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/STO-3G

	hartrees
Energy at 0K	-274.070315
Energy at 298.15K
HF Energy	-274.021950
Nuclear repulsion energy	122.139048

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/STO-3G

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	3288	3288	0.00	74.54	0.14	0.25
2	A_g	1683	1683	0.00	25.25	0.75	0.86
3	A_g	1568	1568	0.00	4.16	0.62	0.77
4	A_g	1224	1224	0.00	7.21	0.61	0.76
5	A_g	1070	1070	0.00	9.14	0.34	0.51
6	A_g	451	451	0.00	2.78	0.53	0.70
7	A_u	3403	3403	20.54	0.00	0.00	0.00
8	A_u	1311	1311	7.26	0.00	0.00	0.00
9	A_u	843	843	0.01	0.00	0.00	0.00
10	A_u	76	76	3.45	0.00	0.00	0.00
11	B_g	3388	3388	0.00	59.83	0.75	0.86
12	B_g	1399	1399	0.00	21.78	0.75	0.86
13	B_g	1203	1203	0.00	4.46	0.75	0.86
14	B_u	3294	3294	20.31	0.00	0.00	0.00
15	B_u	1696	1696	0.25	0.00	0.00	0.00
16	B_u	1455	1455	25.16	0.00	0.00	0.00
17	B_u	1235	1235	19.56	0.00	0.00	0.00
18	B_u	282	282	4.92	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14433.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14433.8 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/STO-3G

A	B	C
1.04539	0.11947	0.11186

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.672	0.000
C2	-0.423	-0.672	0.000
F3	-0.423	1.793	0.000
F4	0.423	-1.793	0.000
H5	1.082	0.681	0.900
H6	1.082	0.681	-0.900
H7	-1.082	-0.681	0.900
H8	-1.082	-0.681	-0.900

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5881	1.4052	2.4649	1.1154	1.1154	2.2149	2.2149
C2	1.5881		2.4649	1.4052	2.2149	2.2149	1.1154	1.1154
F3	1.4052	2.4649		3.6848	2.0771	2.0771	2.7136	2.7136
F4	2.4649	1.4052	3.6848		2.7136	2.7136	2.0771	2.0771
H5	1.1154	2.2149	2.0771	2.7136		1.7999	2.5570	3.1270
H6	1.1154	2.2149	2.0771	2.7136	1.7999		3.1270	2.5570
H7	2.2149	1.1154	2.7136	2.0771	2.5570	3.1270		1.7999
H8	2.2149	1.1154	2.7136	2.0771	3.1270	2.5570	1.7999

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	110.719	C1	C2	H7	108.767
C1	C2	H8	108.767	C2	C1	F3	110.719
C2	C1	H5	108.767	C2	C1	H6	108.767
F3	C1	H5	110.462	F3	C1	H6	110.462
F4	C2	H7	110.462	F4	C2	H8	110.462
H5	C1	H6	107.581	H7	C2	H8	107.581

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.022
2	C	-0.022
3	F	-0.110
4	F	-0.110
5	H	0.066
6	H	0.066
7	H	0.066
8	H	0.066

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	-20.182	1.507	0.000
y	1.507	-24.200	0.000
z	0.000	0.000	-19.937

Traceless
	x	y	z
x	1.887	1.507	0.000
y	1.507	-4.141	0.000
z	0.000	0.000	2.254

Polar
3z²-r²	4.508
x²-y²	4.018
xy	1.507
xz	0.000
yz	0.000

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

	x	y	z
x	1.882	-0.215	0.000
y	-0.215	2.149	0.000
z	0.000	0.000	1.663

<r²> (average value of r²) Å²

<r²>	91.837
(<r²>)^1/2	9.583

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B2PLYP/STO-3G

	hartrees
Energy at 0K	-274.070902
Energy at 298.15K
HF Energy	-274.022527
Nuclear repulsion energy	123.960596

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/STO-3G

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	3387	3387	6.96	49.76	0.75	0.86
2	A	3287	3287	12.38	65.29	0.07	0.14
3	A	1677	1677	0.34	3.60	0.74	0.85
4	A	1538	1538	4.47	5.67	0.71	0.83
5	A	1371	1371	2.79	15.67	0.74	0.85
6	A	1240	1240	8.12	4.29	0.67	0.80
7	A	1154	1154	2.07	4.07	0.53	0.70
8	A	924	924	0.51	7.33	0.25	0.40
9	A	298	298	0.04	0.43	0.53	0.69
10	A	104	104	1.27	0.16	0.75	0.86
11	B	3394	3394	13.38	10.81	0.75	0.86
12	B	3285	3285	6.84	12.86	0.75	0.86
13	B	1671	1671	1.34	19.23	0.75	0.86
14	B	1530	1530	23.44	3.12	0.75	0.86
15	B	1331	1331	7.08	5.88	0.75	0.86
16	B	1229	1229	2.99	2.75	0.75	0.86
17	B	973	973	4.65	3.08	0.75	0.86
18	B	484	484	4.58	0.79	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14438.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14438.0 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/STO-3G

A	B	C
0.56608	0.15238	0.13463

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.270	0.745	0.507
C2	-0.270	-0.745	0.507
F3	-0.270	1.495	-0.551
F4	0.270	-1.495	-0.551
H5	0.000	1.208	1.486
H6	1.383	0.721	0.437
H7	-0.000	-1.208	1.486
H8	-1.383	-0.721	0.437

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5850	1.4045	2.4778	1.1159	1.1156	2.2012	2.2104
C2	1.5850		2.4778	1.4045	2.2012	2.2104	1.1159	1.1156
F3	1.4045	2.4778		3.0387	2.0751	2.0748	3.3954	2.6699
F4	2.4778	1.4045	3.0387		3.3954	2.6699	2.0751	2.0748
H5	1.1159	2.2012	2.0751	3.3954		1.8025	2.4152	2.5950
H6	1.1156	2.2104	2.0748	2.6699	1.8025		2.5950	3.1191
H7	2.2012	1.1159	3.3954	2.0751	2.4152	2.5950		1.8025
H8	2.2104	1.1156	2.6699	2.0748	2.5950	3.1191	1.8025

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	111.817	C1	C2	H7	107.911
C1	C2	H8	108.613	C2	C1	F3	111.817
C2	C1	H5	107.911	C2	C1	H6	108.613
F3	C1	H5	110.313	F3	C1	H6	110.307
F4	C2	H7	110.313	F4	C2	H8	110.307
H5	C1	H6	107.755	H7	C2	H8	107.755

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.021
2	C	-0.021
3	F	-0.111
4	F	-0.111
5	H	0.065
6	H	0.067
7	H	0.065
8	H	0.067

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	1.430	1.430
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.017	0.836	0.000
y	0.836	-22.646	0.000
z	0.000	0.000	-20.272

Traceless
	x	y	z
x	1.442	0.836	0.000
y	0.836	-2.501	0.000
z	0.000	0.000	1.059

Polar
3z²-r²	2.118
x²-y²	2.629
xy	0.836
xz	0.000
yz	0.000

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

	x	y	z
x	1.745	-0.080	0.000
y	-0.080	1.967	0.000
z	0.000	0.000	1.981

<r²> (average value of r²) Å²

<r²>	83.324
(<r²>)^1/2	9.128

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

using model chemistry: B2PLYP/STO-3G

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/STO-3G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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