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)

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Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-278.257501
Energy at 298.15K
HF Energy	-278.257501
Nuclear repulsion energy	124.542439

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 B97D3/TZVP

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	2996	2953	0.00	252.16	0.07	0.14
2	A_g	1484	1463	0.00	15.03	0.73	0.85
3	A_g	1423	1402	0.00	4.12	0.64	0.78
4	A_g	1048	1033	0.00	5.59	0.34	0.51
5	A_g	1005	990	0.00	9.91	0.63	0.77
6	A_g	444	438	0.00	3.70	0.49	0.66
7	A_u	3069	3025	62.01	0.00	0.00	0.00
8	A_u	1212	1195	2.89	0.00	0.00	0.00
9	A_u	810	798	0.01	0.00	0.00	0.00
10	A_u	117	115	13.55	0.00	0.00	0.00
11	B_g	3041	2998	0.00	134.36	0.75	0.86
12	B_g	1276	1257	0.00	16.47	0.75	0.86
13	B_g	1153	1136	0.00	4.22	0.75	0.86
14	B_u	3003	2960	70.50	0.00	0.00	0.00
15	B_u	1495	1473	2.38	0.00	0.00	0.00
16	B_u	1346	1327	9.50	0.00	0.00	0.00
17	B_u	1012	997	217.06	0.00	0.00	0.00
18	B_u	278	274	20.16	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13105.2 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 12916.5 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 B97D3/TZVP

A	B	C
1.05887	0.12643	0.11807

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.427	0.631	0.000
C2	-0.427	-0.631	0.000
F3	-0.427	1.744	0.000
F4	0.427	-1.744	0.000
H5	1.056	0.678	0.897
H6	1.056	0.678	-0.897
H7	-1.056	-0.678	0.897
H8	-1.056	-0.678	-0.897

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5242	1.4033	2.3748	1.0963	1.0963	2.1724	2.1724
C2	1.5242		2.3748	1.4033	2.1724	2.1724	1.0963	1.0963
F3	1.4033	2.3748		3.5908	2.0350	2.0350	2.6581	2.6581
F4	2.3748	1.4033	3.5908		2.6581	2.6581	2.0350	2.0350
H5	1.0963	2.1724	2.0350	2.6581		1.7934	2.5106	3.0854
H6	1.0963	2.1724	2.0350	2.6581	1.7934		3.0854	2.5106
H7	2.1724	1.0963	2.6581	2.0350	2.5106	3.0854		1.7934
H8	2.1724	1.0963	2.6581	2.0350	3.0854	2.5106	1.7934

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	108.356	C1	C2	H7	110.940
C1	C2	H8	110.940	C2	C1	F3	108.356
C2	C1	H5	110.940	C2	C1	H6	110.940
F3	C1	H5	108.384	F3	C1	H6	108.384
F4	C2	H7	108.384	F4	C2	H8	108.384
H5	C1	H6	109.755	H7	C2	H8	109.755

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.013
2	C	0.013
3	F	-0.233
4	F	-0.233
5	H	0.110
6	H	0.110
7	H	0.110
8	H	0.110

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	-22.190	3.140	0.000
y	3.140	-29.616	0.000
z	0.000	0.000	-21.622

Traceless
	x	y	z
x	3.430	3.140	0.000
y	3.140	-7.710	0.000
z	0.000	0.000	4.281

Polar
3z²-r²	8.561
x²-y²	7.427
xy	3.140
xz	0.000
yz	0.000

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

	x	y	z
x	4.003	-0.023	0.000
y	-0.023	4.147	0.000
z	0.000	0.000	3.742

<r²> (average value of r²) Å²

<r²>	89.800
(<r²>)^1/2	9.476

Conformer 2 (C2 gauche)

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Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-278.258973
Energy at 298.15K
HF Energy	-278.258973
Nuclear repulsion energy	126.498670

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 B97D3/TZVP

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	3031	2987	15.43	113.81	0.70	0.82
2	A	2985	2942	48.11	226.12	0.01	0.03
3	A	1457	1436	0.02	1.96	0.58	0.73
4	A	1409	1389	13.46	4.87	0.60	0.75
5	A	1280	1261	1.17	18.61	0.72	0.84
6	A	1102	1087	0.76	0.88	0.07	0.13
7	A	1059	1044	89.62	3.67	0.70	0.83
8	A	840	828	31.43	4.90	0.27	0.42
9	A	321	316	0.31	0.70	0.36	0.53
10	A	154	152	3.84	0.15	0.67	0.80
11	B	3046	3002	48.32	11.39	0.75	0.86
12	B	2973	2930	10.86	44.23	0.75	0.86
13	B	1455	1434	8.58	11.98	0.75	0.86
14	B	1381	1361	10.05	1.35	0.75	0.86
15	B	1235	1217	3.22	4.95	0.75	0.86
16	B	1041	1026	49.50	3.23	0.75	0.86
17	B	875	863	56.19	4.31	0.75	0.86
18	B	490	483	16.18	0.81	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13066.2 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 12878.0 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 B97D3/TZVP

A	B	C
0.57803	0.16154	0.14199

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.705	0.509
C2	-0.268	-0.705	0.509
F3	-0.268	1.454	-0.546
F4	0.268	-1.454	-0.546
H5	-0.013	1.196	1.452
H6	1.360	0.705	0.405
H7	0.013	-1.196	1.452
H8	-1.360	-0.705	0.405

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5090	1.4002	2.4032	1.0996	1.0971	2.1379	2.1570
C2	1.5090		2.4032	1.4002	2.1379	2.1570	1.0996	1.0971
F3	1.4002	2.4032		2.9573	2.0303	2.0288	3.3309	2.6001
F4	2.4032	1.4002	2.9573		3.3309	2.6001	2.0303	2.0288
H5	1.0996	2.1379	2.0303	3.3309		1.7950	2.3929	2.5552
H6	1.0971	2.1570	2.0288	2.6001	1.7950		2.5552	3.0647
H7	2.1379	1.0996	3.3309	2.0303	2.3929	2.5552		1.7950
H8	2.1570	1.0971	2.6001	2.0288	2.5552	3.0647	1.7950

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	111.337	C1	C2	H7	109.072
C1	C2	H8	110.722	C2	C1	F3	111.337
C2	C1	H5	109.072	C2	C1	H6	110.722
F3	C1	H5	108.016	F3	C1	H6	108.043
F4	C2	H7	108.016	F4	C2	H8	108.043
H5	C1	H6	109.597	H7	C2	H8	109.597

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.020
2	C	0.020
3	F	-0.227
4	F	-0.227
5	H	0.094
6	H	0.113
7	H	0.094
8	H	0.113

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	2.771	2.771
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.808	1.728	0.000
y	1.728	-26.586	0.000
z	0.000	0.000	-22.476

Traceless
	x	y	z
x	2.723	1.728	0.000
y	1.728	-4.444	0.000
z	0.000	0.000	1.721

Polar
3z²-r²	3.442
x²-y²	4.778
xy	1.728
xz	0.000
yz	0.000

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

	x	y	z
x	3.873	0.038	0.000
y	0.038	4.165	0.000
z	0.000	0.000	4.016

<r²> (average value of r²) Å²

<r²>	81.514
(<r²>)^1/2	9.029

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

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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