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 B3LYP/daug-cc-pVDZ

	hartrees
Energy at 0K	-278.330183
Energy at 298.15K
HF Energy	-278.330183
Nuclear repulsion energy	124.673065

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 B3LYP/daug-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	3061	3061	0.00	256.74	0.05	0.10
2	A_g	1486	1486	0.00	7.34	0.73	0.85
3	A_g	1415	1415	0.00	2.41	0.51	0.67
4	A_g	1084	1084	0.00	6.66	0.35	0.52
5	A_g	1028	1028	0.00	10.76	0.41	0.58
6	A_g	450	450	0.00	2.80	0.34	0.51
7	A_u	3137	3137	39.45	0.00	0.00	0.00
8	A_u	1211	1211	3.99	0.00	0.00	0.00
9	A_u	805	805	0.04	0.00	0.00	0.00
10	A_u	111	111	13.62	0.00	0.00	0.00
11	B_g	3113	3113	0.00	112.36	0.75	0.86
12	B_g	1280	1280	0.00	6.89	0.75	0.86
13	B_g	1154	1154	0.00	1.41	0.75	0.86
14	B_u	3067	3067	54.35	0.00	0.00	0.00
15	B_u	1493	1493	4.18	0.00	0.00	0.00
16	B_u	1327	1327	5.08	0.00	0.00	0.00
17	B_u	1035	1035	222.29	0.00	0.00	0.00
18	B_u	281	281	20.09	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13268.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13268.6 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 B3LYP/daug-cc-pVDZ

A	B	C
1.05327	0.12719	0.11870

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

Geometric Data calculated at B3LYP/daug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.429	0.627	0.000
C2	-0.429	-0.627	0.000
F3	-0.429	1.738	0.000
F4	0.429	-1.738	0.000
H5	1.056	0.682	0.899
H6	1.056	0.682	-0.899
H7	-1.056	-0.682	0.899
H8	-1.056	-0.682	-0.899

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5196	1.4044	2.3650	1.0976	1.0976	2.1746	2.1746
C2	1.5196		2.3650	1.4044	2.1746	2.1746	1.0976	1.0976
F3	1.4044	2.3650		3.5807	2.0324	2.0324	2.6569	2.6569
F4	2.3650	1.4044	3.5807		2.6569	2.6569	2.0324	2.0324
H5	1.0976	2.1746	2.0324	2.6569		1.7987	2.5146	3.0917
H6	1.0976	2.1746	2.0324	2.6569	1.7987		3.0917	2.5146
H7	2.1746	1.0976	2.6569	2.0324	2.5146	3.0917		1.7987
H8	2.1746	1.0976	2.6569	2.0324	3.0917	2.5146	1.7987

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	107.894	C1	C2	H7	111.360
C1	C2	H8	111.360	C2	C1	F3	107.894
C2	C1	H5	111.360	C2	C1	H6	111.360
F3	C1	H5	108.020	F3	C1	H6	108.020
F4	C2	H7	108.020	F4	C2	H8	108.020
H5	C1	H6	110.045	H7	C2	H8	110.045

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.538
2	C	1.538
3	F	-0.619
4	F	-0.619
5	H	-0.460
6	H	-0.460
7	H	-0.460
8	H	-0.460

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	-22.471	3.301	0.000
y	3.301	-29.960	0.000
z	0.000	0.000	-21.794

Traceless
	x	y	z
x	3.407	3.301	0.000
y	3.301	-7.828	0.000
z	0.000	0.000	4.421

Polar
3z²-r²	8.842
x²-y²	7.490
xy	3.301
xz	0.000
yz	0.000

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

	x	y	z
x	4.527	-0.072	0.000
y	-0.072	4.792	0.000
z	0.000	0.000	4.145

<r²> (average value of r²) Å²

<r²>	89.636
(<r²>)^1/2	9.468

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3LYP/daug-cc-pVDZ

	hartrees
Energy at 0K	-278.331725
Energy at 298.15K
HF Energy	-278.331725
Nuclear repulsion energy	126.690504

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 B3LYP/daug-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	3105	3105	10.85	92.92	0.72	0.84
2	A	3052	3052	39.67	239.11	0.01	0.02
3	A	1458	1458	1.71	1.38	0.71	0.83
4	A	1410	1410	8.94	1.39	0.28	0.44
5	A	1284	1284	3.15	8.65	0.66	0.79
6	A	1113	1113	1.92	1.36	0.15	0.27
7	A	1091	1091	88.83	3.63	0.49	0.66
8	A	860	860	28.68	6.60	0.14	0.25
9	A	320	320	0.48	0.48	0.29	0.45
10	A	147	147	3.85	0.14	0.75	0.86
11	B	3117	3117	30.53	12.09	0.75	0.86
12	B	3043	3043	7.82	34.99	0.75	0.86
13	B	1456	1456	9.54	6.99	0.75	0.86
14	B	1369	1369	6.19	0.01	0.75	0.86
15	B	1238	1238	6.04	2.13	0.75	0.86
16	B	1059	1059	56.21	3.75	0.75	0.86
17	B	884	884	49.69	2.84	0.75	0.86
18	B	490	490	16.73	0.50	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13246.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13246.6 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 B3LYP/daug-cc-pVDZ

A	B	C
0.57377	0.16335	0.14334

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

Geometric Data calculated at B3LYP/daug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.271	0.703	0.513
C2	-0.271	-0.703	0.513
F3	-0.271	1.443	-0.547
F4	0.271	-1.443	-0.547
H5	-0.011	1.208	1.449
H6	1.363	0.707	0.397
H7	0.011	-1.208	1.449
H8	-1.363	-0.707	0.397

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5064	1.4015	2.3934	1.1003	1.0983	2.1438	2.1607
C2	1.5064		2.3934	1.4015	2.1438	2.1607	1.1003	1.0983
F3	1.4015	2.3934		2.9361	2.0267	2.0252	3.3304	2.5897
F4	2.3934	1.4015	2.9361		3.3304	2.5897	2.0267	2.0252
H5	1.1003	2.1438	2.0267	3.3304		1.8009	2.4162	2.5694
H6	1.0983	2.1607	2.0252	2.5897	1.8009		2.5694	3.0704
H7	2.1438	1.1003	3.3304	2.0267	2.4162	2.5694		1.8009
H8	2.1607	1.0983	2.5897	2.0252	2.5694	3.0704	1.8009

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	110.733	C1	C2	H7	109.673
C1	C2	H8	111.140	C2	C1	F3	110.733
C2	C1	H5	109.673	C2	C1	H6	111.140
F3	C1	H5	107.607	F3	C1	H6	107.606
F4	C2	H7	107.607	F4	C2	H8	107.606
H5	C1	H6	109.998	H7	C2	H8	109.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.608
2	C	1.608
3	F	-0.502
4	F	-0.502
5	H	-0.587
6	H	-0.518
7	H	-0.587
8	H	-0.518

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	2.818	2.818
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.029	1.806	0.000
y	1.806	-26.806	0.000
z	0.000	0.000	-22.751

Traceless
	x	y	z
x	2.749	1.806	0.000
y	1.806	-4.416	0.000
z	0.000	0.000	1.667

Polar
3z²-r²	3.334
x²-y²	4.777
xy	1.806
xz	0.000
yz	0.000

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

	x	y	z
x	4.310	0.036	0.000
y	0.036	4.737	0.000
z	0.000	0.000	4.517

<r²> (average value of r²) Å²

<r²>	81.197
(<r²>)^1/2	9.011

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

using model chemistry: B3LYP/daug-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: B3LYP/daug-cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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