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 PBE1PBE/Def2TZVPP

	hartrees
Energy at 0K	-278.123598
Energy at 298.15K
HF Energy	-278.123598
Nuclear repulsion energy	126.104283

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 PBE1PBE/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	3061	3061	0.00	241.88	0.06	0.12
2	A_g	1510	1510	0.00	10.63	0.72	0.84
3	A_g	1450	1450	0.00	2.46	0.41	0.58
4	A_g	1103	1103	0.00	7.98	0.67	0.80
5	A_g	1091	1091	0.00	6.17	0.27	0.43
6	A_g	464	464	0.00	2.66	0.46	0.63
7	A_u	3134	3134	45.75	0.00	0.00	0.00
8	A_u	1238	1238	4.14	0.00	0.00	0.00
9	A_u	812	812	0.02	0.00	0.00	0.00
10	A_u	115	115	12.16	0.00	0.00	0.00
11	B_g	3107	3107	0.00	118.82	0.75	0.86
12	B_g	1302	1302	0.00	10.68	0.75	0.86
13	B_g	1176	1176	0.00	2.30	0.75	0.86
14	B_u	3068	3068	58.09	0.00	0.00	0.00
15	B_u	1520	1520	4.38	0.00	0.00	0.00
16	B_u	1360	1360	6.76	0.00	0.00	0.00
17	B_u	1105	1105	212.72	0.00	0.00	0.00
18	B_u	280	280	17.89	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13448.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13448.0 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 PBE1PBE/Def2TZVPP

A	B	C
1.07718	0.12998	0.12133

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

Geometric Data calculated at PBE1PBE/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.627	0.000
C2	-0.422	-0.627	0.000
F3	-0.422	1.719	0.000
F4	0.422	-1.719	0.000
H5	1.052	0.671	0.891
H6	1.052	0.671	-0.891
H7	-1.052	-0.671	0.891
H8	-1.052	-0.671	-0.891

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5108	1.3793	2.3454	1.0925	1.0925	2.1564	2.1564
C2	1.5108		2.3454	1.3793	2.1564	2.1564	1.0925	1.0925
F3	1.3793	2.3454		3.5389	2.0156	2.0156	2.6272	2.6272
F4	2.3454	1.3793	3.5389		2.6272	2.6272	2.0156	2.0156
H5	1.0925	2.1564	2.0156	2.6272		1.7822	2.4957	3.0667
H6	1.0925	2.1564	2.0156	2.6272	1.7822		3.0667	2.4957
H7	2.1564	1.0925	2.6272	2.0156	2.4957	3.0667		1.7822
H8	2.1564	1.0925	2.6272	2.0156	3.0667	2.4957	1.7822

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	108.404	C1	C2	H7	110.833
C1	C2	H8	110.833	C2	C1	F3	108.404
C2	C1	H5	110.833	C2	C1	H6	110.833
F3	C1	H5	108.706	F3	C1	H6	108.706
F4	C2	H7	108.706	F4	C2	H8	108.706
H5	C1	H6	109.303	H7	C2	H8	109.303

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.071
2	C	0.071
3	F	-0.228
4	F	-0.228
5	H	0.079
6	H	0.079
7	H	0.079
8	H	0.079

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	-22.085	2.928	0.000
y	2.928	-28.927	0.000
z	0.000	0.000	-21.520

Traceless
	x	y	z
x	3.139	2.928	0.000
y	2.928	-7.125	0.000
z	0.000	0.000	3.986

Polar
3z²-r²	7.971
x²-y²	6.843
xy	2.928
xz	0.000
yz	0.000

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

	x	y	z
x	4.061	-0.007	0.000
y	-0.007	4.192	0.000
z	0.000	0.000	3.771

<r²> (average value of r²) Å²

<r²>	87.712
(<r²>)^1/2	9.365

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/Def2TZVPP

	hartrees
Energy at 0K	-278.125384
Energy at 298.15K
HF Energy	-278.125384
Nuclear repulsion energy	128.124982

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 PBE1PBE/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	3103	3103	15.26	90.97	0.75	0.85
2	A	3057	3057	34.72	221.46	0.02	0.04
3	A	1483	1483	0.56	1.60	0.64	0.78
4	A	1439	1439	12.83	2.34	0.32	0.49
5	A	1308	1308	2.90	12.02	0.70	0.82
6	A	1141	1141	92.66	3.12	0.62	0.76
7	A	1131	1131	3.54	1.11	0.21	0.35
8	A	882	882	21.16	4.75	0.22	0.37
9	A	326	326	0.40	0.40	0.39	0.56
10	A	153	153	3.50	0.12	0.74	0.85
11	B	3117	3117	34.05	12.89	0.75	0.86
12	B	3048	3048	9.40	34.97	0.75	0.86
13	B	1482	1482	9.89	8.38	0.75	0.86
14	B	1400	1400	7.11	0.23	0.75	0.86
15	B	1266	1266	6.81	3.25	0.75	0.86
16	B	1110	1110	59.65	3.59	0.75	0.86
17	B	913	913	38.68	2.60	0.75	0.86
18	B	499	499	15.16	0.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13429.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13429.0 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 PBE1PBE/Def2TZVPP

A	B	C
0.58763	0.16705	0.14652

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

Geometric Data calculated at PBE1PBE/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.701	0.505
C2	-0.264	-0.701	0.505
F3	-0.264	1.426	-0.541
F4	0.264	-1.426	-0.541
H5	-0.013	1.195	1.441
H6	1.353	0.700	0.403
H7	0.013	-1.195	1.441
H8	-1.353	-0.700	0.403

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4977	1.3781	2.3697	1.0946	1.0931	2.1293	2.1419
C2	1.4977		2.3697	1.3781	2.1293	2.1419	1.0946	1.0931
F3	1.3781	2.3697		2.9002	2.0112	2.0084	3.2978	2.5685
F4	2.3697	1.3781	2.9002		3.2978	2.5685	2.0112	2.0084
H5	1.0946	2.1293	2.0112	3.2978		1.7853	2.3906	2.5423
H6	1.0931	2.1419	2.0084	2.5685	1.7853		2.5423	3.0465
H7	2.1293	1.0946	3.2978	2.0112	2.3906	2.5423		1.7853
H8	2.1419	1.0931	2.5685	2.0084	2.5423	3.0465	1.7853

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	110.912	C1	C2	H7	109.465
C1	C2	H8	110.554	C2	C1	F3	110.912
C2	C1	H5	109.465	C2	C1	H6	110.554
F3	C1	H5	108.304	F3	C1	H6	108.173
F4	C2	H7	108.304	F4	C2	H8	108.173
H5	C1	H6	109.383	H7	C2	H8	109.383

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.086
2	C	0.086
3	F	-0.224
4	F	-0.224
5	H	0.062
6	H	0.077
7	H	0.062
8	H	0.077

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	2.602	2.602
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.708	1.604	0.000
y	1.604	-26.040	0.000
z	0.000	0.000	-22.358

Traceless
	x	y	z
x	2.491	1.604	0.000
y	1.604	-4.006	0.000
z	0.000	0.000	1.516

Polar
3z²-r²	3.031
x²-y²	4.332
xy	1.604
xz	0.000
yz	0.000

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

	x	y	z
x	3.905	0.049	0.000
y	0.049	4.200	0.000
z	0.000	0.000	4.036

<r²> (average value of r²) Å²

<r²>	79.480
(<r²>)^1/2	8.915

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

using model chemistry: PBE1PBE/Def2TZVPP

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: PBE1PBE/Def2TZVPP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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