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	-278.037675
Energy at 298.15K
HF Energy	-277.835373
Nuclear repulsion energy	125.579135

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	3100	3100	0.00	190.76	0.09	0.17
2	A_g	1560	1560	0.00	21.68	0.73	0.84
3	A_g	1492	1492	0.00	3.40	0.68	0.81
4	A_g	1108	1108	0.00	8.08	0.48	0.65
5	A_g	1096	1096	0.00	8.82	0.47	0.64
6	A_g	464	464	0.00	2.81	0.50	0.67
7	A_u	3174	3174	69.18	0.00	0.00	0.00
8	A_u	1252	1252	3.11	0.00	0.00	0.00
9	A_u	830	830	0.13	0.00	0.00	0.00
10	A_u	135	135	11.94	0.00	0.00	0.00
11	B_g	3150	3150	0.00	119.19	0.75	0.86
12	B_g	1321	1321	0.00	17.28	0.75	0.86
13	B_g	1205	1205	0.00	6.37	0.75	0.86
14	B_u	3105	3105	63.49	0.00	0.00	0.00
15	B_u	1570	1570	1.99	0.00	0.00	0.00
16	B_u	1388	1388	18.71	0.00	0.00	0.00
17	B_u	1107	1107	179.12	0.00	0.00	0.00
18	B_u	276	276	18.36	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13667.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13667.0 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
1.06609	0.12909	0.12040

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	0.661	0.890
H6	1.058	0.661	-0.890
H7	-1.058	-0.661	0.890
H8	-1.058	-0.661	-0.890

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5151	1.3900	2.3517	1.0918	1.0918	2.1566	2.1566
C2	1.5151		2.3517	1.3900	2.1566	2.1566	1.0918	1.0918
F3	1.3900	2.3517		3.5538	2.0308	2.0308	2.6241	2.6241
F4	2.3517	1.3900	3.5538		2.6241	2.6241	2.0308	2.0308
H5	1.0918	2.1566	2.0308	2.6241		1.7794	2.4948	3.0644
H6	1.0918	2.1566	2.0308	2.6241	1.7794		3.0644	2.4948
H7	2.1566	1.0918	2.6241	2.0308	2.4948	3.0644		1.7794
H8	2.1566	1.0918	2.6241	2.0308	3.0644	2.4948	1.7794

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	108.020	C1	C2	H7	110.587
C1	C2	H8	110.587	C2	C1	F3	108.020
C2	C1	H5	110.587	C2	C1	H6	110.587
F3	C1	H5	109.234	F3	C1	H6	109.234
F4	C2	H7	109.234	F4	C2	H8	109.234
H5	C1	H6	109.151	H7	C2	H8	109.151

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.108
2	C	0.108
3	F	-0.332
4	F	-0.332
5	H	0.112
6	H	0.112
7	H	0.112
8	H	0.112

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	-21.707	2.587	0.000
y	2.587	-28.315	0.000
z	0.000	0.000	-21.412

Traceless
	x	y	z
x	3.157	2.587	0.000
y	2.587	-6.756	0.000
z	0.000	0.000	3.599

Polar
3z²-r²	7.198
x²-y²	6.609
xy	2.587
xz	0.000
yz	0.000

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

	x	y	z
x	3.504	-0.003	0.000
y	-0.003	3.468	0.000
z	0.000	0.000	3.368

<r²> (average value of r²) Å²

<r²>	87.983
(<r²>)^1/2	9.380

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-278.038083
Energy at 298.15K
HF Energy	-277.835478
Nuclear repulsion energy	127.824399

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	3141	3141	19.78	97.17	0.73	0.84
2	A	3091	3091	41.06	162.26	0.03	0.05
3	A	1540	1540	0.43	2.59	0.67	0.80
4	A	1479	1479	19.15	4.27	0.65	0.78
5	A	1324	1324	1.19	20.65	0.72	0.84
6	A	1162	1162	4.98	1.44	0.15	0.26
7	A	1142	1142	73.35	4.81	0.74	0.85
8	A	898	898	24.15	6.21	0.25	0.40
9	A	326	326	0.33	0.24	0.33	0.50
10	A	149	149	3.14	0.05	0.75	0.86
11	B	3154	3154	52.63	12.81	0.75	0.86
12	B	3080	3080	15.02	38.14	0.75	0.86
13	B	1537	1537	5.74	15.61	0.75	0.86
14	B	1444	1444	14.63	1.51	0.75	0.86
15	B	1280	1280	4.35	5.90	0.75	0.86
16	B	1118	1118	36.98	3.42	0.75	0.86
17	B	927	927	36.54	3.96	0.75	0.86
18	B	501	501	15.72	0.56	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13645.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13645.6 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 B2PLYP/6-31G**

A	B	C
0.56946	0.16944	0.14718

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	0.264	0.705	0.518
C2	-0.264	-0.705	0.518
F3	-0.264	1.411	-0.554
F4	0.264	-1.411	-0.554
H5	-0.022	1.207	1.447
H6	1.353	0.699	0.431
H7	0.022	-1.207	1.447
H8	-1.353	-0.699	0.431

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5047	1.3877	2.3714	1.0943	1.0925	2.1392	2.1426
C2	1.5047		2.3714	1.3877	2.1392	2.1426	1.0943	1.0925
F3	1.3877	2.3714		2.8710	2.0255	2.0226	3.3073	2.5704
F4	2.3714	1.3877	2.8710		3.3073	2.5704	2.0255	2.0226
H5	1.0943	2.1392	2.0255	3.3073		1.7833	2.4145	2.5369
H6	1.0925	2.1426	2.0226	2.5704	1.7833		2.5369	3.0454
H7	2.1392	1.0943	3.3073	2.0255	2.4145	2.5369		1.7833
H8	2.1426	1.0925	2.5704	2.0226	2.5369	3.0454	1.7833

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	110.084	C1	C2	H7	109.782
C1	C2	H8	110.159	C2	C1	F3	110.084
C2	C1	H5	109.782	C2	C1	H6	110.159
F3	C1	H5	108.819	F3	C1	H6	108.694
F4	C2	H7	108.819	F4	C2	H8	108.694
H5	C1	H6	109.273	H7	C2	H8	109.273

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.118
2	C	0.118
3	F	-0.328
4	F	-0.328
5	H	0.096
6	H	0.114
7	H	0.096
8	H	0.114

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	2.525	2.525
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.494	1.424	0.000
y	1.424	-25.558	0.000
z	0.000	0.000	-21.962

Traceless
	x	y	z
x	2.266	1.424	0.000
y	1.424	-3.830	0.000
z	0.000	0.000	1.564

Polar
3z²-r²	3.128
x²-y²	4.064
xy	1.424
xz	0.000
yz	0.000

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

	x	y	z
x	3.427	0.020	0.000
y	0.020	3.537	0.000
z	0.000	0.000	3.498

<r²> (average value of r²) Å²

<r²>	79.102
(<r²>)^1/2	8.894

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)

	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: 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)