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/SDD

	hartrees
Energy at 0K	-278.217678
Energy at 298.15K
HF Energy	-278.217678
Nuclear repulsion energy	122.970390

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/SDD

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	3139	3139	0.00	221.26	0.07	0.13
2	A_g	1549	1549	0.00	15.56	0.75	0.86
3	A_g	1458	1458	0.00	4.23	0.74	0.85
4	A_g	1118	1118	0.00	10.43	0.48	0.65
5	A_g	998	998	0.00	16.63	0.34	0.51
6	A_g	439	439	0.00	3.90	0.48	0.65
7	A_u	3231	3231	55.73	0.00	0.00	0.00
8	A_u	1212	1212	4.59	0.00	0.00	0.00
9	A_u	857	857	0.84	0.00	0.00	0.00
10	A_u	106	106	22.00	0.00	0.00	0.00
11	B_g	3208	3208	0.00	96.32	0.75	0.86
12	B_g	1310	1310	0.00	17.18	0.75	0.86
13	B_g	1161	1161	0.00	9.80	0.75	0.86
14	B_u	3143	3143	62.32	0.00	0.00	0.00
15	B_u	1548	1548	10.57	0.00	0.00	0.00
16	B_u	1384	1384	2.30	0.00	0.00	0.00
17	B_u	1013	1013	157.93	0.00	0.00	0.00
18	B_u	272	272	30.22	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13573.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13573.2 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 wB97X-D/SDD

A	B	C
1.03084	0.12369	0.11535

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

Geometric Data calculated at wB97X-D/SDD

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.441	0.621	0.000
C2	-0.441	-0.621	0.000
F3	-0.441	1.766	0.000
F4	0.441	-1.766	0.000
H5	1.060	0.678	0.897
H6	1.060	0.678	-0.897
H7	-1.060	-0.678	0.897
H8	-1.060	-0.678	-0.897

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5234	1.4448	2.3868	1.0916	1.0916	2.1782	2.1782
C2	1.5234		2.3868	1.4448	2.1782	2.1782	1.0916	1.0916
F3	1.4448	2.3868		3.6398	2.0594	2.0594	2.6755	2.6755
F4	2.3868	1.4448	3.6398		2.6755	2.6755	2.0594	2.0594
H5	1.0916	2.1782	2.0594	2.6755		1.7948	2.5160	3.0906
H6	1.0916	2.1782	2.0594	2.6755	1.7948		3.0906	2.5160
H7	2.1782	1.0916	2.6755	2.0594	2.5160	3.0906		1.7948
H8	2.1782	1.0916	2.6755	2.0594	3.0906	2.5160	1.7948

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	107.019	C1	C2	H7	111.745
C1	C2	H8	111.745	C2	C1	F3	107.019
C2	C1	H5	111.745	C2	C1	H6	111.745
F3	C1	H5	107.757	F3	C1	H6	107.757
F4	C2	H7	107.757	F4	C2	H8	107.757
H5	C1	H6	110.587	H7	C2	H8	110.587

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.135
2	C	-0.135
3	F	-0.291
4	F	-0.291
5	H	0.213
6	H	0.213
7	H	0.213
8	H	0.213

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	-21.494	4.190	0.000
y	4.190	-31.601	0.000
z	0.000	0.000	-20.948

Traceless
	x	y	z
x	4.780	4.190	0.000
y	4.190	-10.379	0.000
z	0.000	0.000	5.599

Polar
3z²-r²	11.198
x²-y²	10.106
xy	4.190
xz	0.000
yz	0.000

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

	x	y	z
x	3.136	-0.224	0.000
y	-0.224	3.422	0.000
z	0.000	0.000	2.875

<r²> (average value of r²) Å²

<r²>	91.544
(<r²>)^1/2	9.568

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at wB97X-D/SDD

	hartrees
Energy at 0K	-278.218360
Energy at 298.15K
HF Energy	-278.218360
Nuclear repulsion energy	124.856622

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/SDD

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	3198	3198	19.39	79.30	0.74	0.85
2	A	3128	3128	43.88	203.03	0.02	0.03
3	A	1515	1515	3.70	2.54	0.74	0.85
4	A	1449	1449	6.47	3.55	0.75	0.86
5	A	1293	1293	2.29	22.44	0.72	0.84
6	A	1137	1137	6.34	4.60	0.51	0.68
7	A	1093	1093	45.22	5.65	0.43	0.60
8	A	862	862	29.93	8.23	0.12	0.22
9	A	327	327	0.98	0.75	0.36	0.53
10	A	141	141	7.70	0.23	0.70	0.83
11	B	3206	3206	33.54	13.13	0.75	0.86
12	B	3118	3118	16.02	35.77	0.75	0.86
13	B	1515	1515	15.38	12.15	0.75	0.86
14	B	1427	1427	5.12	0.98	0.75	0.86
15	B	1237	1237	4.76	6.30	0.75	0.86
16	B	1065	1065	31.74	3.36	0.75	0.86
17	B	900	900	47.87	7.03	0.75	0.86
18	B	479	479	22.16	0.98	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13544.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13544.0 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 wB97X-D/SDD

A	B	C
0.56347	0.15668	0.13910

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

Geometric Data calculated at wB97X-D/SDD

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.696	0.515
C2	-0.294	-0.696	0.515
F3	-0.294	1.477	-0.543
F4	0.294	-1.477	-0.543
H5	0.066	1.209	1.454
H6	1.373	0.669	0.342
H7	-0.066	-1.209	1.454
H8	-1.373	-0.669	0.342

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5115	1.4414	2.4175	1.0943	1.0924	2.1544	2.1615
C2	1.5115		2.4175	1.4414	2.1544	2.1615	1.0943	1.0924
F3	1.4414	2.4175		3.0129	2.0475	2.0536	3.3556	2.5601
F4	2.4175	1.4414	3.0129		3.3556	2.5601	2.0475	2.0536
H5	1.0943	2.1544	2.0475	3.3556		1.7990	2.4218	2.6139
H6	1.0924	2.1615	2.0536	2.5601	1.7990		2.6139	3.0540
H7	2.1544	1.0943	3.3556	2.0475	2.4218	2.6139		1.7990
H8	2.1615	1.0924	2.5601	2.0536	2.6139	3.0540	1.7990

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	109.887	C1	C2	H7	110.513
C1	C2	H8	111.198	C2	C1	F3	109.887
C2	C1	H5	110.513	C2	C1	H6	111.198
F3	C1	H5	106.906	F3	C1	H6	107.485
F4	C2	H7	106.906	F4	C2	H8	107.485
H5	C1	H6	110.712	H7	C2	H8	110.712

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.131
2	C	-0.131
3	F	-0.285
4	F	-0.285
5	H	0.192
6	H	0.223
7	H	0.192
8	H	0.223

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	3.601	3.601
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.115	2.452	0.000
y	2.452	-27.576	0.000
z	0.000	0.000	-21.935

Traceless
	x	y	z
x	3.640	2.452	0.000
y	2.452	-6.050	0.000
z	0.000	0.000	2.410

Polar
3z²-r²	4.820
x²-y²	6.460
xy	2.452
xz	0.000
yz	0.000

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

	x	y	z
x	2.994	-0.079	0.000
y	-0.079	3.277	0.000
z	0.000	0.000	3.200

<r²> (average value of r²) Å²

<r²>	82.966
(<r²>)^1/2	9.109

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

using model chemistry: wB97X-D/SDD

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/SDD

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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