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/aug-cc-pVDZ

	hartrees
Energy at 0K	-278.260775
Energy at 298.15K
HF Energy	-278.260775
Nuclear repulsion energy	125.399824

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/aug-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	3086	2958	0.00	248.79	0.05	0.10
2	A_g	1496	1434	0.00	6.92	0.74	0.85
3	A_g	1434	1374	0.00	2.63	0.46	0.63
4	A_g	1107	1061	0.00	6.42	0.46	0.63
5	A_g	1067	1022	0.00	9.46	0.36	0.53
6	A_g	458	439	0.00	2.44	0.37	0.54
7	A_u	3166	3034	39.18	0.00	0.00	0.00
8	A_u	1223	1172	4.11	0.00	0.00	0.00
9	A_u	810	776	0.09	0.00	0.00	0.00
10	A_u	112	107	13.00	0.00	0.00	0.00
11	B_g	3141	3010	0.00	108.69	0.75	0.86
12	B_g	1289	1235	0.00	6.59	0.75	0.86
13	B_g	1164	1115	0.00	1.23	0.75	0.86
14	B_u	3091	2962	55.63	0.00	0.00	0.00
15	B_u	1501	1438	4.75	0.00	0.00	0.00
16	B_u	1338	1282	4.84	0.00	0.00	0.00
17	B_u	1078	1033	220.69	0.00	0.00	0.00
18	B_u	280	269	19.39	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13419.8 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 12860.2 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 mPW1PW91/aug-cc-pVDZ

A	B	C
1.06287	0.12879	0.12018

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.626	0.000
C2	-0.426	-0.626	0.000
F3	-0.426	1.727	0.000
F4	0.426	-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		1.5134	1.3920	2.3523	1.0972	1.0972	2.1669	2.1669
C2	1.5134		2.3523	1.3920	2.1669	2.1669	1.0972	1.0972
F3	1.3920	2.3523		3.5570	2.0248	2.0248	2.6421	2.6421
F4	2.3523	1.3920	3.5570		2.6421	2.6421	2.0248	2.0248
H5	1.0972	2.1669	2.0248	2.6421		1.7943	2.5078	3.0836
H6	1.0972	2.1669	2.0248	2.6421	1.7943		3.0836	2.5078
H7	2.1669	1.0972	2.6421	2.0248	2.5078	3.0836		1.7943
H8	2.1669	1.0972	2.6421	2.0248	3.0836	2.5078	1.7943

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	108.048	C1	C2	H7	111.208
C1	C2	H8	111.208	C2	C1	F3	108.048
C2	C1	H5	111.208	C2	C1	H6	111.208
F3	C1	H5	108.282	F3	C1	H6	108.282
F4	C2	H7	108.282	F4	C2	H8	108.282
H5	C1	H6	109.706	H7	C2	H8	109.706

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.775
2	C	0.775
3	F	-0.445
4	F	-0.445
5	H	-0.165
6	H	-0.165
7	H	-0.165
8	H	-0.165

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	-22.225	3.214	0.000
y	3.214	-29.500	0.000
z	0.000	0.000	-21.558

Traceless
	x	y	z
x	3.304	3.214	0.000
y	3.214	-7.609	0.000
z	0.000	0.000	4.305

Polar
3z²-r²	8.610
x²-y²	7.275
xy	3.214
xz	0.000
yz	0.000

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

	x	y	z
x	4.360	-0.076	0.000
y	-0.076	4.605	0.000
z	0.000	0.000	3.979

<r²> (average value of r²) Å²

<r²>	88.571
(<r²>)^1/2	9.411

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-278.262444
Energy at 298.15K
HF Energy	-278.262444
Nuclear repulsion energy	127.397126

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/aug-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	3135	3005	11.39	86.65	0.73	0.85
2	A	3079	2951	37.95	231.70	0.01	0.03
3	A	1466	1405	2.06	1.23	0.72	0.84
4	A	1427	1368	10.76	1.39	0.23	0.38
5	A	1296	1242	3.67	8.20	0.66	0.79
6	A	1131	1084	58.50	2.48	0.75	0.86
7	A	1121	1074	35.51	2.32	0.13	0.24
8	A	877	841	24.65	5.76	0.15	0.26
9	A	321	308	0.50	0.38	0.32	0.48
10	A	149	143	3.68	0.14	0.75	0.86
11	B	3147	3016	29.42	12.62	0.75	0.86
12	B	3070	2942	8.92	32.16	0.75	0.86
13	B	1463	1402	10.18	6.68	0.75	0.86
14	B	1378	1320	5.73	0.01	0.75	0.86
15	B	1251	1199	7.07	2.09	0.75	0.86
16	B	1088	1043	63.02	3.93	0.75	0.86
17	B	899	862	40.99	2.44	0.75	0.86
18	B	493	472	16.08	0.46	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13395.6 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 12837.0 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.58012	0.16534	0.14500

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.701	0.509
C2	-0.267	-0.701	0.509
F3	-0.267	1.434	-0.545
F4	0.267	-1.434	-0.545
H5	-0.015	1.202	1.446
H6	1.360	0.705	0.401
H7	0.015	-1.202	1.446
H8	-1.360	-0.705	0.401

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5005	1.3899	2.3805	1.0995	1.0978	2.1365	2.1529
C2	1.5005		2.3805	1.3899	2.1365	2.1529	1.0995	1.0978
F3	1.3899	2.3805		2.9166	2.0195	2.0176	3.3152	2.5810
F4	2.3805	1.3899	2.9166		3.3152	2.5810	2.0195	2.0176
H5	1.0995	2.1365	2.0195	3.3152		1.7971	2.4052	2.5568
H6	1.0978	2.1529	2.0176	2.5810	1.7971		2.5568	3.0630
H7	2.1365	1.0995	3.3152	2.0195	2.4052	2.5568		1.7971
H8	2.1529	1.0978	2.5810	2.0176	2.5568	3.0630	1.7971

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	110.835	C1	C2	H7	109.551
C1	C2	H8	110.960	C2	C1	F3	110.835
C2	C1	H5	109.551	C2	C1	H6	110.960
F3	C1	H5	107.863	F3	C1	H6	107.815
F4	C2	H7	107.863	F4	C2	H8	107.815
H5	C1	H6	109.748	H7	C2	H8	109.748

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.796
2	C	0.796
3	F	-0.445
4	F	-0.445
5	H	-0.173
6	H	-0.177
7	H	-0.173
8	H	-0.177

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	2.759	2.759
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.792	1.744	0.000
y	1.744	-26.409	0.000
z	0.000	0.000	-22.518

Traceless
	x	y	z
x	2.671	1.744	0.000
y	1.744	-4.254	0.000
z	0.000	0.000	1.583

Polar
3z²-r²	3.166
x²-y²	4.617
xy	1.744
xz	0.000
yz	0.000

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

	x	y	z
x	4.147	0.033	0.000
y	0.033	4.551	0.000
z	0.000	0.000	4.353

<r²> (average value of r²) Å²

<r²>	80.289
(<r²>)^1/2	8.960

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

using model chemistry: mPW1PW91/aug-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/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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