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 PBEPBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-278.095219
Energy at 298.15K
HF Energy	-278.095219
Nuclear repulsion energy	124.786778

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 PBEPBE/6-311+G(3df,2p)

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	2968	2943	0.00	250.01	0.06	0.11
2	A_g	1457	1446	0.00	8.26	0.74	0.85
3	A_g	1382	1370	0.00	2.28	0.45	0.62
4	A_g	1053	1044	0.00	5.17	0.33	0.50
5	A_g	1019	1011	0.00	10.21	0.47	0.64
6	A_g	442	439	0.00	2.75	0.38	0.55
7	A_u	3038	3013	41.98	0.00	0.00	0.00
8	A_u	1185	1176	2.94	0.00	0.00	0.00
9	A_u	787	781	0.15	0.00	0.00	0.00
10	A_u	103	102	11.70	0.00	0.00	0.00
11	B_g	3010	2986	0.00	120.79	0.75	0.86
12	B_g	1252	1242	0.00	7.34	0.75	0.86
13	B_g	1131	1122	0.00	1.55	0.75	0.86
14	B_u	2974	2950	58.43	0.00	0.00	0.00
15	B_u	1468	1456	4.17	0.00	0.00	0.00
16	B_u	1306	1295	4.16	0.00	0.00	0.00
17	B_u	1030	1022	204.53	0.00	0.00	0.00
18	B_u	267	264	17.71	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12935.6 cm^-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 12829.5 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 PBEPBE/6-311+G(3df,2p)

A	B	C
1.05837	0.12720	0.11876

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

Geometric Data calculated at PBEPBE/6-311+G(3df,2p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.630	0.000
C2	-0.426	-0.630	0.000
F3	-0.426	1.738	0.000
F4	0.426	-1.738	0.000
H5	1.059	0.678	0.899
H6	1.059	0.678	-0.899
H7	-1.059	-0.678	0.899
H8	-1.059	-0.678	-0.899

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5211	1.3983	2.3679	1.1002	1.1002	2.1738	2.1738
C2	1.5211		2.3679	1.3983	2.1738	2.1738	1.1002	1.1002
F3	1.3983	2.3679		3.5792	2.0344	2.0344	2.6543	2.6543
F4	2.3679	1.3983	3.5792		2.6543	2.6543	2.0344	2.0344
H5	1.1002	2.1738	2.0344	2.6543		1.7970	2.5156	3.0916
H6	1.1002	2.1738	2.0344	2.6543	1.7970		3.0916	2.5156
H7	2.1738	1.1002	2.6543	2.0344	2.5156	3.0916		1.7970
H8	2.1738	1.1002	2.6543	2.0344	3.0916	2.5156	1.7970

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	108.335	C1	C2	H7	111.024
C1	C2	H8	111.024	C2	C1	F3	108.335
C2	C1	H5	111.024	C2	C1	H6	111.024
F3	C1	H5	108.439	F3	C1	H6	108.439
F4	C2	H7	108.439	F4	C2	H8	108.439
H5	C1	H6	109.500	H7	C2	H8	109.500

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.155
2	C	0.155
3	F	-0.408
4	F	-0.408
5	H	0.126
6	H	0.126
7	H	0.126
8	H	0.126

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	-22.529	3.089	0.000
y	3.089	-29.473	0.000
z	0.000	0.000	-21.895

Traceless
	x	y	z
x	3.155	3.089	0.000
y	3.089	-7.262	0.000
z	0.000	0.000	4.107

Polar
3z²-r²	8.213
x²-y²	6.945
xy	3.089
xz	0.000
yz	0.000

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

	x	y	z
x	4.549	-0.074	0.000
y	-0.074	4.839	0.000
z	0.000	0.000	4.127

<r²> (average value of r²) Å²

<r²>	89.532
(<r²>)^1/2	9.462

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBEPBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-278.097383
Energy at 298.15K
HF Energy	-278.097383
Nuclear repulsion energy	126.763463

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 PBEPBE/6-311+G(3df,2p)

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	3005	2981	11.98	97.58	0.73	0.85
2	A	2962	2937	39.09	237.60	0.01	0.02
3	A	1428	1416	0.95	1.54	0.69	0.82
4	A	1371	1360	9.22	1.97	0.36	0.53
5	A	1255	1245	2.18	9.43	0.66	0.79
6	A	1086	1077	0.48	1.00	0.04	0.07
7	A	1070	1061	90.61	3.39	0.51	0.68
8	A	842	835	21.81	5.27	0.20	0.33
9	A	314	311	0.53	0.51	0.29	0.45
10	A	147	146	3.37	0.17	0.75	0.86
11	B	3019	2995	32.01	12.14	0.75	0.86
12	B	2951	2927	7.63	37.59	0.75	0.86
13	B	1428	1416	10.38	7.74	0.75	0.86
14	B	1340	1329	4.80	0.02	0.75	0.86
15	B	1213	1203	5.11	2.35	0.75	0.86
16	B	1041	1032	57.79	3.79	0.75	0.86
17	B	868	861	44.11	2.76	0.75	0.86
18	B	479	475	14.49	0.52	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12909.2 cm^-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 12803.3 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 PBEPBE/6-311+G(3df,2p)

A	B	C
0.57750	0.16299	0.14314

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

Geometric Data calculated at PBEPBE/6-311+G(3df,2p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.703	0.509
C2	-0.268	-0.703	0.509
F3	-0.268	1.446	-0.545
F4	0.268	-1.446	-0.545
H5	-0.008	1.202	1.453
H6	1.364	0.704	0.400
H7	0.008	-1.202	1.453
H8	-1.364	-0.704	0.400

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5055	1.3970	2.3941	1.1028	1.1009	2.1422	2.1579
C2	1.5055		2.3941	1.3970	2.1422	2.1579	1.1028	1.1009
F3	1.3970	2.3941		2.9411	2.0302	2.0266	3.3290	2.5918
F4	2.3941	1.3970	2.9411		3.3290	2.5918	2.0302	2.0266
H5	1.1028	2.1422	2.0302	3.3290		1.7998	2.4041	2.5652
H6	1.1009	2.1579	2.0266	2.5918	1.7998		2.5652	3.0697
H7	2.1422	1.1028	3.3290	2.0302	2.4041	2.5652		1.7998
H8	2.1579	1.1009	2.5918	2.0266	2.5652	3.0697	1.7998

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	111.086	C1	C2	H7	109.459
C1	C2	H8	110.821	C2	C1	F3	111.086
C2	C1	H5	109.459	C2	C1	H6	110.821
F3	C1	H5	108.031	F3	C1	H6	107.861
F4	C2	H7	108.031	F4	C2	H8	107.861
H5	C1	H6	109.519	H7	C2	H8	109.519

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.160
2	C	0.160
3	F	-0.413
4	F	-0.413
5	H	0.124
6	H	0.129
7	H	0.124
8	H	0.129

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	2.641	2.641
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.104	1.706	0.000
y	1.706	-26.566	0.000
z	0.000	0.000	-22.784

Traceless
	x	y	z
x	2.571	1.706	0.000
y	1.706	-4.122	0.000
z	0.000	0.000	1.550

Polar
3z²-r²	3.100
x²-y²	4.462
xy	1.706
xz	0.000
yz	0.000

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

	x	y	z
x	4.320	0.047	0.000
y	0.047	4.813	0.000
z	0.000	0.000	4.540

<r²> (average value of r²) Å²

<r²>	81.214
(<r²>)^1/2	9.012

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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: PBEPBE/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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