CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H anti	¹A_g
1	2	no	C2 gauche	¹A

Conformer 1 (C2H anti)

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Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-61.035359
Energy at 298.15K
HF Energy	-61.035359
Nuclear repulsion energy	73.174329

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 HF/CEP-121G*

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	3256	2941	0.00	218.95	0.09	0.16
2	A_g	1662	1501	0.00	13.20	0.74	0.85
3	A_g	1602	1447	0.00	4.48	0.51	0.67
4	A_g	1179	1065	0.00	13.85	0.75	0.86
5	A_g	1152	1041	0.00	8.00	0.16	0.27
6	A_g	490	443	0.00	2.88	0.44	0.61
7	A_u	3330	3009	94.30	0.00	0.00	0.00
8	A_u	1346	1216	8.90	0.00	0.00	0.00
9	A_u	871	787	0.87	0.00	0.00	0.00
10	A_u	134	121	17.81	0.00	0.14	0.00
11	B_g	3305	2985	0.00	120.08	0.75	0.86
12	B_g	1404	1269	0.00	15.76	0.75	0.86
13	B_g	1283	1159	0.00	3.55	0.75	0.86
14	B_u	3257	2942	90.26	0.00	0.00	0.00
15	B_u	1664	1503	3.94	0.00	0.00	0.00
16	B_u	1481	1338	29.63	0.00	0.00	0.00
17	B_u	1173	1060	308.73	0.00	0.00	0.00
18	B_u	307	277	25.81	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14446.9 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 13051.3 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 HF/CEP-121G*

A	B	C
1.06993	0.13037	0.12152

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.631	0.000
C2	-0.426	-0.631	0.000
F3	-0.426	1.714	0.000
F4	0.426	-1.714	0.000
H5	1.046	0.684	0.886
H6	1.046	0.684	-0.886
H7	-1.046	-0.684	0.886
H8	-1.046	-0.684	-0.886

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5231	1.3771	2.3454	1.0834	1.0834	2.1641	2.1641
C2	1.5231		2.3454	1.3771	2.1641	2.1641	1.0834	1.0834
F3	1.3771	2.3454		3.5320	2.0033	2.0033	2.6309	2.6309
F4	2.3454	1.3771	3.5320		2.6309	2.6309	2.0033	2.0033
H5	1.0834	2.1641	2.0033	2.6309		1.7730	2.5003	3.0651
H6	1.0834	2.1641	2.0033	2.6309	1.7730		3.0651	2.5003
H7	2.1641	1.0834	2.6309	2.0033	2.5003	3.0651		1.7730
H8	2.1641	1.0834	2.6309	2.0033	3.0651	2.5003	1.7730

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	107.832	C1	C2	H7	111.131
C1	C2	H8	111.131	C2	C1	F3	107.832
C2	C1	H5	111.131	C2	C1	H6	111.131
F3	C1	H5	108.418	F3	C1	H6	108.418
F4	C2	H7	108.418	F4	C2	H8	108.418
H5	C1	H6	109.811	H7	C2	H8	109.811

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.057
2	C	0.057
3	F	-0.362
4	F	-0.362
5	H	0.153
6	H	0.153
7	H	0.153
8	H	0.153

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	-21.903	3.467	0.000
y	3.467	-29.976	0.000
z	0.000	0.000	-21.261

Traceless
	x	y	z
x	3.716	3.467	0.000
y	3.467	-8.395	0.000
z	0.000	0.000	4.679

Polar
3z²-r²	9.357
x²-y²	8.074
xy	3.467
xz	0.000
yz	0.000

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

	x	y	z
x	3.482	0.018	0.000
y	0.018	3.404	0.000
z	0.000	0.000	3.335

<r²> (average value of r²) Å²

<r²>	72.925
(<r²>)^1/2	8.540

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-61.035130
Energy at 298.15K
HF Energy	-61.035130
Nuclear repulsion energy	74.331554

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 HF/CEP-121G*

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	3298	2980	29.19	95.66	0.72	0.84
2	A	3248	2934	58.85	187.40	0.02	0.05
3	A	1640	1481	0.62	2.08	0.66	0.79
4	A	1594	1440	27.72	2.23	0.24	0.39
5	A	1411	1274	4.33	16.94	0.72	0.84
6	A	1233	1114	32.75	1.95	0.13	0.23
7	A	1218	1100	95.74	5.91	0.74	0.85
8	A	935	845	35.43	7.39	0.21	0.34
9	A	342	309	0.13	0.34	0.29	0.45
10	A	154	139	5.27	0.04	0.66	0.79
11	B	3311	2991	74.08	11.52	0.75	0.86
12	B	3232	2920	20.69	40.73	0.75	0.86
13	B	1633	1475	5.64	11.06	0.75	0.86
14	B	1534	1386	23.86	1.22	0.75	0.86
15	B	1371	1238	8.82	5.02	0.75	0.86
16	B	1195	1080	66.32	4.52	0.75	0.86
17	B	988	893	63.06	3.61	0.75	0.86
18	B	532	481	22.14	0.46	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14434.7 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 13040.3 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 HF/CEP-121G*

A	B	C
0.58624	0.16771	0.14702

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.709	0.508
C2	-0.266	-0.709	0.508
F3	-0.266	1.418	-0.542
F4	0.266	-1.418	-0.542
H5	-0.020	1.208	1.428
H6	1.345	0.715	0.404
H7	0.020	-1.208	1.428
H8	-1.345	-0.715	0.404

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5142	1.3744	2.3719	1.0858	1.0838	2.1410	2.1529
C2	1.5142		2.3719	1.3744	2.1410	2.1529	1.0858	1.0838
F3	1.3744	2.3719		2.8864	1.9966	1.9966	3.2960	2.5710
F4	2.3719	1.3744	2.8864		3.2960	2.5710	1.9966	1.9966
H5	1.0858	2.1410	1.9966	3.2960		1.7764	2.4173	2.5507
H6	1.0838	2.1529	1.9966	2.5710	1.7764		2.5507	3.0468
H7	2.1410	1.0858	3.2960	1.9966	2.4173	2.5507		1.7764
H8	2.1529	1.0838	2.5710	1.9966	2.5507	3.0468	1.7764

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	110.304	C1	C2	H7	109.767
C1	C2	H8	110.832	C2	C1	F3	110.304
C2	C1	H5	109.767	C2	C1	H6	110.832
F3	C1	H5	107.919	F3	C1	H6	108.041
F4	C2	H7	107.919	F4	C2	H8	108.041
H5	C1	H6	109.915	H7	C2	H8	109.915

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.058
2	C	0.058
3	F	-0.357
4	F	-0.357
5	H	0.144
6	H	0.155
7	H	0.144
8	H	0.155

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	3.078	3.078
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.479	1.871	0.000
y	1.871	-26.525	0.000
z	0.000	0.000	-22.215

Traceless
	x	y	z
x	2.891	1.871	0.000
y	1.871	-4.678	0.000
z	0.000	0.000	1.787

Polar
3z²-r²	3.574
x²-y²	5.046
xy	1.871
xz	0.000
yz	0.000

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

	x	y	z
x	3.406	0.020	0.000
y	0.020	3.445	0.000
z	0.000	0.000	3.431

<r²> (average value of r²) Å²

<r²>	66.506
(<r²>)^1/2	8.155

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

using model chemistry: HF/CEP-121G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: HF/CEP-121G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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