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	-62.082921
Energy at 298.15K
HF Energy	-62.082921
Nuclear repulsion energy	72.380660

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	3082	3082	0.00	237.92	0.08	0.15
2	A_g	1535	1535	0.00	16.17	0.75	0.86
3	A_g	1479	1479	0.00	4.48	0.48	0.65
4	A_g	1090	1090	0.00	11.10	0.53	0.69
5	A_g	1074	1074	0.00	8.43	0.42	0.59
6	A_g	455	455	0.00	3.50	0.48	0.65
7	A_u	3157	3157	80.17	0.00	0.00	0.00
8	A_u	1248	1248	4.16	0.00	0.00	0.00
9	A_u	817	817	0.10	0.00	0.00	0.00
10	A_u	124	124	14.92	0.00	0.00	0.00
11	B_g	3133	3133	0.00	133.86	0.75	0.86
12	B_g	1306	1306	0.00	17.12	0.75	0.86
13	B_g	1186	1186	0.00	3.96	0.75	0.86
14	B_u	3085	3085	82.54	0.00	0.75	0.86
15	B_u	1542	1542	3.85	0.00	0.00	0.00
16	B_u	1374	1374	15.20	0.00	0.00	0.00
17	B_u	1083	1083	236.26	0.00	0.00	0.00
18	B_u	278	278	21.15	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13522.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13522.5 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
1.05425	0.12742	0.11887

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	0.429	0.633	0.000
C2	-0.429	-0.633	0.000
F3	-0.429	1.735	0.000
F4	0.429	-1.735	0.000
H5	1.056	0.680	0.896
H6	1.056	0.680	-0.896
H7	-1.056	-0.680	0.896
H8	-1.056	-0.680	-0.896

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5287	1.3971	2.3681	1.0949	1.0949	2.1754	2.1754
C2	1.5287		2.3681	1.3971	2.1754	2.1754	1.0949	1.0949
F3	1.3971	2.3681		3.5754	2.0302	2.0302	2.6519	2.6519
F4	2.3681	1.3971	3.5754		2.6519	2.6519	2.0302	2.0302
H5	1.0949	2.1754	2.0302	2.6519		1.7921	2.5128	3.0863
H6	1.0949	2.1754	2.0302	2.6519	1.7921		3.0863	2.5128
H7	2.1754	1.0949	2.6519	2.0302	2.5128	3.0863		1.7921
H8	2.1754	1.0949	2.6519	2.0302	3.0863	2.5128	1.7921

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	107.991	C1	C2	H7	110.951
C1	C2	H8	110.951	C2	C1	F3	107.991
C2	C1	H5	110.951	C2	C1	H6	110.951
F3	C1	H5	108.506	F3	C1	H6	108.506
F4	C2	H7	108.506	F4	C2	H8	108.506
H5	C1	H6	109.851	H7	C2	H8	109.851

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.042
2	C	-0.042
3	F	-0.292
4	F	-0.292
5	H	0.167
6	H	0.167
7	H	0.167
8	H	0.167

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	-21.784	3.166	0.000
y	3.166	-29.347	0.000
z	0.000	0.000	-21.217

Traceless
	x	y	z
x	3.498	3.166	0.000
y	3.166	-7.846	0.000
z	0.000	0.000	4.348

Polar
3z²-r²	8.695
x²-y²	7.563
xy	3.166
xz	0.000
yz	0.000

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

	x	y	z
x	3.792	0.004	0.000
y	0.004	3.792	0.000
z	0.000	0.000	3.566

<r²> (average value of r²) Å²

<r²>	74.003
(<r²>)^1/2	8.603

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at wB97X-D/CEP-121G*

	hartrees
Energy at 0K	-62.083526
Energy at 298.15K
HF Energy	-62.083526
Nuclear repulsion energy	73.494407

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	3124	3124	23.91	108.96	0.72	0.84
2	A	3073	3073	53.61	211.72	0.02	0.04
3	A	1511	1511	0.20	1.90	0.74	0.85
4	A	1467	1467	20.45	4.09	0.38	0.55
5	A	1313	1313	2.65	19.23	0.72	0.84
6	A	1138	1138	14.02	1.52	0.07	0.12
7	A	1123	1123	84.99	4.94	0.75	0.86
8	A	873	873	27.41	6.28	0.26	0.41
9	A	323	323	0.22	0.53	0.32	0.48
10	A	147	147	4.30	0.08	0.66	0.80
11	B	3137	3137	60.96	12.61	0.75	0.86
12	B	3060	3060	17.10	40.96	0.75	0.86
13	B	1508	1508	9.06	12.55	0.75	0.86
14	B	1417	1417	13.50	1.52	0.75	0.86
15	B	1269	1269	4.85	5.43	0.75	0.86
16	B	1100	1100	58.95	4.11	0.75	0.86
17	B	912	912	46.60	3.85	0.75	0.86
18	B	495	495	18.10	0.63	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13493.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13493.9 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/CEP-121G*

A	B	C
0.57721	0.16315	0.14339

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	0.271	0.708	0.510
C2	-0.271	-0.708	0.510
F3	-0.271	1.443	-0.545
F4	0.271	-1.443	-0.545
H5	-0.007	1.206	1.447
H6	1.361	0.705	0.398
H7	0.007	-1.206	1.447
H8	-1.361	-0.705	0.398

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5165	1.3946	2.3955	1.0976	1.0954	2.1483	2.1613
C2	1.5165		2.3955	1.3946	2.1483	2.1613	1.0976	1.0954
F3	1.3946	2.3955		2.9356	2.0236	2.0236	3.3263	2.5865
F4	2.3955	1.3946	2.9356		3.3263	2.5865	2.0236	2.0236
H5	1.0976	2.1483	2.0236	3.3263		1.7949	2.4130	2.5665
H6	1.0954	2.1613	2.0236	2.5865	1.7949		2.5665	3.0648
H7	2.1483	1.0976	3.3263	2.0236	2.4130	2.5665		1.7949
H8	2.1613	1.0954	2.5865	2.0236	2.5665	3.0648	1.7949

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	110.679	C1	C2	H7	109.489
C1	C2	H8	110.648	C2	C1	F3	110.679
C2	C1	H5	109.489	C2	C1	H6	110.648
F3	C1	H5	107.984	F3	C1	H6	108.120
F4	C2	H7	107.984	F4	C2	H8	108.120
H5	C1	H6	109.870	H7	C2	H8	109.870

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.037
2	C	-0.037
3	F	-0.289
4	F	-0.289
5	H	0.156
6	H	0.170
7	H	0.156
8	H	0.170

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	2.869	2.869
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.399	1.746	0.000
y	1.746	-26.243	0.000
z	0.000	0.000	-22.011

Traceless
	x	y	z
x	2.728	1.746	0.000
y	1.746	-4.538	0.000
z	0.000	0.000	1.810

Polar
3z²-r²	3.620
x²-y²	4.844
xy	1.746
xz	0.000
yz	0.000

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

	x	y	z
x	3.666	0.024	0.000
y	0.024	3.816	0.000
z	0.000	0.000	3.746

<r²> (average value of r²) Å²

<r²>	67.614
(<r²>)^1/2	8.223

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)