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)

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Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-278.066409
Energy at 298.15K
HF Energy	-277.857962
Nuclear repulsion energy	124.953589

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/6-31+G**

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	3118	2970	0.00	210.12	0.08	0.15
2	A_g	1544	1470	0.00	12.10	0.74	0.85
3	A_g	1462	1393	0.00	3.80	0.67	0.80
4	A_g	1104	1052	0.00	7.74	0.47	0.64
5	A_g	1046	996	0.00	12.36	0.41	0.58
6	A_g	455	433	0.00	3.06	0.41	0.58
7	A_u	3198	3046	39.65	0.00	0.00	0.00
8	A_u	1236	1177	4.44	0.00	0.00	0.00
9	A_u	825	786	0.01	0.00	0.00	0.00
10	A_u	119	113	16.21	0.00	0.00	0.00
11	B_g	3175	3024	0.00	118.80	0.75	0.86
12	B_g	1310	1247	0.00	12.87	0.75	0.86
13	B_g	1183	1127	0.00	3.60	0.75	0.86
14	B_u	3123	2975	52.24	0.00	0.08	0.00
15	B_u	1549	1476	2.71	0.00	0.00	0.00
16	B_u	1368	1303	11.53	0.00	0.00	0.00
17	B_u	1052	1002	228.25	0.00	0.00	0.00
18	B_u	282	269	23.67	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13574.3 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 12928.2 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/6-31+G**

A	B	C
1.05724	0.12780	0.11921

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.430	0.624	0.000
C2	-0.430	-0.624	0.000
F3	-0.430	1.734	0.000
F4	0.430	-1.734	0.000
H5	1.052	0.678	0.894
H6	1.052	0.678	-0.894
H7	-1.052	-0.678	0.894
H8	-1.052	-0.678	-0.894

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5162	1.4043	2.3584	1.0902	1.0902	2.1661	2.1661
C2	1.5162		2.3584	1.4043	2.1661	2.1661	1.0902	1.0902
F3	1.4043	2.3584		3.5735	2.0278	2.0278	2.6465	2.6465
F4	2.3584	1.4043	3.5735		2.6465	2.6465	2.0278	2.0278
H5	1.0902	2.1661	2.0278	2.6465		1.7875	2.5034	3.0761
H6	1.0902	2.1661	2.0278	2.6465	1.7875		3.0761	2.5034
H7	2.1661	1.0902	2.6465	2.0278	2.5034	3.0761		1.7875
H8	2.1661	1.0902	2.6465	2.0278	3.0761	2.5034	1.7875

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	107.651	C1	C2	H7	111.365
C1	C2	H8	111.365	C2	C1	F3	107.651
C2	C1	H5	111.365	C2	C1	H6	111.365
F3	C1	H5	108.098	F3	C1	H6	108.098
F4	C2	H7	108.098	F4	C2	H8	108.098
H5	C1	H6	110.119	H7	C2	H8	110.119

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.041
2	C	0.041
3	F	-0.342
4	F	-0.342
5	H	0.151
6	H	0.151
7	H	0.151
8	H	0.151

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	-22.441	3.521	0.000
y	3.521	-30.493	0.000
z	0.000	0.000	-21.823

Traceless
	x	y	z
x	3.717	3.521	0.000
y	3.521	-8.361	0.000
z	0.000	0.000	4.644

Polar
3z²-r²	9.288
x²-y²	8.052
xy	3.521
xz	0.000
yz	0.000

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

	x	y	z
x	3.944	-0.121	0.000
y	-0.121	4.085	0.000
z	0.000	0.000	3.621

<r²> (average value of r²) Å²

<r²>	89.386
(<r²>)^1/2	9.454

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-278.067238
Energy at 298.15K
HF Energy	-277.858500
Nuclear repulsion energy	127.038506

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/6-31+G**

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	3164	3013	9.99	100.61	0.71	0.83
2	A	3105	2958	39.92	192.76	0.02	0.03
3	A	1516	1444	0.66	2.25	0.72	0.84
4	A	1454	1385	15.53	2.69	0.47	0.64
5	A	1309	1246	2.21	14.52	0.71	0.83
6	A	1141	1087	0.36	1.46	0.23	0.37
7	A	1111	1058	87.85	5.30	0.50	0.66
8	A	876	834	33.78	6.39	0.19	0.32
9	A	325	310	0.40	0.42	0.28	0.44
10	A	149	142	4.44	0.14	0.71	0.83
11	B	3176	3024	30.19	12.55	0.75	0.86
12	B	3095	2948	8.27	40.24	0.75	0.86
13	B	1514	1442	7.60	11.16	0.75	0.86
14	B	1415	1348	12.84	0.61	0.75	0.86
15	B	1263	1203	5.20	3.77	0.75	0.86
16	B	1081	1029	51.80	4.03	0.75	0.86
17	B	905	862	52.74	3.82	0.75	0.86
18	B	497	474	18.39	0.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13547.5 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 12902.6 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/6-31+G**

A	B	C
0.57306	0.16492	0.14446

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.271	0.701	0.515
C2	-0.271	-0.701	0.515
F3	-0.271	1.435	-0.548
F4	0.271	-1.435	-0.548
H5	-0.007	1.208	1.443
H6	1.356	0.701	0.398
H7	0.007	-1.208	1.443
H8	-1.356	-0.701	0.398

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5040	1.4008	2.3859	1.0932	1.0910	2.1395	2.1516
C2	1.5040		2.3859	1.4008	2.1395	2.1516	1.0932	1.0910
F3	1.4008	2.3859		2.9202	2.0207	2.0200	3.3205	2.5756
F4	2.3859	1.4008	2.9202		3.3205	2.5756	2.0207	2.0200
H5	1.0932	2.1395	2.0207	3.3205		1.7908	2.4168	2.5609
H6	1.0910	2.1516	2.0200	2.5756	1.7908		2.5609	3.0532
H7	2.1395	1.0932	3.3205	2.0207	2.4168	2.5609		1.7908
H8	2.1516	1.0910	2.5756	2.0200	2.5609	3.0532	1.7908

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	110.392	C1	C2	H7	109.916
C1	C2	H8	111.023	C2	C1	F3	110.392
C2	C1	H5	109.916	C2	C1	H6	111.023
F3	C1	H5	107.600	F3	C1	H6	107.677
F4	C2	H7	107.600	F4	C2	H8	107.677
H5	C1	H6	110.148	H7	C2	H8	110.148

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.046
2	C	0.046
3	F	-0.338
4	F	-0.338
5	H	0.138
6	H	0.153
7	H	0.138
8	H	0.153

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	3.069	3.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.035	1.933	0.000
y	1.933	-27.082	0.000
z	0.000	0.000	-22.742

Traceless
	x	y	z
x	2.877	1.933	0.000
y	1.933	-4.693	0.000
z	0.000	0.000	1.816

Polar
3z²-r²	3.633
x²-y²	5.047
xy	1.933
xz	0.000
yz	0.000

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

	x	y	z
x	3.770	-0.003	0.000
y	-0.003	4.074	0.000
z	0.000	0.000	3.958

<r²> (average value of r²) Å²

<r²>	80.773
(<r²>)^1/2	8.987

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

using model chemistry: B2PLYP/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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