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 mPW1PW91/daug-cc-pVDZ

	hartrees
Energy at 0K	-278.261697
Energy at 298.15K
HF Energy	-278.261697
Nuclear repulsion energy	125.427672

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 mPW1PW91/daug-cc-pVDZ

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	3083	3083	0.00	253.60	0.05	0.10
2	A_g	1494	1494	0.00	7.03	0.73	0.84
3	A_g	1432	1432	0.00	2.46	0.49	0.65
4	A_g	1106	1106	0.00	6.39	0.46	0.63
5	A_g	1067	1067	0.00	9.47	0.34	0.51
6	A_g	458	458	0.00	2.55	0.35	0.52
7	A_u	3163	3163	39.88	0.00	0.00	0.00
8	A_u	1224	1224	4.07	0.00	0.00	0.00
9	A_u	807	807	0.08	0.00	0.00	0.00
10	A_u	112	112	12.91	0.00	0.00	0.00
11	B_g	3138	3138	0.00	108.80	0.75	0.86
12	B_g	1289	1289	0.00	6.90	0.75	0.86
13	B_g	1163	1163	0.00	1.20	0.75	0.86
14	B_u	3089	3089	56.47	0.00	0.00	0.00
15	B_u	1500	1500	4.93	0.00	0.00	0.00
16	B_u	1335	1335	4.94	0.00	0.00	0.00
17	B_u	1078	1078	221.81	0.00	0.00	0.00
18	B_u	280	280	19.06	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13408.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13408.7 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 mPW1PW91/daug-cc-pVDZ

A	B	C
1.06397	0.12880	0.12020

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

Geometric Data calculated at mPW1PW91/daug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.626	0.000
C2	-0.425	-0.626	0.000
F3	-0.425	1.727	0.000
F4	0.425	-1.727	0.000
H5	1.055	0.677	0.897
H6	1.055	0.677	-0.897
H7	-1.055	-0.677	0.897
H8	-1.055	-0.677	-0.897

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5136	1.3914	2.3526	1.0968	1.0968	2.1665	2.1665
C2	1.5136		2.3526	1.3914	2.1665	2.1665	1.0968	1.0968
F3	1.3914	2.3526		3.5567	2.0238	2.0238	2.6420	2.6420
F4	2.3526	1.3914	3.5567		2.6420	2.6420	2.0238	2.0238
H5	1.0968	2.1665	2.0238	2.6420		1.7938	2.5069	3.0826
H6	1.0968	2.1665	2.0238	2.6420	1.7938		3.0826	2.5069
H7	2.1665	1.0968	2.6420	2.0238	2.5069	3.0826		1.7938
H8	2.1665	1.0968	2.6420	2.0238	3.0826	2.5069	1.7938

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	108.088	C1	C2	H7	111.187
C1	C2	H8	111.187	C2	C1	F3	108.088
C2	C1	H5	111.187	C2	C1	H6	111.187
F3	C1	H5	108.275	F3	C1	H6	108.275
F4	C2	H7	108.275	F4	C2	H8	108.275
H5	C1	H6	109.724	H7	C2	H8	109.724

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.121
2	C	1.121
3	F	-0.642
4	F	-0.642
5	H	-0.240
6	H	-0.240
7	H	-0.240
8	H	-0.240

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	-22.216	3.170	0.000
y	3.170	-29.434	0.000
z	0.000	0.000	-21.568

Traceless
	x	y	z
x	3.285	3.170	0.000
y	3.170	-7.542	0.000
z	0.000	0.000	4.257

Polar
3z²-r²	8.514
x²-y²	7.219
xy	3.170
xz	0.000
yz	0.000

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

	x	y	z
x	4.428	-0.052	0.000
y	-0.052	4.656	0.000
z	0.000	0.000	4.064

<r²> (average value of r²) Å²

<r²>	88.543
(<r²>)^1/2	9.410

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/daug-cc-pVDZ

	hartrees
Energy at 0K	-278.263382
Energy at 298.15K
HF Energy	-278.263382
Nuclear repulsion energy	127.408097

