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-pVDZ

	hartrees
Energy at 0K	-278.029725
Energy at 298.15K
HF Energy	-278.029725
Nuclear repulsion energy	124.045789

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-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	2988	2970	0.00	271.29	0.05	0.10
2	A_g	1435	1426	0.00	7.75	0.73	0.84
3	A_g	1364	1356	0.00	2.94	0.54	0.70
4	A_g	1063	1056	0.00	5.69	0.36	0.53
5	A_g	998	992	0.00	11.15	0.44	0.61
6	A_g	438	435	0.00	2.74	0.37	0.54
7	A_u	3066	3048	39.35	0.00	0.00	0.00
8	A_u	1166	1159	2.78	0.00	0.00	0.00
9	A_u	782	777	0.12	0.00	0.00	0.00
10	A_u	103	102	11.86	0.00	0.00	0.00
11	B_g	3042	3023	0.00	122.60	0.75	0.86
12	B_g	1236	1229	0.00	6.80	0.75	0.86
13	B_g	1115	1108	0.00	1.48	0.75	0.86
14	B_u	2993	2975	57.01	0.00	0.00	0.00
15	B_u	1440	1431	3.68	0.00	0.00	0.00
16	B_u	1280	1272	3.40	0.00	0.00	0.00
17	B_u	1010	1004	207.15	0.00	0.00	0.00
18	B_u	268	266	18.19	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12892.6 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 12813.9 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
1.04244	0.12604	0.11764

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.431	0.628	0.000
C2	-0.431	-0.628	0.000
F3	-0.431	1.746	0.000
F4	0.431	-1.746	0.000
H5	1.064	0.682	0.906
H6	1.064	0.682	-0.906
H7	-1.064	-0.682	0.906
H8	-1.064	-0.682	-0.906

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5227	1.4123	2.3741	1.1068	1.1068	2.1842	2.1842
C2	1.5227		2.3741	1.4123	2.1842	2.1842	1.1068	1.1068
F3	1.4123	2.3741		3.5976	2.0468	2.0468	2.6680	2.6680
F4	2.3741	1.4123	3.5976		2.6680	2.6680	2.0468	2.0468
H5	1.1068	2.1842	2.0468	2.6680		1.8127	2.5272	3.1101
H6	1.1068	2.1842	2.0468	2.6680	1.8127		3.1101	2.5272
H7	2.1842	1.1068	2.6680	2.0468	2.5272	3.1101		1.8127
H8	2.1842	1.1068	2.6680	2.0468	3.1101	2.5272	1.8127

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	107.914	C1	C2	H7	111.348
C1	C2	H8	111.348	C2	C1	F3	107.914
C2	C1	H5	111.348	C2	C1	H6	111.348
F3	C1	H5	108.075	F3	C1	H6	108.075
F4	C2	H7	108.075	F4	C2	H8	108.075
H5	C1	H6	109.947	H7	C2	H8	109.947

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.887
2	C	0.887
3	F	-0.399
4	F	-0.399
5	H	-0.244
6	H	-0.244
7	H	-0.244
8	H	-0.244

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	-22.611	3.118	0.000
y	3.118	-29.704	0.000
z	0.000	0.000	-21.961

Traceless
	x	y	z
x	3.222	3.118	0.000
y	3.118	-7.418	0.000
z	0.000	0.000	4.196

Polar
3z²-r²	8.392
x²-y²	7.093
xy	3.118
xz	0.000
yz	0.000

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

	x	y	z
x	4.692	-0.093	0.000
y	-0.093	4.997	0.000
z	0.000	0.000	4.251

<r²> (average value of r²) Å²

<r²>	90.335
(<r²>)^1/2	9.504

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-278.031800
Energy at 298.15K
HF Energy	-278.031800
Nuclear repulsion energy	126.026369

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-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	3034	3015	10.59	100.68	0.72	0.84
2	A	2979	2960	39.88	256.94	0.01	0.02
3	A	1403	1394	2.03	1.45	0.69	0.82
4	A	1357	1349	8.70	1.87	0.37	0.54
5	A	1239	1232	2.32	9.20	0.66	0.79
6	A	1081	1074	11.10	1.08	0.39	0.56
7	A	1060	1054	75.90	3.51	0.38	0.55
8	A	837	832	26.21	5.87	0.17	0.30
9	A	310	309	0.53	0.48	0.31	0.48
10	A	145	144	3.32	0.18	0.74	0.85
11	B	3046	3027	29.46	13.62	0.75	0.86
12	B	2969	2951	8.36	37.31	0.75	0.86
13	B	1399	1391	9.98	7.90	0.75	0.86
14	B	1316	1307	4.72	0.02	0.75	0.86
15	B	1193	1186	5.26	2.17	0.75	0.86
16	B	1025	1018	58.86	4.03	0.75	0.86
17	B	855	850	44.53	2.95	0.75	0.86
18	B	473	470	14.54	0.51	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12859.1 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 12780.7 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.56851	0.16161	0.14184

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.272	0.703	0.514
C2	-0.272	-0.703	0.514
F3	-0.272	1.452	-0.549
F4	0.272	-1.452	-0.549
H5	-0.009	1.210	1.461
H6	1.373	0.706	0.398
H7	0.009	-1.210	1.461
H8	-1.373	-0.706	0.398

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5078	1.4097	2.4036	1.1096	1.1075	2.1506	2.1686
C2	1.5078		2.4036	1.4097	2.1506	2.1686	1.1096	1.1075
F3	1.4097	2.4036		2.9545	2.0419	2.0390	3.3475	2.6010
F4	2.4036	1.4097	2.9545		3.3475	2.6010	2.0419	2.0390
H5	1.1096	2.1506	2.0419	3.3475		1.8149	2.4197	2.5808
H6	1.1075	2.1686	2.0390	2.6010	1.8149		2.5808	3.0871
H7	2.1506	1.1096	3.3475	2.0419	2.4197	2.5808		1.8149
H8	2.1686	1.1075	2.6010	2.0390	2.5808	3.0871	1.8149

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	109.565
C1	C2	H8	111.104	C2	C1	F3	110.903
C2	C1	H5	109.565	C2	C1	H6	111.104
F3	C1	H5	107.702	F3	C1	H6	107.595
F4	C2	H7	107.702	F4	C2	H8	107.595
H5	C1	H6	109.893	H7	C2	H8	109.893

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.904
2	C	0.904
3	F	-0.399
4	F	-0.399
5	H	-0.252
6	H	-0.253
7	H	-0.252
8	H	-0.253

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	2.680	2.680
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.187	1.714	0.000
y	1.714	-26.748	0.000
z	0.000	0.000	-22.857

Traceless
	x	y	z
x	2.615	1.714	0.000
y	1.714	-4.226	0.000
z	0.000	0.000	1.610

Polar
3z²-r²	3.221
x²-y²	4.561
xy	1.714
xz	0.000
yz	0.000

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

	x	y	z
x	4.456	0.040	0.000
y	0.040	4.950	0.000
z	0.000	0.000	4.700

<r²> (average value of r²) Å²

<r²>	81.934
(<r²>)^1/2	9.052

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/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)