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 PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-278.104438
Energy at 298.15K
HF Energy	-278.104438
Nuclear repulsion energy	124.647042

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 PBEPBEultrafine/aug-cc-pVTZ

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	2970	2936	0.00	275.50	0.05	0.10
2	A_g	1454	1438	0.00	8.39	0.70	0.83
3	A_g	1380	1365	0.00	2.15	0.53	0.69
4	A_g	1053	1041	0.00	5.43	0.30	0.46
5	A_g	1015	1004	0.00	10.37	0.48	0.65
6	A_g	441	437	0.00	2.79	0.36	0.53
7	A_u	3039	3005	40.71	0.00	0.00	0.00
8	A_u	1181	1168	3.10	0.00	0.00	0.00
9	A_u	786	777	0.11	0.00	0.00	0.00
10	A_u	103	101	11.48	0.00	0.00	0.00
11	B_g	3012	2978	0.00	121.50	0.75	0.86
12	B_g	1253	1239	0.00	6.93	0.75	0.86
13	B_g	1127	1114	0.00	1.32	0.75	0.86
14	B_u	2977	2943	58.14	0.00	0.00	0.00
15	B_u	1465	1449	4.01	0.00	0.00	0.00
16	B_u	1304	1289	4.37	0.00	0.00	0.00
17	B_u	1026	1015	206.61	0.00	0.00	0.00
18	B_u	267	264	17.45	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12926.3 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 12781.5 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
1.05702	0.12690	0.11849

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.427	0.629	0.000
C2	-0.427	-0.629	0.000
F3	-0.427	1.740	0.000
F4	0.427	-1.740	0.000
H5	1.060	0.677	0.899
H6	1.060	0.677	-0.899
H7	-1.060	-0.677	0.899
H8	-1.060	-0.677	-0.899

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5207	1.4016	2.3695	1.1002	1.1002	2.1734	2.1734
C2	1.5207		2.3695	1.4016	2.1734	2.1734	1.1002	1.1002
F3	1.4016	2.3695		3.5841	2.0370	2.0370	2.6554	2.6554
F4	2.3695	1.4016	3.5841		2.6554	2.6554	2.0370	2.0370
H5	1.1002	2.1734	2.0370	2.6554		1.7977	2.5147	3.0912
H6	1.1002	2.1734	2.0370	2.6554	1.7977		3.0912	2.5147
H7	2.1734	1.1002	2.6554	2.0370	2.5147	3.0912		1.7977
H8	2.1734	1.1002	2.6554	2.0370	3.0912	2.5147	1.7977

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	108.290	C1	C2	H7	111.027
C1	C2	H8	111.027	C2	C1	F3	108.290
C2	C1	H5	111.027	C2	C1	H6	111.027
F3	C1	H5	108.422	F3	C1	H6	108.422
F4	C2	H7	108.422	F4	C2	H8	108.422
H5	C1	H6	109.570	H7	C2	H8	109.570

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.020
2	C	-0.020
3	F	-0.389
4	F	-0.389
5	H	0.205
6	H	0.205
7	H	0.205
8	H	0.205

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	-22.570	3.058	0.000
y	3.058	-29.473	0.000
z	0.000	0.000	-21.921

Traceless
	x	y	z
x	3.127	3.058	0.000
y	3.058	-7.227	0.000
z	0.000	0.000	4.100

Polar
3z²-r²	8.200
x²-y²	6.903
xy	3.058
xz	0.000
yz	0.000

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

	x	y	z
x	4.716	-0.059	0.000
y	-0.059	4.987	0.000
z	0.000	0.000	4.289

<r²> (average value of r²) Å²

<r²>	89.698
(<r²>)^1/2	9.471

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-278.106645
Energy at 298.15K
HF Energy	-278.106645
Nuclear repulsion energy	126.608764

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 PBEPBEultrafine/aug-cc-pVTZ

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	3008	2974	11.73	98.23	0.73	0.85
2	A	2964	2931	39.14	260.67	0.01	0.02
3	A	1425	1409	1.02	1.64	0.62	0.76
4	A	1370	1355	8.89	1.61	0.41	0.58
5	A	1253	1239	2.19	8.97	0.65	0.78
6	A	1084	1072	0.00	1.01	0.04	0.08
7	A	1066	1054	90.91	3.37	0.51	0.68
8	A	840	831	22.67	5.79	0.17	0.30
9	A	314	311	0.53	0.52	0.29	0.45
10	A	147	145	3.31	0.15	0.75	0.86
11	B	3021	2988	31.01	11.95	0.75	0.86
12	B	2954	2921	7.67	37.05	0.75	0.86
13	B	1425	1409	10.52	7.65	0.75	0.86
14	B	1339	1324	5.43	0.02	0.75	0.86
15	B	1209	1195	5.50	2.08	0.75	0.86
16	B	1037	1026	57.78	3.89	0.75	0.86
17	B	867	857	44.90	2.68	0.75	0.86
18	B	479	473	14.35	0.51	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12900.7 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 12756.2 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.57584	0.16260	0.14280

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.703	0.510
C2	-0.269	-0.703	0.510
F3	-0.269	1.448	-0.546
F4	0.269	-1.448	-0.546
H5	-0.006	1.202	1.454
H6	1.364	0.703	0.399
H7	0.006	-1.202	1.454
H8	-1.364	-0.703	0.399

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5051	1.4005	2.3963	1.1027	1.1008	2.1417	2.1578
C2	1.5051		2.3963	1.4005	2.1417	2.1578	1.1027	1.1008
F3	1.4005	2.3963		2.9457	2.0327	2.0291	3.3315	2.5920
F4	2.3963	1.4005	2.9457		3.3315	2.5920	2.0327	2.0291
H5	1.1027	2.1417	2.0327	3.3315		1.8004	2.4033	2.5660
H6	1.1008	2.1578	2.0291	2.5920	1.8004		2.5660	3.0693
H7	2.1417	1.1027	3.3315	2.0327	2.4033	2.5660		1.8004
H8	2.1578	1.1008	2.5920	2.0291	2.5660	3.0693	1.8004

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	111.069	C1	C2	H7	109.457
C1	C2	H8	110.839	C2	C1	F3	111.069
C2	C1	H5	109.457	C2	C1	H6	110.839
F3	C1	H5	108.004	F3	C1	H6	107.829
F4	C2	H7	108.004	F4	C2	H8	107.829
H5	C1	H6	109.580	H7	C2	H8	109.580

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.044
2	C	-0.044
3	F	-0.385
4	F	-0.385
5	H	0.225
6	H	0.204
7	H	0.225
8	H	0.204

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	2.621	2.621
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.142	1.690	0.000
y	1.690	-26.598	0.000
z	0.000	0.000	-22.814

Traceless
	x	y	z
x	2.563	1.690	0.000
y	1.690	-4.120	0.000
z	0.000	0.000	1.557

Polar
3z²-r²	3.114
x²-y²	4.456
xy	1.690
xz	0.000
yz	0.000

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

	x	y	z
x	4.481	0.054	0.000
y	0.054	4.957	0.000
z	0.000	0.000	4.701

<r²> (average value of r²) Å²

<r²>	81.382
(<r²>)^1/2	9.021

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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