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-121G

	hartrees
Energy at 0K	-62.021468
Energy at 298.15K
HF Energy	-62.021468
Nuclear repulsion energy	71.149670

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-121G

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	3086	3086	0.00	227.33	0.07	0.13
2	A_g	1537	1537	0.00	18.20	0.75	0.86
3	A_g	1457	1457	0.00	5.68	0.72	0.84
4	A_g	1105	1105	0.00	10.66	0.46	0.63
5	A_g	999	999	0.00	13.41	0.43	0.60
6	A_g	437	437	0.00	4.45	0.48	0.65
7	A_u	3183	3183	55.58	0.00	0.00	0.00
8	A_u	1215	1215	4.07	0.00	0.00	0.00
9	A_u	839	839	0.06	0.00	0.00	0.00
10	A_u	107	107	22.62	0.00	0.00	0.00
11	B_g	3157	3157	0.00	113.02	0.75	0.86
12	B_g	1301	1301	0.00	16.62	0.75	0.86
13	B_g	1160	1160	0.00	9.76	0.75	0.86
14	B_u	3088	3088	57.99	0.00	0.00	0.00
15	B_u	1543	1543	7.67	0.00	0.00	0.00
16	B_u	1371	1371	6.57	0.00	0.00	0.00
17	B_u	1010	1010	181.34	0.00	0.00	0.00
18	B_u	271	271	31.03	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13432.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13432.2 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/CEP-121G

A	B	C
1.02514	0.12295	0.11465

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

Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.443	0.624	0.000
C2	-0.443	-0.624	0.000
F3	-0.443	1.771	0.000
F4	0.443	-1.771	0.000
H5	1.060	0.683	0.899
H6	1.060	0.683	-0.899
H7	-1.060	-0.683	0.899
H8	-1.060	-0.683	-0.899

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5300	1.4490	2.3945	1.0920	1.0920	2.1847	2.1847
C2	1.5300		2.3945	1.4490	2.1847	2.1847	1.0920	1.0920
F3	1.4490	2.3945		3.6504	2.0616	2.0616	2.6847	2.6847
F4	2.3945	1.4490	3.6504		2.6847	2.6847	2.0616	2.0616
H5	1.0920	2.1847	2.0616	2.6847		1.7980	2.5214	3.0968
H6	1.0920	2.1847	2.0616	2.6847	1.7980		3.0968	2.5214
H7	2.1847	1.0920	2.6847	2.0616	2.5214	3.0968		1.7980
H8	2.1847	1.0920	2.6847	2.0616	3.0968	2.5214	1.7980

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	106.959	C1	C2	H7	111.775
C1	C2	H8	111.775	C2	C1	F3	106.959
C2	C1	H5	111.775	C2	C1	H6	111.775
F3	C1	H5	107.627	F3	C1	H6	107.627
F4	C2	H7	107.627	F4	C2	H8	107.627
H5	C1	H6	110.824	H7	C2	H8	110.824

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.061
2	C	-0.061
3	F	-0.287
4	F	-0.287
5	H	0.174
6	H	0.174
7	H	0.174
8	H	0.174

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	-21.776	4.306	0.000
y	4.306	-31.757	0.000
z	0.000	0.000	-21.123

Traceless
	x	y	z
x	4.664	4.306	0.000
y	4.306	-10.307	0.000
z	0.000	0.000	5.643

Polar
3z²-r²	11.287
x²-y²	9.980
xy	4.306
xz	0.000
yz	0.000

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

	x	y	z
x	3.545	-0.225	0.000
y	-0.225	3.738	0.000
z	0.000	0.000	3.251

<r²> (average value of r²) Å²

<r²>	76.454
(<r²>)^1/2	8.744

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at wB97X-D/CEP-121G

	hartrees
Energy at 0K	-62.021679
Energy at 298.15K
HF Energy	-62.021679
Nuclear repulsion energy	72.250732

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-121G

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	3148	3148	19.90	92.34	0.74	0.85
2	A	3074	3074	38.87	212.09	0.02	0.04
3	A	1509	1509	2.67	2.76	0.75	0.86
4	A	1444	1444	11.78	4.80	0.64	0.78
5	A	1285	1285	1.98	23.39	0.73	0.84
6	A	1127	1127	5.51	3.56	0.35	0.52
7	A	1088	1088	53.58	5.51	0.61	0.76
8	A	857	857	35.42	7.85	0.16	0.28
9	A	322	322	0.67	0.82	0.35	0.51
10	A	136	136	7.53	0.27	0.65	0.79
11	B	3158	3158	34.70	13.54	0.75	0.86
12	B	3061	3061	14.74	33.51	0.75	0.86
13	B	1510	1510	12.80	14.88	0.75	0.86
14	B	1416	1416	8.61	1.65	0.75	0.86
15	B	1234	1234	3.58	6.57	0.75	0.86
16	B	1060	1060	36.03	3.81	0.75	0.86
17	B	892	892	55.12	6.29	0.75	0.86
18	B	476	476	23.36	0.95	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13397.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13397.8 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 wB97X-D/CEP-121G

A	B	C
0.55951	0.15621	0.13858

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

Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.699	0.518
C2	-0.295	-0.699	0.518
F3	-0.295	1.479	-0.545
F4	0.295	-1.479	-0.545
H5	0.064	1.214	1.456
H6	1.374	0.674	0.345
H7	-0.064	-1.214	1.456
H8	-1.374	-0.674	0.345

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5174	1.4450	2.4234	1.0951	1.0928	2.1604	2.1684
C2	1.5174		2.4234	1.4450	2.1604	2.1684	1.0951	1.0928
F3	1.4450	2.4234		3.0160	2.0508	2.0560	3.3631	2.5673
F4	2.4234	1.4450	3.0160		3.3631	2.5673	2.0508	2.0560
H5	1.0951	2.1604	2.0508	3.3631		1.8011	2.4310	2.6204
H6	1.0928	2.1684	2.0560	2.5673	1.8011		2.6204	3.0611
H7	2.1604	1.0951	3.3631	2.0508	2.4310	2.6204		1.8011
H8	2.1684	1.0928	2.5673	2.0560	2.6204	3.0611	1.8011

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	109.755	C1	C2	H7	110.534
C1	C2	H8	111.308	C2	C1	F3	109.755
C2	C1	H5	110.534	C2	C1	H6	111.308
F3	C1	H5	106.869	F3	C1	H6	107.405
F4	C2	H7	106.869	F4	C2	H8	107.405
H5	C1	H6	110.816	H7	C2	H8	110.816

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.063
2	C	-0.063
3	F	-0.279
4	F	-0.279
5	H	0.159
6	H	0.184
7	H	0.159
8	H	0.184

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	3.590	3.590
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.333	2.513	0.000
y	2.513	-27.681	0.000
z	0.000	0.000	-22.194

Traceless
	x	y	z
x	3.605	2.513	0.000
y	2.513	-5.917	0.000
z	0.000	0.000	2.313

Polar
3z²-r²	4.625
x²-y²	6.348
xy	2.513
xz	0.000
yz	0.000

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

	x	y	z
x	3.402	-0.086	0.000
y	-0.086	3.601	0.000
z	0.000	0.000	3.627

<r²> (average value of r²) Å²

<r²>	69.697
(<r²>)^1/2	8.348

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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