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-pVTZ

	hartrees
Energy at 0K	-278.096189
Energy at 298.15K
HF Energy	-278.096189
Nuclear repulsion energy	124.832420

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-pVTZ

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	2965	2945	0.00	255.74	0.06	0.12
2	A_g	1458	1448	0.00	14.10	0.69	0.82
3	A_g	1389	1380	0.00	3.09	0.45	0.62
4	A_g	1055	1047	0.00	5.39	0.34	0.51
5	A_g	1027	1020	0.00	8.06	0.65	0.79
6	A_g	444	441	0.00	2.99	0.49	0.66
7	A_u	3034	3013	53.80	0.00	0.00	0.00
8	A_u	1185	1177	2.50	0.00	0.00	0.00
9	A_u	788	782	0.03	0.00	0.00	0.00
10	A_u	106	105	10.84	0.00	0.00	0.00
11	B_g	3007	2986	0.00	134.00	0.75	0.86
12	B_g	1255	1246	0.00	10.63	0.75	0.86
13	B_g	1134	1126	0.00	3.23	0.75	0.86
14	B_u	2973	2952	63.49	0.00	0.00	0.00
15	B_u	1470	1460	2.20	0.00	0.00	0.00
16	B_u	1310	1301	4.84	0.00	0.00	0.00
17	B_u	1041	1034	188.52	0.00	0.00	0.00
18	B_u	265	263	16.49	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12952.1 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 12862.8 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-pVTZ

A	B	C
1.05970	0.12728	0.11884

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

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	1.061	0.672	0.898
H6	1.061	0.672	-0.898
H7	-1.061	-0.672	0.898
H8	-1.061	-0.672	-0.898

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5202	1.3975	2.3673	1.1006	1.1006	2.1701	2.1701
C2	1.5202		2.3673	1.3975	2.1701	2.1701	1.1006	1.1006
F3	1.3975	2.3673		3.5783	2.0378	2.0378	2.6485	2.6485
F4	2.3673	1.3975	3.5783		2.6485	2.6485	2.0378	2.0378
H5	1.1006	2.1701	2.0378	2.6485		1.7960	2.5110	3.0872
H6	1.1006	2.1701	2.0378	2.6485	1.7960		3.0872	2.5110
H7	2.1701	1.1006	2.6485	2.0378	2.5110	3.0872		1.7960
H8	2.1701	1.1006	2.6485	2.0378	3.0872	2.5110	1.7960

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	108.387	C1	C2	H7	110.782
C1	C2	H8	110.782	C2	C1	F3	108.387
C2	C1	H5	110.782	C2	C1	H6	110.782
F3	C1	H5	108.739	F3	C1	H6	108.739
F4	C2	H7	108.739	F4	C2	H8	108.739
H5	C1	H6	109.357	H7	C2	H8	109.357

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.088
2	C	0.088
3	F	-0.214
4	F	-0.214
5	H	0.063
6	H	0.063
7	H	0.063
8	H	0.063

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	-22.210	2.622	0.000
y	2.622	-28.696	0.000
z	0.000	0.000	-21.767

Traceless
	x	y	z
x	3.021	2.622	0.000
y	2.622	-6.707	0.000
z	0.000	0.000	3.686

Polar
3z²-r²	7.372
x²-y²	6.486
xy	2.622
xz	0.000
yz	0.000

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

	x	y	z
x	4.192	0.030	0.000
y	0.030	4.315	0.000
z	0.000	0.000	3.858

<r²> (average value of r²) Å²

<r²>	89.211
(<r²>)^1/2	9.445

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-278.098138
Energy at 298.15K
HF Energy	-278.098138
Nuclear repulsion energy	126.821468

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-pVTZ

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	3001	2981	15.92	106.79	0.73	0.85
2	A	2958	2938	40.89	230.21	0.02	0.03
3	A	1432	1422	0.29	1.78	0.56	0.72
4	A	1378	1369	10.68	3.60	0.44	0.61
5	A	1258	1249	1.55	13.63	0.69	0.82
6	A	1089	1081	1.61	0.80	0.10	0.18
7	A	1077	1069	84.25	2.91	0.75	0.85
8	A	845	840	21.35	4.65	0.27	0.42
9	A	314	312	0.40	0.49	0.44	0.61
10	A	146	145	3.07	0.11	0.75	0.85
11	B	3016	2995	40.26	12.48	0.75	0.86
12	B	2948	2927	9.72	41.27	0.75	0.86
13	B	1429	1419	8.70	10.98	0.75	0.86
14	B	1350	1341	5.78	0.39	0.75	0.86
15	B	1215	1207	5.00	3.57	0.75	0.86
16	B	1050	1042	50.57	3.24	0.75	0.86
17	B	875	869	40.11	3.09	0.75	0.86
18	B	478	475	13.87	0.65	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12929.5 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 12840.3 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.57752	0.16323	0.14334

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.703	0.508
C2	-0.268	-0.703	0.508
F3	-0.268	1.445	-0.545
F4	0.268	-1.445	-0.545
H5	-0.005	1.199	1.456
H6	1.364	0.698	0.402
H7	0.005	-1.199	1.456
H8	-1.364	-0.698	0.402

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5056	1.3958	2.3927	1.1034	1.1013	2.1413	2.1542
C2	1.5056		2.3927	1.3958	2.1413	2.1542	1.1034	1.1013
F3	1.3958	2.3927		2.9389	2.0335	2.0299	3.3268	2.5863
F4	2.3927	1.3958	2.9389		3.3268	2.5863	2.0335	2.0299
H5	1.1034	2.1413	2.0335	3.3268		1.7991	2.3974	2.5606
H6	1.1013	2.1542	2.0299	2.5863	1.7991		2.5606	3.0650
H7	2.1413	1.1034	3.3268	2.0335	2.3974	2.5606		1.7991
H8	2.1542	1.1013	2.5863	2.0299	2.5606	3.0650	1.7991

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	111.055	C1	C2	H7	109.343
C1	C2	H8	110.484	C2	C1	F3	111.055
C2	C1	H5	109.343	C2	C1	H6	110.484
F3	C1	H5	108.348	F3	C1	H6	108.188
F4	C2	H7	108.348	F4	C2	H8	108.188
H5	C1	H6	109.375	H7	C2	H8	109.375

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.103
2	C	0.103
3	F	-0.211
4	F	-0.211
5	H	0.046
6	H	0.062
7	H	0.046
8	H	0.062

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	2.429	2.429
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.902	1.475	0.000
y	1.475	-26.082	0.000
z	0.000	0.000	-22.430

Traceless
	x	y	z
x	2.354	1.475	0.000
y	1.475	-3.916	0.000
z	0.000	0.000	1.562

Polar
3z²-r²	3.125
x²-y²	4.180
xy	1.475
xz	0.000
yz	0.000

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

	x	y	z
x	4.016	0.091	0.000
y	0.091	4.368	0.000
z	0.000	0.000	4.136

<r²> (average value of r²) Å²

<r²>	80.917
(<r²>)^1/2	8.995

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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