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/cc-pVDZ

	hartrees
Energy at 0K	-277.993939
Energy at 298.15K
HF Energy	-277.993939
Nuclear repulsion energy	124.568594

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/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	2960	2943	0.00	255.68	0.08	0.14
2	A_g	1435	1427	0.00	23.55	0.70	0.82
3	A_g	1387	1379	0.00	4.28	0.54	0.70
4	A_g	1061	1055	0.00	6.70	0.47	0.64
5	A_g	1039	1033	0.00	7.50	0.63	0.77
6	A_g	443	441	0.00	3.28	0.55	0.71
7	A_u	3031	3014	68.93	0.00	0.00	0.00
8	A_u	1169	1162	2.00	0.00	0.00	0.00
9	A_u	789	784	0.03	0.00	0.00	0.00
10	A_u	111	110	10.14	0.00	0.00	0.00
11	B_g	3005	2987	0.00	159.33	0.75	0.86
12	B_g	1241	1234	0.00	14.92	0.75	0.86
13	B_g	1125	1118	0.00	5.95	0.75	0.86
14	B_u	2965	2948	71.16	0.00	0.00	0.00
15	B_u	1446	1438	1.05	0.00	0.00	0.00
16	B_u	1294	1287	12.82	0.00	0.00	0.00
17	B_u	1056	1049	183.26	0.00	0.00	0.00
18	B_u	258	257	15.28	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12907.1 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12832.2 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/cc-pVDZ

A	B	C
1.05320	0.12690	0.11850

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.632	0.000
C2	-0.425	-0.632	0.000
F3	-0.425	1.740	0.000
F4	0.425	-1.740	0.000
H5	1.071	0.665	0.904
H6	1.071	0.665	-0.904
H7	-1.071	-0.665	0.904
H8	-1.071	-0.665	-0.904

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5230	1.3962	2.3724	1.1120	1.1120	2.1768	2.1768
C2	1.5230		2.3724	1.3962	2.1768	2.1768	1.1120	1.1120
F3	1.3962	2.3724		3.5827	2.0521	2.0521	2.6499	2.6499
F4	2.3724	1.3962	3.5827		2.6499	2.6499	2.0521	2.0521
H5	1.1120	2.1768	2.0521	2.6499		1.8079	2.5223	3.1033
H6	1.1120	2.1768	2.0521	2.6499	1.8079		3.1033	2.5223
H7	2.1768	1.1120	2.6499	2.0521	2.5223	3.1033		1.8079
H8	2.1768	1.1120	2.6499	2.0521	3.1033	2.5223	1.8079

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	108.639	C1	C2	H7	110.430
C1	C2	H8	110.430	C2	C1	F3	108.639
C2	C1	H5	110.430	C2	C1	H6	110.430
F3	C1	H5	109.278	F3	C1	H6	109.278
F4	C2	H7	109.278	F4	C2	H8	109.278
H5	C1	H6	108.764	H7	C2	H8	108.764

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.143
2	C	0.143
3	F	-0.216
4	F	-0.216
5	H	0.036
6	H	0.036
7	H	0.036
8	H	0.036

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	-21.869	2.295	0.000
y	2.295	-28.016	0.000
z	0.000	0.000	-21.590

Traceless
	x	y	z
x	2.934	2.295	0.000
y	2.295	-6.286	0.000
z	0.000	0.000	3.352

Polar
3z²-r²	6.705
x²-y²	6.147
xy	2.295
xz	0.000
yz	0.000

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

	x	y	z
x	3.788	0.070	0.000
y	0.070	3.737	0.000
z	0.000	0.000	3.528

<r²> (average value of r²) Å²

<r²>	89.231
(<r²>)^1/2	9.446

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-277.995238
Energy at 298.15K
HF Energy	-277.995238
Nuclear repulsion energy	126.537106

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/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	2999	2981	21.95	125.84	0.73	0.85
2	A	2953	2936	41.89	219.99	0.02	0.04
3	A	1411	1403	1.22	2.00	0.55	0.71
4	A	1376	1368	17.39	5.24	0.60	0.75
5	A	1249	1242	1.26	20.04	0.72	0.83
6	A	1089	1083	78.23	3.66	0.75	0.86
7	A	1082	1076	2.31	0.99	0.20	0.33
8	A	849	844	23.24	4.96	0.33	0.50
9	A	311	309	0.32	0.43	0.49	0.65
10	A	146	145	2.77	0.07	0.75	0.86
11	B	3013	2995	51.11	15.53	0.75	0.86
12	B	2940	2923	15.43	45.98	0.75	0.86
13	B	1405	1397	7.88	17.43	0.75	0.86
14	B	1338	1331	11.10	1.20	0.75	0.86
15	B	1204	1197	5.10	5.43	0.75	0.86
16	B	1054	1048	50.32	3.49	0.75	0.86
17	B	873	868	34.31	3.55	0.75	0.86
18	B	471	468	12.88	0.70	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12880.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12805.8 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/cc-pVDZ

A	B	C
0.57433	0.16282	0.14294

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.706	0.508
C2	-0.268	-0.706	0.508
F3	-0.268	1.446	-0.547
F4	0.268	-1.446	-0.547
H5	-0.003	1.201	1.468
H6	1.376	0.693	0.407
H7	0.003	-1.201	1.468
H8	-1.376	-0.693	0.407

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5101	1.3948	2.3964	1.1143	1.1127	2.1521	2.1607
C2	1.5101		2.3964	1.3948	2.1521	2.1607	1.1143	1.1127
F3	1.3948	2.3964		2.9410	2.0471	2.0437	3.3381	2.5914
F4	2.3964	1.3948	2.9410		3.3381	2.5914	2.0471	2.0437
H5	1.1143	2.1521	2.0471	3.3381		1.8124	2.4029	2.5691
H6	1.1127	2.1607	2.0437	2.5914	1.8124		2.5691	3.0811
H7	2.1521	1.1143	3.3381	2.0471	2.4029	2.5691		1.8124
H8	2.1607	1.1127	2.5914	2.0437	2.5691	3.0811	1.8124

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	111.105	C1	C2	H7	109.247
C1	C2	H8	110.014	C2	C1	F3	111.105
C2	C1	H5	109.247	C2	C1	H6	110.014
F3	C1	H5	108.829	F3	C1	H6	108.661
F4	C2	H7	108.829	F4	C2	H8	108.661
H5	C1	H6	108.944	H7	C2	H8	108.944

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.152
2	C	0.152
3	F	-0.214
4	F	-0.214
5	H	0.024
6	H	0.038
7	H	0.024
8	H	0.038

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	2.272	2.272
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.648	1.314	0.000
y	1.314	-25.646	0.000
z	0.000	0.000	-22.069

Traceless
	x	y	z
x	2.209	1.314	0.000
y	1.314	-3.788	0.000
z	0.000	0.000	1.579

Polar
3z²-r²	3.157
x²-y²	3.998
xy	1.314
xz	0.000
yz	0.000

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

	x	y	z
x	3.651	0.097	0.000
y	0.097	3.877	0.000
z	0.000	0.000	3.705

<r²> (average value of r²) Å²

<r²>	80.956
(<r²>)^1/2	8.998

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

using model chemistry: PBEPBEultrafine/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/cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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