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)

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Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-278.060439
Energy at 298.15K
HF Energy	-278.060439
Nuclear repulsion energy	124.713564

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/6-311G*

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	2976	2945	0.00	230.68	0.08	0.15
2	A_g	1478	1462	0.00	19.81	0.73	0.84
3	A_g	1419	1404	0.00	4.74	0.54	0.70
4	A_g	1063	1052	0.00	5.17	0.40	0.57
5	A_g	1025	1014	0.00	8.52	0.68	0.81
6	A_g	445	441	0.00	3.43	0.54	0.70
7	A_u	3047	3016	75.62	0.00	0.00	0.00
8	A_u	1201	1188	2.14	0.00	0.00	0.00
9	A_u	801	793	0.01	0.00	0.00	0.00
10	A_u	124	123	11.85	0.00	0.00	0.00
11	B_g	3019	2988	0.00	146.61	0.75	0.86
12	B_g	1270	1257	0.00	15.57	0.75	0.86
13	B_g	1149	1137	0.00	5.52	0.75	0.86
14	B_u	2982	2951	78.04	0.00	0.00	0.00
15	B_u	1489	1474	1.82	0.00	0.00	0.00
16	B_u	1329	1315	9.74	0.00	0.00	0.00
17	B_u	1039	1029	193.15	0.00	0.00	0.00
18	B_u	266	263	17.95	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13061.4 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12925.6 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/6-311G*

A	B	C
1.05796	0.12706	0.11865

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.629	0.000
C2	-0.426	-0.629	0.000
F3	-0.426	1.739	0.000
F4	0.426	-1.739	0.000
H5	1.062	0.671	0.900
H6	1.062	0.671	-0.900
H7	-1.062	-0.671	0.900
H8	-1.062	-0.671	-0.900

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5202	1.3994	2.3688	1.1022	1.1022	2.1710	2.1710
C2	1.5202		2.3688	1.3994	2.1710	2.1710	1.1022	1.1022
F3	1.3994	2.3688		3.5817	2.0407	2.0407	2.6499	2.6499
F4	2.3688	1.3994	3.5817		2.6499	2.6499	2.0407	2.0407
H5	1.1022	2.1710	2.0407	2.6499		1.7994	2.5114	3.0895
H6	1.1022	2.1710	2.0407	2.6499	1.7994		3.0895	2.5114
H7	2.1710	1.1022	2.6499	2.0407	2.5114	3.0895		1.7994
H8	2.1710	1.1022	2.6499	2.0407	3.0895	2.5114	1.7994

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	108.383	C1	C2	H7	110.747
C1	C2	H8	110.747	C2	C1	F3	108.383
C2	C1	H5	110.747	C2	C1	H6	110.747
F3	C1	H5	108.742	F3	C1	H6	108.742
F4	C2	H7	108.742	F4	C2	H8	108.742
H5	C1	H6	109.425	H7	C2	H8	109.425

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.170
2	C	-0.170
3	F	-0.241
4	F	-0.241
5	H	0.206
6	H	0.206
7	H	0.206
8	H	0.206

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	-22.143	2.590	0.000
y	2.590	-28.840	0.000
z	0.000	0.000	-21.606

Traceless
	x	y	z
x	3.080	2.590	0.000
y	2.590	-6.965	0.000
z	0.000	0.000	3.886

Polar
3z²-r²	7.771
x²-y²	6.697
xy	2.590
xz	0.000
yz	0.000

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

	x	y	z
x	3.812	0.060	0.000
y	0.060	3.796	0.000
z	0.000	0.000	3.520

<r²> (average value of r²) Å²

<r²>	89.318
(<r²>)^1/2	9.451

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-278.061502
Energy at 298.15K
HF Energy	-278.061502
Nuclear repulsion energy	126.747092

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/6-311G*

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	3011	2980	21.99	117.71	0.73	0.84
2	A	2967	2936	46.70	200.01	0.02	0.04
3	A	1454	1439	0.00	1.75	0.66	0.80
4	A	1401	1386	16.05	5.91	0.54	0.71
5	A	1273	1260	1.24	20.05	0.72	0.84
6	A	1103	1091	0.45	0.71	0.19	0.32
7	A	1076	1065	82.86	3.48	0.74	0.85
8	A	851	842	26.39	4.54	0.33	0.50
9	A	319	316	0.36	0.56	0.44	0.61
10	A	150	149	3.16	0.08	0.74	0.85
11	B	3026	2994	56.92	13.41	0.75	0.86
12	B	2954	2924	16.49	45.88	0.75	0.86
13	B	1450	1435	9.28	14.77	0.75	0.86
14	B	1370	1356	9.21	1.27	0.75	0.86
15	B	1226	1214	3.73	5.71	0.75	0.86
16	B	1052	1041	47.00	3.35	0.75	0.86
17	B	877	868	43.47	3.86	0.75	0.86
18	B	480	475	14.46	0.77	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13019.2 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12883.8 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 PBEPBEultrafine/6-311G*

A	B	C
0.57424	0.16363	0.14345

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.704	0.511
C2	-0.268	-0.704	0.511
F3	-0.268	1.442	-0.548
F4	0.268	-1.442	-0.548
H5	-0.007	1.206	1.457
H6	1.366	0.697	0.405
H7	0.007	-1.206	1.457
H8	-1.366	-0.697	0.405

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5071	1.3972	2.3931	1.1052	1.1031	2.1477	2.1549
C2	1.5071		2.3931	1.3972	2.1477	2.1549	1.1052	1.1031
F3	1.3972	2.3931		2.9331	2.0348	2.0326	3.3325	2.5857
F4	2.3931	1.3972	2.9331		3.3325	2.5857	2.0348	2.0326
H5	1.1052	2.1477	2.0348	3.3325		1.8029	2.4128	2.5642
H6	1.1031	2.1549	2.0326	2.5857	1.8029		2.5642	3.0666
H7	2.1477	1.1052	3.3325	2.0348	2.4128	2.5642		1.8029
H8	2.1549	1.1031	2.5857	2.0326	2.5642	3.0666	1.8029

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	110.915	C1	C2	H7	109.644
C1	C2	H8	110.334	C2	C1	F3	110.915
C2	C1	H5	109.644	C2	C1	H6	110.334
F3	C1	H5	108.242	F3	C1	H6	108.197
F4	C2	H7	108.242	F4	C2	H8	108.197
H5	C1	H6	109.461	H7	C2	H8	109.461

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.162
2	C	-0.162
3	F	-0.238
4	F	-0.238
5	H	0.192
6	H	0.208
7	H	0.192
8	H	0.208

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	2.518	2.518
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.778	1.414	0.000
y	1.414	-26.158	0.000
z	0.000	0.000	-22.262

Traceless
	x	y	z
x	2.432	1.414	0.000
y	1.414	-4.139	0.000
z	0.000	0.000	1.706

Polar
3z²-r²	3.412
x²-y²	4.381
xy	1.414
xz	0.000
yz	0.000

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

	x	y	z
x	3.668	0.092	0.000
y	0.092	3.900	0.000
z	0.000	0.000	3.724

<r²> (average value of r²) Å²

<r²>	80.859
(<r²>)^1/2	8.992

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

using model chemistry: PBEPBEultrafine/6-311G*

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/6-311G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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