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 B3LYPultrafine/daug-cc-pVTZ

	hartrees
Energy at 0K	-278.408838
Energy at 298.15K
HF Energy	-278.408838
Nuclear repulsion energy	125.299402

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 B3LYPultrafine/daug-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	3048	3048	0.00	254.01	0.05	0.10
2	A_g	1512	1512	0.00	7.55	0.72	0.84
3	A_g	1438	1438	0.00	1.89	0.47	0.64
4	A_g	1076	1076	0.00	6.35	0.31	0.48
5	A_g	1045	1045	0.00	10.13	0.45	0.62
6	A_g	454	454	0.00	2.70	0.34	0.51
7	A_u	3116	3116	40.71	0.00	0.00	0.00
8	A_u	1228	1228	4.41	0.00	0.00	0.00
9	A_u	815	815	0.02	0.00	0.00	0.00
10	A_u	111	111	13.21	0.00	0.00	0.00
11	B_g	3089	3089	0.00	110.28	0.75	0.86
12	B_g	1299	1299	0.00	6.63	0.75	0.86
13	B_g	1170	1170	0.00	1.30	0.75	0.86
14	B_u	3055	3055	54.94	0.00	0.00	0.00
15	B_u	1523	1523	4.10	0.00	0.00	0.00
16	B_u	1359	1359	6.34	0.00	0.00	0.00
17	B_u	1051	1051	221.39	0.00	0.00	0.00
18	B_u	281	281	19.54	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13336.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13336.0 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 B3LYPultrafine/daug-cc-pVTZ

A	B	C
1.06772	0.12815	0.11962

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

Geometric Data calculated at B3LYPultrafine/daug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.627	0.000
C2	-0.426	-0.627	0.000
F3	-0.426	1.732	0.000
F4	0.426	-1.732	0.000
H5	1.052	0.677	0.891
H6	1.052	0.677	-0.891
H7	-1.052	-0.677	0.891
H8	-1.052	-0.677	-0.891

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5166	1.3945	2.3590	1.0902	1.0902	2.1633	2.1633
C2	1.5166		2.3590	1.3945	2.1633	2.1633	1.0902	1.0902
F3	1.3945	2.3590		3.5664	2.0222	2.0222	2.6436	2.6436
F4	2.3590	1.3945	3.5664		2.6436	2.6436	2.0222	2.0222
H5	1.0902	2.1633	2.0222	2.6436		1.7825	2.5019	3.0719
H6	1.0902	2.1633	2.0222	2.6436	1.7825		3.0719	2.5019
H7	2.1633	1.0902	2.6436	2.0222	2.5019	3.0719		1.7825
H8	2.1633	1.0902	2.6436	2.0222	3.0719	2.5019	1.7825

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	108.190	C1	C2	H7	111.115
C1	C2	H8	111.115	C2	C1	F3	108.190
C2	C1	H5	111.115	C2	C1	H6	111.115
F3	C1	H5	108.327	F3	C1	H6	108.327
F4	C2	H7	108.327	F4	C2	H8	108.327
H5	C1	H6	109.671	H7	C2	H8	109.671

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.199
2	C	0.199
3	F	-0.859
4	F	-0.859
5	H	0.330
6	H	0.330
7	H	0.330
8	H	0.330

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	-22.427	3.253	0.000
y	3.253	-29.742	0.000
z	0.000	0.000	-21.756

Traceless
	x	y	z
x	3.322	3.253	0.000
y	3.253	-7.651	0.000
z	0.000	0.000	4.329

Polar
3z²-r²	8.657
x²-y²	7.315
xy	3.253
xz	0.000
yz	0.000

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

	x	y	z
x	4.476	-0.060	0.000
y	-0.060	4.725	0.000
z	0.000	0.000	4.099

<r²> (average value of r²) Å²

<r²>	88.963
(<r²>)^1/2	9.432

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/daug-cc-pVTZ

	hartrees
Energy at 0K	-278.410462
Energy at 298.15K
HF Energy	-278.410462
Nuclear repulsion energy	127.306161

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 B3LYPultrafine/daug-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	3083	3083	11.71	89.69	0.73	0.84
2	A	3041	3041	38.69	237.45	0.01	0.03
3	A	1486	1486	0.80	1.50	0.67	0.80
4	A	1429	1429	9.07	1.25	0.28	0.44
5	A	1300	1300	3.05	8.24	0.65	0.79
6	A	1123	1123	1.87	1.35	0.02	0.03
7	A	1096	1096	93.06	3.33	0.62	0.77
8	A	864	864	25.41	6.30	0.15	0.25
9	A	324	324	0.46	0.46	0.28	0.44
10	A	149	149	3.82	0.13	0.75	0.86
11	B	3097	3097	31.97	10.64	0.75	0.86
12	B	3031	3031	7.35	34.69	0.75	0.86
13	B	1486	1486	9.45	6.68	0.75	0.86
14	B	1399	1399	6.98	0.02	0.75	0.86
15	B	1257	1257	6.42	1.99	0.75	0.86
16	B	1074	1074	54.31	3.62	0.75	0.86
17	B	899	899	50.68	2.74	0.75	0.86
18	B	497	497	16.63	0.49	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13316.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13316.3 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 B3LYPultrafine/daug-cc-pVTZ

A	B	C
0.58100	0.16451	0.14442

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

Geometric Data calculated at B3LYPultrafine/daug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.702	0.509
C2	-0.268	-0.702	0.509
F3	-0.268	1.438	-0.544
F4	0.268	-1.438	-0.544
H5	-0.007	1.201	1.442
H6	1.354	0.703	0.398
H7	0.007	-1.201	1.442
H8	-1.354	-0.703	0.398

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5032	1.3925	2.3851	1.0927	1.0909	2.1349	2.1491
C2	1.5032		2.3851	1.3925	2.1349	2.1491	1.0927	1.0909
F3	1.3925	2.3851		2.9258	2.0168	2.0147	3.3138	2.5789
F4	2.3851	1.3925	2.9258		3.3138	2.5789	2.0168	2.0147
H5	1.0927	2.1349	2.0168	3.3138		1.7854	2.4012	2.5548
H6	1.0909	2.1491	2.0147	2.5789	1.7854		2.5548	3.0510
H7	2.1349	1.0927	3.3138	2.0168	2.4012	2.5548		1.7854
H8	2.1491	1.0909	2.5789	2.0147	2.5548	3.0510	1.7854

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	110.852	C1	C2	H7	109.639
C1	C2	H8	110.884	C2	C1	F3	110.852
C2	C1	H5	109.639	C2	C1	H6	110.884
F3	C1	H5	107.878	F3	C1	H6	107.824
F4	C2	H7	107.878	F4	C2	H8	107.824
H5	C1	H6	109.696	H7	C2	H8	109.696

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.160
2	C	0.160
3	F	-0.820
4	F	-0.820
5	H	0.435
6	H	0.225
7	H	0.435
8	H	0.225

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	2.763	2.763
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.992	1.783	0.000
y	1.783	-26.641	0.000
z	0.000	0.000	-22.720

Traceless
	x	y	z
x	2.688	1.783	0.000
y	1.783	-4.285	0.000
z	0.000	0.000	1.597

Polar
3z²-r²	3.194
x²-y²	4.649
xy	1.783
xz	0.000
yz	0.000

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

	x	y	z
x	4.262	0.039	0.000
y	0.039	4.676	0.000
z	0.000	0.000	4.458

<r²> (average value of r²) Å²

<r²>	80.604
(<r²>)^1/2	8.978

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

using model chemistry: B3LYPultrafine/daug-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: B3LYPultrafine/daug-cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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