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 wB97X-D/CEP-31G*

	hartrees
Energy at 0K	-62.072513
Energy at 298.15K
HF Energy	-62.072513
Nuclear repulsion energy	72.211621

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 wB97X-D/CEP-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	3110	3110	0.00	237.24	0.08	0.15
2	A_g	1533	1533	0.00	16.54	0.71	0.83
3	A_g	1476	1476	0.00	2.35	0.52	0.68
4	A_g	1095	1095	0.00	12.15	0.51	0.67
5	A_g	1076	1076	0.00	11.46	0.39	0.56
6	A_g	454	454	0.00	3.59	0.48	0.65
7	A_u	3185	3185	99.56	0.00	0.00	0.00
8	A_u	1243	1243	3.98	0.00	0.00	0.00
9	A_u	814	814	0.02	0.00	0.00	0.00
10	A_u	124	124	16.00	0.00	0.00	0.00
11	B_g	3161	3161	0.00	118.74	0.75	0.86
12	B_g	1295	1295	0.00	21.48	0.75	0.86
13	B_g	1180	1180	0.00	3.00	0.75	0.86
14	B_u	3114	3114	98.96	0.00	0.00	0.00
15	B_u	1535	1535	4.20	0.00	0.00	0.00
16	B_u	1370	1370	15.83	0.00	0.00	0.00
17	B_u	1084	1084	235.38	0.00	0.00	0.00
18	B_u	275	275	20.83	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13562.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13562.4 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 wB97X-D/CEP-31G*

A	B	C
1.04337	0.12708	0.11849

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

Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.431	0.637	0.000
C2	-0.431	-0.637	0.000
F3	-0.431	1.737	0.000
F4	0.431	-1.737	0.000
H5	1.061	0.686	0.901
H6	1.061	0.686	-0.901
H7	-1.061	-0.686	0.901
H8	-1.061	-0.686	-0.901

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5373	1.3975	2.3732	1.1001	1.1001	2.1876	2.1876
C2	1.5373		2.3732	1.3975	2.1876	2.1876	1.1001	1.1001
F3	1.3975	2.3732		3.5787	2.0346	2.0346	2.6605	2.6605
F4	2.3732	1.3975	3.5787		2.6605	2.6605	2.0346	2.0346
H5	1.1001	2.1876	2.0346	2.6605		1.8012	2.5266	3.1029
H6	1.1001	2.1876	2.0346	2.6605	1.8012		3.1029	2.5266
H7	2.1876	1.1001	2.6605	2.0346	2.5266	3.1029		1.8012
H8	2.1876	1.1001	2.6605	2.0346	3.1029	2.5266	1.8012

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	107.838	C1	C2	H7	110.997
C1	C2	H8	110.997	C2	C1	F3	107.838
C2	C1	H5	110.997	C2	C1	H6	110.997
F3	C1	H5	108.511	F3	C1	H6	108.511
F4	C2	H7	108.511	F4	C2	H8	108.511
H5	C1	H6	109.896	H7	C2	H8	109.896

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.090
2	C	-0.090
3	F	-0.232
4	F	-0.232
5	H	0.161
6	H	0.161
7	H	0.161
8	H	0.161

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	-21.422	3.190	0.000
y	3.190	-29.440	0.000
z	0.000	0.000	-20.884

Traceless
	x	y	z
x	3.740	3.190	0.000
y	3.190	-8.287	0.000
z	0.000	0.000	4.547

Polar
3z²-r²	9.094
x²-y²	8.018
xy	3.190
xz	0.000
yz	0.000

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

	x	y	z
x	3.423	0.001	0.000
y	0.001	3.636	0.000
z	0.000	0.000	3.079

<r²> (average value of r²) Å²

<r²>	74.117
(<r²>)^1/2	8.609

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at wB97X-D/CEP-31G*

	hartrees
Energy at 0K	-62.072990
Energy at 298.15K
HF Energy	-62.072990
Nuclear repulsion energy	73.320708

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 wB97X-D/CEP-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	3152	3152	31.37	101.64	0.73	0.84
2	A	3101	3101	70.44	213.95	0.02	0.05
3	A	1506	1506	0.54	2.14	0.66	0.80
4	A	1468	1468	18.03	2.98	0.43	0.60
5	A	1306	1306	2.94	21.29	0.72	0.84
6	A	1135	1135	23.04	2.30	0.02	0.05
7	A	1126	1126	73.36	6.72	0.75	0.86
8	A	877	877	25.67	6.93	0.24	0.38
9	A	322	322	0.31	0.64	0.39	0.56
10	A	146	146	4.50	0.11	0.73	0.84
11	B	3164	3164	76.16	13.35	0.75	0.86
12	B	3089	3089	22.00	41.19	0.75	0.86
13	B	1501	1501	9.36	11.83	0.75	0.86
14	B	1412	1412	13.80	1.48	0.75	0.86
15	B	1264	1264	5.19	5.53	0.75	0.86
16	B	1100	1100	61.61	4.40	0.75	0.86
17	B	912	912	43.06	4.57	0.75	0.86
18	B	492	492	16.88	0.81	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13536.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13536.4 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 wB97X-D/CEP-31G*

A	B	C
0.57442	0.16248	0.14292

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

Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.272	0.713	0.510
C2	-0.272	-0.713	0.510
F3	-0.272	1.444	-0.545
F4	0.272	-1.444	-0.545
H5	-0.007	1.215	1.452
H6	1.367	0.710	0.396
H7	0.007	-1.215	1.452
H8	-1.367	-0.710	0.396

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5266	1.3945	2.4011	1.1032	1.1007	2.1622	2.1738
C2	1.5266		2.4011	1.3945	2.1622	2.1738	1.1032	1.1007
F3	1.3945	2.4011		2.9383	2.0280	2.0282	3.3370	2.5926
F4	2.4011	1.3945	2.9383		3.3370	2.5926	2.0280	2.0282
H5	1.1032	2.1622	2.0280	3.3370		1.8049	2.4298	2.5826
H6	1.1007	2.1738	2.0282	2.5926	1.8049		2.5826	3.0808
H7	2.1622	1.1032	3.3370	2.0280	2.4298	2.5826		1.8049
H8	2.1738	1.1007	2.5926	2.0282	2.5826	3.0808	1.8049

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	110.487	C1	C2	H7	109.554
C1	C2	H8	110.612	C2	C1	F3	110.487
C2	C1	H5	109.554	C2	C1	H6	110.612
F3	C1	H5	108.008	F3	C1	H6	108.173
F4	C2	H7	108.008	F4	C2	H8	108.173
H5	C1	H6	109.959	H7	C2	H8	109.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.087
2	C	-0.087
3	F	-0.225
4	F	-0.225
5	H	0.146
6	H	0.165
7	H	0.146
8	H	0.165

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	2.976	2.976
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.057	1.737	0.000
y	1.737	-26.248	0.000
z	0.000	0.000	-21.632

Traceless
	x	y	z
x	2.883	1.737	0.000
y	1.737	-4.903	0.000
z	0.000	0.000	2.021

Polar
3z²-r²	4.041
x²-y²	5.191
xy	1.737
xz	0.000
yz	0.000

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

	x	y	z
x	3.217	0.053	0.000
y	0.053	3.593	0.000
z	0.000	0.000	3.344

<r²> (average value of r²) Å²

<r²>	67.705
(<r²>)^1/2	8.228

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

using model chemistry: wB97X-D/CEP-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: wB97X-D/CEP-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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