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 B3PW91/6-31G*

	hartrees
Energy at 0K	-278.176848
Energy at 298.15K
HF Energy	-278.176848
Nuclear repulsion energy	125.701720

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3069	2936	0.00
2	A_g	1547	1480	0.00
3	A_g	1481	1417	0.00
4	A_g	1105	1057	0.00
5	A_g	1096	1049	0.00
6	A_g	462	442	0.00
7	A_u	3139	3003	76.11
8	A_u	1246	1192	2.54
9	A_u	822	787	0.02
10	A_u	135	130	11.24
11	B_g	3114	2979	0.00
12	B_g	1313	1256	0.00
13	B_g	1194	1142	0.00
14	B_u	3075	2942	70.33
15	B_u	1558	1491	2.17
16	B_u	1380	1320	17.14
17	B_u	1118	1069	185.42
18	B_u	274	262	17.13

Unscaled Zero Point Vibrational Energy (zpe) 13563.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12976.4 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 B3PW91/6-31G*

A	B	C
1.06926	0.12920	0.12055

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.630	0.000
C2	-0.423	-0.630	0.000
F3	-0.423	1.724	0.000
F4	0.423	-1.724	0.000
H5	1.059	0.665	0.892
H6	1.059	0.665	-0.892
H7	-1.059	-0.665	0.892
H8	-1.059	-0.665	-0.892

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5173	1.3830	2.3537	1.0961	1.0961	2.1607	2.1607
C2	1.5173		2.3537	1.3830	2.1607	2.1607	1.0961	1.0961
F3	1.3830	2.3537		3.5500	2.0283	2.0283	2.6279	2.6279
F4	2.3537	1.3830	3.5500		2.6279	2.6279	2.0283	2.0283
H5	1.0961	2.1607	2.0283	2.6279		1.7836	2.5013	3.0721
H6	1.0961	2.1607	2.0283	2.6279	1.7836		3.0721	2.5013
H7	2.1607	1.0961	2.6279	2.0283	2.5013	3.0721		1.7836
H8	2.1607	1.0961	2.6279	2.0283	3.0721	2.5013	1.7836

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	108.401	C1	C2	H7	110.500
C1	C2	H8	110.500	C2	C1	F3	108.401
C2	C1	H5	110.500	C2	C1	H6	110.500
F3	C1	H5	109.259	F3	C1	H6	109.259
F4	C2	H7	109.259	F4	C2	H8	109.259
H5	C1	H6	108.899	H7	C2	H8	108.899

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.029
2	C	-0.029
3	F	-0.309
4	F	-0.309
5	H	0.169
6	H	0.169
7	H	0.169
8	H	0.169

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	-21.522	2.517	0.000
y	2.517	-27.973	0.000
z	0.000	0.000	-21.206

Traceless
	x	y	z
x	3.068	2.517	0.000
y	2.517	-6.609	0.000
z	0.000	0.000	3.541

Polar
3z²-r²	7.083
x²-y²	6.451
xy	2.517
xz	0.000
yz	0.000

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

	x	y	z
x	3.523	0.032	0.000
y	0.032	3.459	0.000
z	0.000	0.000	3.392

<r²> (average value of r²) Å²

<r²>	87.776
(<r²>)^1/2	9.369

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-278.177458
Energy at 298.15K
HF Energy	-278.177458
Nuclear repulsion energy	127.829515

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	2971	22.51
2	A	3061	2929	42.80
3	A	1527	1461	0.51
4	A	1465	1401	19.96
5	A	1317	1260	1.43
6	A	1155	1105	36.51
7	A	1139	1090	48.16
8	A	891	852	20.38
9	A	324	310	0.39
10	A	149	143	3.01
11	B	3120	2985	58.00
12	B	3049	2917	16.54
13	B	1524	1458	6.95
14	B	1432	1370	14.04
15	B	1273	1218	4.31
16	B	1121	1073	43.94
17	B	923	883	33.55
18	B	495	474	14.38

Unscaled Zero Point Vibrational Energy (zpe) 13535.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12949.3 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 B3PW91/6-31G*

A	B	C
0.57730	0.16787	0.14645

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.263	0.706	0.511
C2	-0.263	-0.706	0.511
F3	-0.263	1.420	-0.549
F4	0.263	-1.420	-0.549
H5	-0.020	1.204	1.448
H6	1.356	0.702	0.425
H7	0.020	-1.204	1.448
H8	-1.356	-0.702	0.425

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5064	1.3812	2.3749	1.0984	1.0967	2.1411	2.1467
C2	1.5064		2.3749	1.3812	2.1411	2.1467	1.0984	1.0967
F3	1.3812	2.3749		2.8873	2.0232	2.0204	3.3090	2.5774
F4	2.3749	1.3812	2.8873		3.3090	2.5774	2.0232	2.0204
H5	1.0984	2.1411	2.0232	3.3090		1.7870	2.4078	2.5421
H6	1.0967	2.1467	2.0204	2.5774	1.7870		2.5421	3.0534
H7	2.1411	1.0984	3.3090	2.0232	2.4078	2.5421		1.7870
H8	2.1467	1.0967	2.5774	2.0204	2.5421	3.0534	1.7870

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	110.593	C1	C2	H7	109.571
C1	C2	H8	110.116	C2	C1	F3	110.593
C2	C1	H5	109.571	C2	C1	H6	110.116
F3	C1	H5	108.825	F3	C1	H6	108.712
F4	C2	H7	108.825	F4	C2	H8	108.712
H5	C1	H6	108.990	H7	C2	H8	108.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.019
2	C	-0.019
3	F	-0.305
4	F	-0.305
5	H	0.153
6	H	0.171
7	H	0.153
8	H	0.171

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	2.453	2.453
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.291	1.392	0.000
y	1.392	-25.354	0.000
z	0.000	0.000	-21.774

Traceless
	x	y	z
x	2.273	1.392	0.000
y	1.392	-3.822	0.000
z	0.000	0.000	1.549

Polar
3z²-r²	3.098
x²-y²	4.063
xy	1.392
xz	0.000
yz	0.000

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

	x	y	z
x	3.451	0.038	0.000
y	0.038	3.563	0.000
z	0.000	0.000	3.499

<r²> (average value of r²) Å²

<r²>	79.232
(<r²>)^1/2	8.901

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

using model chemistry: B3PW91/6-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: B3PW91/6-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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