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 mPW1PW91/daug-cc-pVDZ

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	3133	3133	12.10	86.95	0.74	0.85
2	A	3077	3077	38.46	236.56	0.01	0.03
3	A	1464	1464	1.97	1.28	0.71	0.83
4	A	1426	1426	11.04	1.31	0.25	0.41
5	A	1297	1297	3.60	8.33	0.65	0.79
6	A	1131	1131	63.48	2.55	0.75	0.86
7	A	1120	1120	30.57	2.32	0.10	0.18
8	A	876	876	24.34	6.00	0.15	0.26
9	A	321	321	0.48	0.43	0.29	0.45
10	A	149	149	3.67	0.13	0.75	0.86
11	B	3145	3145	30.13	12.59	0.75	0.86
12	B	3068	3068	8.98	32.05	0.75	0.86
13	B	1462	1462	10.41	6.69	0.75	0.86
14	B	1376	1376	6.07	0.02	0.75	0.86
15	B	1251	1251	6.93	2.09	0.75	0.86
16	B	1089	1089	63.63	3.78	0.75	0.86
17	B	899	899	41.25	2.29	0.75	0.86
18	B	492	492	15.84	0.46	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13386.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13386.8 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 mPW1PW91/daug-cc-pVDZ

A	B	C
0.58120	0.16516	0.14490

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

Geometric Data calculated at mPW1PW91/daug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.701	0.508
C2	-0.267	-0.701	0.508
F3	-0.267	1.435	-0.544
F4	0.267	-1.435	-0.544
H5	-0.016	1.201	1.445
H6	1.359	0.706	0.401
H7	0.016	-1.201	1.445
H8	-1.359	-0.706	0.401

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5007	1.3893	2.3811	1.0991	1.0973	2.1356	2.1527
C2	1.5007		2.3811	1.3893	2.1356	2.1527	1.0991	1.0973
F3	1.3893	2.3811		2.9187	2.0188	2.0168	3.3145	2.5820
F4	2.3811	1.3893	2.9187		3.3145	2.5820	2.0188	2.0168
H5	1.0991	2.1356	2.0188	3.3145		1.7960	2.4026	2.5558
H6	1.0973	2.1527	2.0168	2.5820	1.7960		2.5558	3.0625
H7	2.1356	1.0991	3.3145	2.0188	2.4026	2.5558		1.7960
H8	2.1527	1.0973	2.5820	2.0168	2.5558	3.0625	1.7960

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	110.903	C1	C2	H7	109.495
C1	C2	H8	110.960	C2	C1	F3	110.903
C2	C1	H5	109.495	C2	C1	H6	110.960
F3	C1	H5	107.877	F3	C1	H6	107.828
F4	C2	H7	107.877	F4	C2	H8	107.828
H5	C1	H6	109.710	H7	C2	H8	109.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.190
2	C	1.190
3	F	-0.537
4	F	-0.537
5	H	-0.359
6	H	-0.294
7	H	-0.359
8	H	-0.294

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	2.740	2.740
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.790	1.729	0.000
y	1.729	-26.407	0.000
z	0.000	0.000	-22.484

Traceless
	x	y	z
x	2.655	1.729	0.000
y	1.729	-4.270	0.000
z	0.000	0.000	1.614

Polar
3z²-r²	3.229
x²-y²	4.617
xy	1.729
xz	0.000
yz	0.000

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

	x	y	z
x	4.219	0.043	0.000
y	0.043	4.618	0.000
z	0.000	0.000	4.404

<r²> (average value of r²) Å²

<r²>	80.309
(<r²>)^1/2	8.962

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

using model chemistry: mPW1PW91/daug-cc-pVDZ

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: mPW1PW91/daug-cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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