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/cc-pVTZ

	hartrees
Energy at 0K	-278.316571
Energy at 298.15K
HF Energy	-278.316571
Nuclear repulsion energy	126.012710

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/cc-pVTZ

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	3065	2930	0.00	235.78	0.07	0.13
2	A_g	1525	1458	0.00	11.77	0.73	0.84
3	A_g	1463	1399	0.00	2.41	0.32	0.48
4	A_g	1096	1047	0.00	8.70	0.63	0.78
5	A_g	1087	1039	0.00	5.73	0.29	0.45
6	A_g	465	444	0.00	2.63	0.46	0.63
7	A_u	3137	2999	50.99	0.00	0.00	0.00
8	A_u	1248	1193	4.44	0.00	0.00	0.00
9	A_u	822	786	0.00	0.00	0.00	0.00
10	A_u	118	112	12.43	0.00	0.00	0.00
11	B_g	3111	2975	0.00	119.35	0.75	0.86
12	B_g	1311	1254	0.00	10.16	0.75	0.86
13	B_g	1186	1133	0.00	2.24	0.75	0.86
14	B_u	3071	2935	59.48	0.00	0.00	0.00
15	B_u	1533	1466	3.63	0.00	0.00	0.00
16	B_u	1373	1312	6.90	0.00	0.00	0.00
17	B_u	1098	1049	213.26	0.00	0.00	0.00
18	B_u	285	273	18.51	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13495.8 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 12902.0 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/cc-pVTZ

A	B	C
1.07615	0.12970	0.12106

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.629	0.000
C2	-0.422	-0.629	0.000
F3	-0.422	1.720	0.000
F4	0.422	-1.720	0.000
H5	1.051	0.671	0.890
H6	1.051	0.671	-0.890
H7	-1.051	-0.671	0.890
H8	-1.051	-0.671	-0.890

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5147	1.3801	2.3490	1.0908	1.0908	2.1571	2.1571
C2	1.5147		2.3490	1.3801	2.1571	2.1571	1.0908	1.0908
F3	1.3801	2.3490		3.5426	2.0159	2.0159	2.6280	2.6280
F4	2.3490	1.3801	3.5426		2.6280	2.6280	2.0159	2.0159
H5	1.0908	2.1571	2.0159	2.6280		1.7804	2.4943	3.0645
H6	1.0908	2.1571	2.0159	2.6280	1.7804		3.0645	2.4943
H7	2.1571	1.0908	2.6280	2.0159	2.4943	3.0645		1.7804
H8	2.1571	1.0908	2.6280	2.0159	3.0645	2.4943	1.7804

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	108.387	C1	C2	H7	110.716
C1	C2	H8	110.716	C2	C1	F3	108.387
C2	C1	H5	110.716	C2	C1	H6	110.716
F3	C1	H5	108.788	F3	C1	H6	108.788
F4	C2	H7	108.788	F4	C2	H8	108.788
H5	C1	H6	109.395	H7	C2	H8	109.395

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.132
2	C	0.132
3	F	-0.239
4	F	-0.239
5	H	0.053
6	H	0.053
7	H	0.053
8	H	0.053

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	-21.887	2.859	0.000
y	2.859	-28.760	0.000
z	0.000	0.000	-21.375

Traceless
	x	y	z
x	3.181	2.859	0.000
y	2.859	-7.129	0.000
z	0.000	0.000	3.948

Polar
3z²-r²	7.896
x²-y²	6.873
xy	2.859
xz	0.000
yz	0.000

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

	x	y	z
x	3.946	0.002	0.000
y	0.002	4.045	0.000
z	0.000	0.000	3.660

<r²> (average value of r²) Å²

<r²>	87.744
(<r²>)^1/2	9.367

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-278.317972
Energy at 298.15K
HF Energy	-278.317972
Nuclear repulsion energy	128.031739

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/cc-pVTZ

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	3108	2971	16.26	92.85	0.74	0.85
2	A	3060	2926	37.11	212.14	0.02	0.04
3	A	1499	1433	0.44	1.55	0.69	0.81
4	A	1451	1387	12.28	2.59	0.28	0.43
5	A	1318	1260	3.02	11.71	0.69	0.82
6	A	1141	1091	37.29	1.46	0.30	0.46
7	A	1131	1081	58.20	2.81	0.67	0.80
8	A	883	844	22.80	4.89	0.22	0.37
9	A	330	315	0.32	0.40	0.40	0.57
10	A	151	145	3.64	0.09	0.75	0.86
11	B	3121	2983	37.84	12.89	0.75	0.86
12	B	3050	2916	10.77	35.79	0.75	0.86
13	B	1498	1432	8.84	9.14	0.75	0.86
14	B	1414	1352	7.22	0.28	0.75	0.86
15	B	1275	1219	6.99	3.24	0.75	0.86
16	B	1109	1060	54.71	3.22	0.75	0.86
17	B	919	879	42.08	2.75	0.75	0.86
18	B	506	484	16.17	0.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13482.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 12889.1 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/cc-pVTZ

A	B	C
0.58725	0.16661	0.14621

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.703	0.505
C2	-0.265	-0.703	0.505
F3	-0.265	1.427	-0.541
F4	0.265	-1.427	-0.541
H5	-0.012	1.196	1.440
H6	1.352	0.700	0.403
H7	0.012	-1.196	1.440
H8	-1.352	-0.700	0.403

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5019	1.3788	2.3730	1.0929	1.0913	2.1312	2.1429
C2	1.5019		2.3730	1.3788	2.1312	2.1429	1.0929	1.0913
F3	1.3788	2.3730		2.9038	2.0109	2.0088	3.2988	2.5685
F4	2.3730	1.3788	2.9038		3.2988	2.5685	2.0109	2.0088
H5	1.0929	2.1312	2.0109	3.2988		1.7834	2.3911	2.5426
H6	1.0913	2.1429	2.0088	2.5685	1.7834		2.5426	3.0445
H7	2.1312	1.0929	3.2988	2.0109	2.3911	2.5426		1.7834
H8	2.1429	1.0913	2.5685	2.0088	2.5426	3.0445	1.7834

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	110.851	C1	C2	H7	109.420
C1	C2	H8	110.452	C2	C1	F3	110.851
C2	C1	H5	109.420	C2	C1	H6	110.452
F3	C1	H5	108.340	F3	C1	H6	108.265
F4	C2	H7	108.340	F4	C2	H8	108.265
H5	C1	H6	109.470	H7	C2	H8	109.470

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.144
2	C	0.144
3	F	-0.235
4	F	-0.235
5	H	0.039
6	H	0.053
7	H	0.039
8	H	0.053

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	2.594	2.594
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.537	1.580	0.000
y	1.580	-25.895	0.000
z	0.000	0.000	-22.149

Traceless
	x	y	z
x	2.485	1.580	0.000
y	1.580	-4.052	0.000
z	0.000	0.000	1.567

Polar
3z²-r²	3.134
x²-y²	4.358
xy	1.580
xz	0.000
yz	0.000

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

	x	y	z
x	3.783	0.055	0.000
y	0.055	4.052	0.000
z	0.000	0.000	3.896

<r²> (average value of r²) Å²

<r²>	79.492
(<r²>)^1/2	8.916

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

using model chemistry: wB97X-D/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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