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 B3LYP/aug-cc-pVQZ

	hartrees
Energy at 0K	-278.429185
Energy at 298.15K
HF Energy	-278.429185
Nuclear repulsion energy	125.370597

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 B3LYP/aug-cc-pVQZ

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	3047	2952	0.00	253.72	0.05	0.10
2	A_g	1514	1467	0.00	7.61	0.72	0.84
3	A_g	1440	1396	0.00	1.83	0.46	0.63
4	A_g	1077	1043	0.00	6.37	0.32	0.48
5	A_g	1046	1013	0.00	10.02	0.45	0.62
6	A_g	454	440	0.00	2.69	0.34	0.51
7	A_u	3115	3018	41.11	0.00	0.00	0.00
8	A_u	1231	1193	4.42	0.00	0.00	0.00
9	A_u	816	791	0.02	0.00	0.00	0.00
10	A_u	112	108	13.18	0.00	0.00	0.00
11	B_g	3088	2992	0.00	110.10	0.75	0.86
12	B_g	1300	1260	0.00	6.67	0.75	0.86
13	B_g	1172	1136	0.00	1.25	0.75	0.86
14	B_u	3054	2959	55.27	0.00	0.00	0.00
15	B_u	1525	1477	4.16	0.00	0.00	0.00
16	B_u	1361	1318	6.32	0.00	0.00	0.00
17	B_u	1051	1018	221.18	0.00	0.00	0.00
18	B_u	281	272	19.49	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13341.0 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 12926.1 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 B3LYP/aug-cc-pVQZ

A	B	C
1.06880	0.12829	0.11974

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

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.628	0.000
C2	-0.425	-0.628	0.000
F3	-0.425	1.731	0.000
F4	0.425	-1.731	0.000
H5	1.052	0.677	0.891
H6	1.052	0.677	-0.891
H7	-1.052	-0.677	0.891
H8	-1.052	-0.677	-0.891

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5166	1.3931	2.3583	1.0898	1.0898	2.1628	2.1628
C2	1.5166		2.3583	1.3931	2.1628	2.1628	1.0898	1.0898
F3	1.3931	2.3583		3.5643	2.0211	2.0211	2.6424	2.6424
F4	2.3583	1.3931	3.5643		2.6424	2.6424	2.0211	2.0211
H5	1.0898	2.1628	2.0211	2.6424		1.7810	2.5017	3.0709
H6	1.0898	2.1628	2.0211	2.6424	1.7810		3.0709	2.5017
H7	2.1628	1.0898	2.6424	2.0211	2.5017	3.0709		1.7810
H8	2.1628	1.0898	2.6424	2.0211	3.0709	2.5017	1.7810

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	108.215	C1	C2	H7	111.101
C1	C2	H8	111.101	C2	C1	F3	108.215
C2	C1	H5	111.101	C2	C1	H6	111.101
F3	C1	H5	108.364	F3	C1	H6	108.364
F4	C2	H7	108.364	F4	C2	H8	108.364
H5	C1	H6	109.604	H7	C2	H8	109.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.015
2	C	-0.015
3	F	-0.634
4	F	-0.634
5	H	0.324
6	H	0.324
7	H	0.324
8	H	0.324

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	-22.409	3.247	0.000
y	3.247	-29.706	0.000
z	0.000	0.000	-21.743

Traceless
	x	y	z
x	3.315	3.247	0.000
y	3.247	-7.630	0.000
z	0.000	0.000	4.314

Polar
3z²-r²	8.629
x²-y²	7.297
xy	3.247
xz	0.000
yz	0.000

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

	x	y	z
x	4.466	-0.058	0.000
y	-0.058	4.712	0.000
z	0.000	0.000	4.089

<r²> (average value of r²) Å²

<r²>	88.875
(<r²>)^1/2	9.427

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVQZ

	hartrees
Energy at 0K	-278.430779
Energy at 298.15K
HF Energy	-278.430779
Nuclear repulsion energy	127.387477

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 B3LYP/aug-cc-pVQZ

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	3082	2986	11.84	89.39	0.73	0.84
2	A	3040	2945	38.89	237.00	0.01	0.03
3	A	1487	1441	0.74	1.48	0.67	0.80
4	A	1430	1386	8.99	1.23	0.27	0.43
5	A	1302	1261	3.01	8.22	0.65	0.79
6	A	1124	1089	1.95	1.33	0.02	0.03
7	A	1096	1062	93.23	3.30	0.63	0.77
8	A	865	838	25.52	6.29	0.15	0.26
9	A	324	314	0.46	0.45	0.28	0.44
10	A	149	144	3.79	0.13	0.75	0.86
11	B	3095	2999	32.32	10.70	0.75	0.86
12	B	3030	2935	7.41	34.51	0.75	0.86
13	B	1487	1441	9.53	6.70	0.75	0.86
14	B	1401	1357	6.78	0.01	0.75	0.86
15	B	1259	1220	6.37	2.00	0.75	0.86
16	B	1074	1040	54.14	3.61	0.75	0.86
17	B	899	871	50.63	2.74	0.75	0.86
18	B	497	482	16.59	0.49	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13319.4 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 12905.1 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 B3LYP/aug-cc-pVQZ

A	B	C
0.58137	0.16480	0.14462

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

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.702	0.509
C2	-0.268	-0.702	0.509
F3	-0.268	1.437	-0.544
F4	0.268	-1.437	-0.544
H5	-0.008	1.200	1.441
H6	1.353	0.704	0.400
H7	0.008	-1.200	1.441
H8	-1.353	-0.704	0.400

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5032	1.3912	2.3840	1.0923	1.0905	2.1345	2.1485
C2	1.5032		2.3840	1.3912	2.1345	2.1485	1.0923	1.0905
F3	1.3912	2.3840		2.9226	2.0158	2.0137	3.3122	2.5789
F4	2.3840	1.3912	2.9226		3.3122	2.5789	2.0158	2.0137
H5	1.0923	2.1345	2.0158	3.3122		1.7841	2.4010	2.5531
H6	1.0905	2.1485	2.0137	2.5789	1.7841		2.5531	3.0502
H7	2.1345	1.0923	3.3122	2.0158	2.4010	2.5531		1.7841
H8	2.1485	1.0905	2.5789	2.0137	2.5531	3.0502	1.7841

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	110.850	C1	C2	H7	109.636
C1	C2	H8	110.864	C2	C1	F3	110.850
C2	C1	H5	109.636	C2	C1	H6	110.864
F3	C1	H5	107.922	F3	C1	H6	107.859
F4	C2	H7	107.922	F4	C2	H8	107.859
H5	C1	H6	109.644	H7	C2	H8	109.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.013
2	C	-0.013
3	F	-0.621
4	F	-0.621
5	H	0.320
6	H	0.315
7	H	0.320
8	H	0.315

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	-21.977	1.775	0.000
y	1.775	-26.605	0.000
z	0.000	0.000	-22.705

Traceless
	x	y	z
x	2.677	1.775	0.000
y	1.775	-4.264	0.000
z	0.000	0.000	1.587

Polar
3z²-r²	3.173
x²-y²	4.628
xy	1.775
xz	0.000
yz	0.000

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

	x	y	z
x	4.252	0.040	0.000
y	0.040	4.665	0.000
z	0.000	0.000	4.448

<r²> (average value of r²) Å²

<r²>	80.503
(<r²>)^1/2	8.972

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

using model chemistry: B3LYP/aug-cc-pVQZ

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: B3LYP/aug-cc-pVQZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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