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 B2PLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-278.093125
Energy at 298.15K
HF Energy	-277.847262
Nuclear repulsion energy	126.104586

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 B2PLYP/6-31G(2df,p)

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	3074	2935	0.00	181.97	0.09	0.16
2	A_g	1539	1469	0.00	17.25	0.72	0.84
3	A_g	1475	1409	0.00	2.39	0.66	0.79
4	A_g	1107	1058	0.00	8.64	0.69	0.82
5	A_g	1094	1045	0.00	6.55	0.18	0.30
6	A_g	465	444	0.00	2.51	0.46	0.63
7	A_u	3145	3004	61.01	0.00	0.00	0.00
8	A_u	1252	1195	3.82	0.00	0.00	0.00
9	A_u	818	782	0.06	0.00	0.00	0.00
10	A_u	128	122	10.40	0.00	0.00	0.00
11	B_g	3119	2979	0.00	111.13	0.75	0.86
12	B_g	1312	1253	0.00	14.93	0.75	0.86
13	B_g	1202	1148	0.00	3.74	0.75	0.86
14	B_u	3079	2941	59.98	0.00	0.08	0.16
15	B_u	1550	1480	2.15	0.00	0.00	0.00
16	B_u	1384	1322	14.31	0.00	0.00	0.00
17	B_u	1117	1067	175.95	0.00	0.00	0.00
18	B_u	272	260	15.41	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13566.2 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 12955.7 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 B2PLYP/6-31G(2df,p)

A	B	C
1.07236	0.13011	0.12137

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

Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.631	0.000
C2	-0.422	-0.631	0.000
F3	-0.422	1.717	0.000
F4	0.422	-1.717	0.000
H5	1.057	0.665	0.890
H6	1.057	0.665	-0.890
H7	-1.057	-0.665	0.890
H8	-1.057	-0.665	-0.890

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5179	1.3762	2.3475	1.0934	1.0934	2.1580	2.1580
C2	1.5179		2.3475	1.3762	2.1580	2.1580	1.0934	1.0934
F3	1.3762	2.3475		3.5363	2.0217	2.0217	2.6203	2.6203
F4	2.3475	1.3762	3.5363		2.6203	2.6203	2.0217	2.0217
H5	1.0934	2.1580	2.0217	2.6203		1.7795	2.4968	3.0661
H6	1.0934	2.1580	2.0217	2.6203	1.7795		3.0661	2.4968
H7	2.1580	1.0934	2.6203	2.0217	2.4968	3.0661		1.7795
H8	2.1580	1.0934	2.6203	2.0217	3.0661	2.4968	1.7795

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	108.322	C1	C2	H7	110.413
C1	C2	H8	110.413	C2	C1	F3	108.322
C2	C1	H5	110.413	C2	C1	H6	110.413
F3	C1	H5	109.368	F3	C1	H6	109.368
F4	C2	H7	109.368	F4	C2	H8	109.368
H5	C1	H6	108.937	H7	C2	H8	108.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.071
2	C	-0.071
3	F	-0.178
4	F	-0.178
5	H	0.125
6	H	0.125
7	H	0.125
8	H	0.125

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	-21.794	2.578	0.000
y	2.578	-27.994	0.000
z	0.000	0.000	-21.295

Traceless
	x	y	z
x	2.851	2.578	0.000
y	2.578	-6.449	0.000
z	0.000	0.000	3.599

Polar
3z²-r²	7.198
x²-y²	6.200
xy	2.578
xz	0.000
yz	0.000

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

	x	y	z
x	3.730	0.011	0.000
y	0.011	3.767	0.000
z	0.000	0.000	3.567

<r²> (average value of r²) Å²

<r²>	87.387
(<r²>)^1/2	9.348

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-278.094103
Energy at 298.15K
HF Energy	-277.847908
Nuclear repulsion energy	128.457997

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 B2PLYP/6-31G(2df,p)

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	3114	2974	20.92	85.92	0.75	0.86
2	A	3067	2929	34.80	161.02	0.03	0.06
3	A	1520	1451	0.39	2.17	0.63	0.77
4	A	1462	1396	14.64	3.50	0.62	0.77
5	A	1319	1260	1.71	16.38	0.71	0.83
6	A	1158	1105	27.37	1.70	0.14	0.24
7	A	1141	1089	54.41	3.58	0.75	0.85
8	A	892	851	18.35	6.37	0.23	0.37
9	A	321	307	0.32	0.20	0.32	0.48
10	A	145	138	2.75	0.04	0.75	0.86
11	B	3127	2986	46.50	13.55	0.75	0.86
12	B	3058	2920	14.59	34.06	0.75	0.86
13	B	1515	1447	6.72	12.21	0.75	0.86
14	B	1432	1368	10.28	1.12	0.75	0.86
15	B	1281	1224	5.52	4.57	0.75	0.86
16	B	1120	1069	38.45	2.79	0.75	0.86
17	B	922	880	32.96	3.16	0.75	0.86
18	B	498	476	13.39	0.43	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13545.5 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 12936.0 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 B2PLYP/6-31G(2df,p)

A	B	C
0.57275	0.17185	0.14894

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

Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.260	0.708	0.516
C2	-0.260	-0.708	0.516
F3	-0.260	1.398	-0.553
F4	0.260	-1.398	-0.553
H5	-0.034	1.209	1.444
H6	1.351	0.706	0.438
H7	0.034	-1.209	1.444
H8	-1.351	-0.706	0.438

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5073	1.3747	2.3616	1.0953	1.0941	2.1416	2.1442
C2	1.5073		2.3616	1.3747	2.1416	2.1442	1.0953	1.0941
F3	1.3747	2.3616		2.8440	2.0191	2.0138	3.2978	2.5694
F4	2.3616	1.3747	2.8440		3.2978	2.5694	2.0191	2.0138
H5	1.0953	2.1416	2.0191	3.2978		1.7843	2.4196	2.5326
H6	1.0941	2.1442	2.0138	2.5694	1.7843		2.5326	3.0485
H7	2.1416	1.0953	3.2978	2.0191	2.4196	2.5326		1.7843
H8	2.1442	1.0941	2.5694	2.0138	2.5326	3.0485	1.7843

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	109.972	C1	C2	H7	109.738
C1	C2	H8	110.014	C2	C1	F3	109.972
C2	C1	H5	109.738	C2	C1	H6	110.014
F3	C1	H5	109.133	F3	C1	H6	108.784
F4	C2	H7	109.133	F4	C2	H8	108.784
H5	C1	H6	109.176	H7	C2	H8	109.176

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	-0.057
3	F	-0.180
4	F	-0.180
5	H	0.112
6	H	0.126
7	H	0.112
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	2.391	2.391
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.451	1.364	0.000
y	1.364	-25.297	0.000
z	0.000	0.000	-22.028

Traceless
	x	y	z
x	2.211	1.364	0.000
y	1.364	-3.558	0.000
z	0.000	0.000	1.346

Polar
3z²-r²	2.693
x²-y²	3.846
xy	1.364
xz	0.000
yz	0.000

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

	x	y	z
x	3.632	0.037	0.000
y	0.037	3.823	0.000
z	0.000	0.000	3.715

<r²> (average value of r²) Å²

<r²>	78.371
(<r²>)^1/2	8.853

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

using model chemistry: B2PLYP/6-31G(2df,p)

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: B2PLYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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