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/Def2TZVPP

	hartrees
Energy at 0K	-278.231135
Energy at 298.15K
HF Energy	-277.961818
Nuclear repulsion energy	125.654441

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/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	3084	3084	0.00	233.02	0.06	0.12
2	A_g	1530	1530	0.00	9.90	0.74	0.85
3	A_g	1459	1459	0.00	2.72	0.42	0.59
4	A_g	1098	1098	0.00	7.05	0.40	0.57
5	A_g	1064	1064	0.00	8.74	0.49	0.66
6	A_g	460	460	0.00	2.81	0.44	0.61
7	A_u	3157	3157	44.20	0.00	0.00	0.00
8	A_u	1244	1244	4.30	0.00	0.00	0.00
9	A_u	822	822	0.01	0.00	0.00	0.00
10	A_u	118	118	13.25	0.00	0.00	0.00
11	B_g	3131	3131	0.00	113.45	0.75	0.86
12	B_g	1314	1314	0.00	10.19	0.75	0.86
13	B_g	1186	1186	0.00	2.69	0.75	0.86
14	B_u	3090	3090	54.85	0.00	0.07	0.00
15	B_u	1541	1541	3.19	0.00	0.00	0.00
16	B_u	1375	1375	8.22	0.00	0.00	0.00
17	B_u	1072	1072	209.23	0.00	0.00	0.00
18	B_u	282	282	19.47	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13512.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13512.9 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/Def2TZVPP

A	B	C
1.07124	0.12901	0.12039

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.626	0.000
C2	-0.425	-0.626	0.000
F3	-0.425	1.726	0.000
F4	0.425	-1.726	0.000
H5	1.050	0.673	0.890
H6	1.050	0.673	-0.890
H7	-1.050	-0.673	0.890
H8	-1.050	-0.673	-0.890

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5132	1.3903	2.3514	1.0882	1.0882	2.1573	2.1573
C2	1.5132		2.3514	1.3903	2.1573	2.1573	1.0882	1.0882
F3	1.3903	2.3514		3.5545	2.0191	2.0191	2.6332	2.6332
F4	2.3514	1.3903	3.5545		2.6332	2.6332	2.0191	2.0191
H5	1.0882	2.1573	2.0191	2.6332		1.7791	2.4943	3.0638
H6	1.0882	2.1573	2.0191	2.6332	1.7791		3.0638	2.4943
H7	2.1573	1.0882	2.6332	2.0191	2.4943	3.0638		1.7791
H8	2.1573	1.0882	2.6332	2.0191	3.0638	2.4943	1.7791

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	108.090	C1	C2	H7	111.005
C1	C2	H8	111.005	C2	C1	F3	108.090
C2	C1	H5	111.005	C2	C1	H6	111.005
F3	C1	H5	108.494	F3	C1	H6	108.494
F4	C2	H7	108.494	F4	C2	H8	108.494
H5	C1	H6	109.670	H7	C2	H8	109.670

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.085
2	C	0.085
3	F	-0.253
4	F	-0.253
5	H	0.084
6	H	0.084
7	H	0.084
8	H	0.084

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	-22.256	3.056	0.000
y	3.056	-29.412	0.000
z	0.000	0.000	-21.690

Traceless
	x	y	z
x	3.295	3.056	0.000
y	3.056	-7.439	0.000
z	0.000	0.000	4.144

Polar
3z²-r²	8.289
x²-y²	7.156
xy	3.056
xz	0.000
yz	0.000

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

	x	y	z
x	4.029	-0.044	0.000
y	-0.044	4.198	0.000
z	0.000	0.000	3.730

<r²> (average value of r²) Å²

<r²>	88.382
(<r²>)^1/2	9.401

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B2PLYP/Def2TZVPP

	hartrees
Energy at 0K	-278.232499
Energy at 298.15K
HF Energy	-277.962887
Nuclear repulsion energy	127.737194

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/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	3124	3124	13.09	90.79	0.73	0.85
2	A	3076	3076	37.45	212.88	0.02	0.03
3	A	1505	1505	0.52	1.55	0.70	0.82
4	A	1451	1451	11.22	2.34	0.28	0.43
5	A	1316	1316	2.13	12.10	0.69	0.82
6	A	1139	1139	0.21	1.13	0.05	0.10
7	A	1120	1120	88.98	3.60	0.70	0.82
8	A	878	878	26.37	5.34	0.19	0.32
9	A	326	326	0.36	0.41	0.38	0.55
10	A	152	152	3.74	0.13	0.74	0.85
11	B	3137	3137	33.77	12.08	0.75	0.86
12	B	3066	3066	8.77	35.49	0.75	0.86
13	B	1503	1503	7.75	8.22	0.75	0.86
14	B	1418	1418	8.38	0.21	0.75	0.86
15	B	1273	1273	5.70	3.21	0.75	0.86
16	B	1092	1092	49.64	3.46	0.75	0.86
17	B	912	912	46.37	3.03	0.75	0.86
18	B	500	500	16.41	0.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13492.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13492.7 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/Def2TZVPP

A	B	C
0.58059	0.16656	0.14585

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.701	0.510
C2	-0.267	-0.701	0.510
F3	-0.267	1.427	-0.545
F4	0.267	-1.427	-0.545
H5	-0.011	1.200	1.440
H6	1.351	0.700	0.404
H7	0.011	-1.200	1.440
H8	-1.351	-0.700	0.404

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5006	1.3880	2.3758	1.0907	1.0889	2.1314	2.1430
C2	1.5006		2.3758	1.3880	2.1314	2.1430	1.0907	1.0889
F3	1.3880	2.3758		2.9044	2.0139	2.0117	3.3043	2.5693
F4	2.3758	1.3880	2.9044		3.3043	2.5693	2.0139	2.0117
H5	1.0907	2.1314	2.0139	3.3043		1.7826	2.3998	2.5450
H6	1.0889	2.1430	2.0117	2.5693	1.7826		2.5450	3.0429
H7	2.1314	1.0907	3.3043	2.0139	2.3998	2.5450		1.7826
H8	2.1430	1.0889	2.5693	2.0117	2.5450	3.0429	1.7826

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	110.605	C1	C2	H7	109.655
C1	C2	H8	110.697	C2	C1	F3	110.605
C2	C1	H5	109.655	C2	C1	H6	110.697
F3	C1	H5	108.076	F3	C1	H6	108.012
F4	C2	H7	108.076	F4	C2	H8	108.012
H5	C1	H6	109.740	H7	C2	H8	109.740

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.100
2	C	0.100
3	F	-0.248
4	F	-0.248
5	H	0.065
6	H	0.082
7	H	0.065
8	H	0.082

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	2.709	2.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.884	1.672	0.000
y	1.672	-26.368	0.000
z	0.000	0.000	-22.527

Traceless
	x	y	z
x	2.563	1.672	0.000
y	1.672	-4.162	0.000
z	0.000	0.000	1.599

Polar
3z²-r²	3.199
x²-y²	4.483
xy	1.672
xz	0.000
yz	0.000

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

	x	y	z
x	3.868	0.031	0.000
y	0.031	4.170	0.000
z	0.000	0.000	4.027

<r²> (average value of r²) Å²

<r²>	79.907
(<r²>)^1/2	8.939

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

using model chemistry: B2PLYP/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: B2PLYP/Def2TZVPP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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