.81	96.75	0.73	0.84
2	A	3043	2929	38.21	218.80	0.01	0.03
3	A	1489	1434	0.53	1.68	0.65	0.79
4	A	1434	1381	10.32	2.49	0.35	0.52
5	A	1303	1254	2.40	12.48	0.70	0.82
6	A	1126	1084	2.12	1.01	0.04	0.07
7	A	1101	1060	90.67	3.35	0.74	0.85
8	A	868	836	25.97	5.12	0.21	0.34
9	A	325	313	0.39	0.44	0.39	0.56
10	A	150	144	3.75	0.13	0.73	0.85
11	B	3099	2983	36.66	11.69	0.75	0.86
12	B	3032	2919	8.54	38.16	0.75	0.86
13	B	1489	1433	8.40	8.60	0.75	0.86
14	B	1405	1353	7.91	0.25	0.75	0.86
15	B	1260	1212	5.74	3.30	0.75	0.86
16	B	1079	1039	50.99	3.39	0.75	0.86
17	B	902	869	48.85	3.16	0.75	0.86
18	B	498	479	16.42	0.65	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13343.3 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 12844.3 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 B3LYP/Def2TZVPP

A	B	C
0.58100	0.16507	0.14481

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.702	0.509
C2	-0.268	-0.702	0.509
F3	-0.268	1.435	-0.544
F4	0.268	-1.435	-0.544
H5	-0.008	1.201	1.442
H6	1.354	0.702	0.401
H7	0.008	-1.201	1.442
H8	-1.354	-0.702	0.401

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5028	1.3906	2.3826	1.0931	1.0913	2.1350	2.1479
C2	1.5028		2.3826	1.3906	2.1350	2.1479	1.0931	1.0913
F3	1.3906	2.3826		2.9198	2.0168	2.0149	3.3119	2.5770
F4	2.3826	1.3906	2.9198		3.3119	2.5770	2.0168	2.0149
H5	1.0931	2.1350	2.0168	3.3119		1.7850	2.4015	2.5527
H6	1.0913	2.1479	2.0149	2.5770	1.7850		2.5527	3.0501
H7	2.1350	1.0931	3.3119	2.0168	2.4015	2.5527		1.7850
H8	2.1479	1.0913	2.5770	2.0149	2.5527	3.0501	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	110.807	C1	C2	H7	109.651
C1	C2	H8	110.790	C2	C1	F3	110.807
C2	C1	H5	109.651	C2	C1	H6	110.790
F3	C1	H5	107.981	F3	C1	H6	107.942
F4	C2	H7	107.981	F4	C2	H8	107.942
H5	C1	H6	109.607	H7	C2	H8	109.607

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.093
2	C	0.093
3	F	-0.249
4	F	-0.249
5	H	0.070
6	H	0.086
7	H	0.070
8	H	0.086

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	2.697	2.697
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.883	1.691	0.000
y	1.691	-26.397	0.000
z	0.000	0.000	-22.553

Traceless
	x	y	z
x	2.592	1.691	0.000
y	1.691	-4.179	0.000
z	0.000	0.000	1.587

Polar
3z²-r²	3.175
x²-y²	4.514
xy	1.691
xz	0.000
yz	0.000

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

	x	y	z
x	3.933	0.042	0.000
y	0.042	4.254	0.000
z	0.000	0.000	4.083

<r²> (average value of r²) Å²

<r²>	80.342
(<r²>)^1/2	8.963

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

using model chemistry: B3LYP/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: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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