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/6-31G(2df,p)

	hartrees
Energy at 0K	-278.218475
Energy at 298.15K
HF Energy	-278.218475
Nuclear repulsion energy	126.287860

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/6-31G(2df,p)

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	3049	3049	0.00	192.53	0.09	0.16
2	A_g	1529	1529	0.00	17.46	0.72	0.84
3	A_g	1474	1474	0.00	2.48	0.64	0.78
4	A_g	1123	1123	0.00	7.88	0.62	0.77
5	A_g	1089	1089	0.00	6.82	0.27	0.42
6	A_g	468	468	0.00	2.45	0.47	0.64
7	A_u	3122	3122	68.59	0.00	0.00	0.00
8	A_u	1254	1254	3.88	0.00	0.00	0.00
9	A_u	817	817	0.04	0.00	0.00	0.00
10	A_u	127	127	10.14	0.00	0.00	0.00
11	B_g	3096	3096	0.00	119.15	0.75	0.86
12	B_g	1309	1309	0.00	16.04	0.75	0.86
13	B_g	1198	1198	0.00	3.00	0.75	0.86
14	B_u	3054	3054	67.55	0.00	0.00	0.00
15	B_u	1537	1537	2.71	0.00	0.00	0.00
16	B_u	1380	1380	12.72	0.00	0.00	0.00
17	B_u	1133	1133	186.33	0.00	0.00	0.00
18	B_u	279	279	15.23	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13517.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13517.7 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 wB97X-D/6-31G(2df,p)

A	B	C
1.07559	0.13037	0.12165

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.420	0.634	0.000
C2	-0.420	-0.634	0.000
F3	-0.420	1.715	0.000
F4	0.420	-1.715	0.000
H5	1.057	0.667	0.891
H6	1.057	0.667	-0.891
H7	-1.057	-0.667	0.891
H8	-1.057	-0.667	-0.891

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5204	1.3693	2.3481	1.0956	1.0956	2.1603	2.1603
C2	1.5204		2.3481	1.3693	2.1603	2.1603	1.0956	1.0956
F3	1.3693	2.3481		3.5307	2.0181	2.0181	2.6214	2.6214
F4	2.3481	1.3693	3.5307		2.6214	2.6214	2.0181	2.0181
H5	1.0956	2.1603	2.0181	2.6214		1.7821	2.4995	3.0697
H6	1.0956	2.1603	2.0181	2.6214	1.7821		3.0697	2.4995
H7	2.1603	1.0956	2.6214	2.0181	2.4995	3.0697		1.7821
H8	2.1603	1.0956	2.6214	2.0181	3.0697	2.4995	1.7821

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	108.590	C1	C2	H7	110.287
C1	C2	H8	110.287	C2	C1	F3	108.590
C2	C1	H5	110.287	C2	C1	H6	110.287
F3	C1	H5	109.414	F3	C1	H6	109.414
F4	C2	H7	109.414	F4	C2	H8	109.414
H5	C1	H6	108.833	H7	C2	H8	108.833

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.101
2	C	-0.101
3	F	-0.167
4	F	-0.167
5	H	0.134
6	H	0.134
7	H	0.134
8	H	0.134

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	-21.614	2.590	0.000
y	2.590	-27.788	0.000
z	0.000	0.000	-21.097

Traceless
	x	y	z
x	2.828	2.590	0.000
y	2.590	-6.432	0.000
z	0.000	0.000	3.604

Polar
3z²-r²	7.208
x²-y²	6.174
xy	2.590
xz	0.000
yz	0.000

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

	x	y	z
x	3.770	0.039	0.000
y	0.039	3.775	0.000
z	0.000	0.000	3.632

<r²> (average value of r²) Å²

<r²>	87.131
(<r²>)^1/2	9.334

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-31G(2df,p)

	hartrees
Energy at 0K	-278.219515
Energy at 298.15K
HF Energy	-278.219515
Nuclear repulsion energy	128.479903

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/6-31G(2df,p)

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	3092	3092	22.80	91.53	0.75	0.86
2	A	3044	3044	37.57	168.75	0.03	0.06
3	A	1509	1509	0.39	2.10	0.61	0.75
4	A	1459	1459	15.86	3.69	0.61	0.76
5	A	1320	1320	2.39	16.67	0.71	0.83
6	A	1164	1164	64.54	2.37	0.40	0.57
7	A	1140	1140	23.13	2.59	0.59	0.74
8	A	890	890	17.21	6.06	0.25	0.40
9	A	324	324	0.31	0.22	0.31	0.48
10	A	148	148	2.84	0.03	0.75	0.86
11	B	3105	3105	51.87	13.93	0.75	0.86
12	B	3033	3033	16.87	35.00	0.75	0.86
13	B	1505	1505	7.84	12.20	0.75	0.86
14	B	1424	1424	9.56	1.28	0.75	0.86
15	B	1281	1281	5.98	4.57	0.75	0.86
16	B	1132	1132	44.62	2.86	0.75	0.86
17	B	924	924	31.88	2.99	0.75	0.86
18	B	503	503	13.46	0.42	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13496.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13496.9 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 wB97X-D/6-31G(2df,p)

A	B	C
0.58124	0.17010	0.14811

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.258	0.709	0.509
C2	-0.258	-0.709	0.509
F3	-0.258	1.408	-0.548
F4	0.258	-1.408	-0.548
H5	-0.035	1.202	1.445
H6	1.352	0.709	0.433
H7	0.035	-1.202	1.445
H8	-1.352	-0.709	0.433

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5091	1.3683	2.3658	1.0975	1.0962	2.1395	2.1468
C2	1.5091		2.3658	1.3683	2.1395	2.1468	1.0975	1.0962
F3	1.3683	2.3658		2.8623	2.0155	2.0111	3.2965	2.5766
F4	2.3658	1.3683	2.8623		3.2965	2.5766	2.0155	2.0111
H5	1.0975	2.1395	2.0155	3.2965		1.7858	2.4053	2.5316
H6	1.0962	2.1468	2.0111	2.5766	1.7858		2.5316	3.0531
H7	2.1395	1.0975	3.2965	2.0155	2.4053	2.5316		1.7858
H8	2.1468	1.0962	2.5766	2.0111	2.5316	3.0531	1.7858

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	110.518	C1	C2	H7	109.315
C1	C2	H8	109.966	C2	C1	F3	110.518
C2	C1	H5	109.315	C2	C1	H6	109.966
F3	C1	H5	109.154	F3	C1	H6	108.873
F4	C2	H7	109.154	F4	C2	H8	108.873
H5	C1	H6	108.988	H7	C2	H8	108.988

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.087
2	C	-0.087
3	F	-0.170
4	F	-0.170
5	H	0.121
6	H	0.135
7	H	0.121
8	H	0.135

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	2.367	2.367
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.254	1.381	0.000
y	1.381	-25.165	0.000
z	0.000	0.000	-21.870

Traceless
	x	y	z
x	2.264	1.381	0.000
y	1.381	-3.603	0.000
z	0.000	0.000	1.339

Polar
3z²-r²	2.678
x²-y²	3.911
xy	1.381
xz	0.000
yz	0.000

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

	x	y	z
x	3.683	0.047	0.000
y	0.047	3.852	0.000
z	0.000	0.000	3.739

<r²> (average value of r²) Å²

<r²>	78.534
(<r²>)^1/2	8.862

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

using model chemistry: wB97X-D/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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