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)

Jump to S1C2

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-276.922121
Energy at 298.15K	-276.927320
HF Energy	-276.922121
Nuclear repulsion energy	126.953999

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/6-31G*

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	3263	2932	0.00	193.58	0.10	0.18
2	A_g	1680	1510	0.00	19.19	0.74	0.85
3	A_g	1618	1454	0.00	3.01	0.51	0.67
4	A_g	1193	1072	0.00	11.34	0.73	0.84
5	A_g	1170	1051	0.00	8.57	0.23	0.37
6	A_g	497	447	0.00	2.59	0.46	0.63
7	A_u	3331	2993	90.18	0.00	0.00	0.00
8	A_u	1356	1218	6.93	0.00	0.00	0.00
9	A_u	881	792	0.71	0.00	0.00	0.00
10	A_u	145	130	15.82	0.00	0.00	0.00
11	B_g	3305	2970	0.00	123.72	0.75	0.86
12	B_g	1420	1276	0.00	18.17	0.75	0.86
13	B_g	1296	1164	0.00	4.65	0.75	0.86
14	B_u	3265	2934	73.00	0.00	0.00	0.00
15	B_u	1687	1516	3.23	0.00	0.00	0.00
16	B_u	1499	1347	28.40	0.00	0.00	0.00
17	B_u	1196	1075	253.52	0.00	0.00	0.00
18	B_u	306	275	23.50	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14554.1 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 13076.9 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/6-31G*

A	B	C
1.08193	0.13202	0.12305

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

Geometric Data calculated at HF/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.627	0.000
C2	-0.422	-0.627	0.000
F3	-0.422	1.704	0.000
F4	0.422	-1.704	0.000
H5	1.046	0.672	0.882
H6	1.046	0.672	-0.882
H7	-1.046	-0.672	0.882
H8	-1.046	-0.672	-0.882

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5118	1.3683	2.3307	1.0813	1.0813	2.1496	2.1496
C2	1.5118		2.3307	1.3683	2.1496	2.1496	1.0813	1.0813
F3	1.3683	2.3307		3.5104	1.9997	1.9997	2.6096	2.6096
F4	2.3307	1.3683	3.5104		2.6096	2.6096	1.9997	1.9997
H5	1.0813	2.1496	1.9997	2.6096		1.7640	2.4864	3.0486
H6	1.0813	2.1496	1.9997	2.6096	1.7640		3.0486	2.4864
H7	2.1496	1.0813	2.6096	1.9997	2.4864	3.0486		1.7640
H8	2.1496	1.0813	2.6096	1.9997	3.0486	2.4864	1.7640

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	107.939	C1	C2	H7	110.891
C1	C2	H8	110.891	C2	C1	F3	107.939
C2	C1	H5	110.891	C2	C1	H6	110.891
F3	C1	H5	108.876	F3	C1	H6	108.876
F4	C2	H7	108.876	F4	C2	H8	108.876
H5	C1	H6	109.313	H7	C2	H8	109.313

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.069
2	C	0.069
3	F	-0.407
4	F	-0.407
5	H	0.169
6	H	0.169
7	H	0.169
8	H	0.169

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	-21.664	3.029	0.000
y	3.029	-29.149	0.000
z	0.000	0.000	-21.271

Traceless
	x	y	z
x	3.546	3.029	0.000
y	3.029	-7.681	0.000
z	0.000	0.000	4.135

Polar
3z²-r²	8.271
x²-y²	7.484
xy	3.029
xz	0.000
yz	0.000

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

	x	y	z
x	3.274	0.050	0.000
y	0.050	3.151	0.000
z	0.000	0.000	3.219

<r²> (average value of r²) Å²

<r²>	86.612
(<r²>)^1/2	9.307

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-276.921403
Energy at 298.15K
HF Energy	-276.921403
Nuclear repulsion energy	129.202758

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	2965	27.57
2	A	3258	2927	44.61
3	A	1662	1494	0.07
4	A	1607	1443	26.20
5	A	1424	1280	2.84
6	A	1251	1124	24.46
7	A	1230	1106	84.21
8	A	956	859	31.30
9	A	348	312	0.28
10	A	150	135	4.41
11	B	3314	2977	69.78
12	B	3242	2913	21.47
13	B	1658	1490	4.05
14	B	1563	1404	21.67
15	B	1383	1243	7.59
16	B	1211	1088	48.03
17	B	1002	900	51.50
18	B	541	486	20.72

Unscaled Zero Point Vibrational Energy (zpe) 14549.6 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 13072.9 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/6-31G*

A	B	C
0.58436	0.17258	0.15025

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

Geometric Data calculated at HF/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.262	0.705	0.511
C2	-0.262	-0.705	0.511
F3	-0.262	1.395	-0.546
F4	0.262	-1.395	-0.546
H5	-0.027	1.210	1.425
H6	1.340	0.709	0.421
H7	0.027	-1.210	1.425
H8	-1.340	-0.709	0.421

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5036	1.3661	2.3505	1.0833	1.0817	2.1344	2.1379
C2	1.5036		2.3505	1.3661	2.1344	2.1379	1.0833	1.0817
F3	1.3661	2.3505		2.8385	1.9931	1.9922	3.2787	2.5538
F4	2.3505	1.3661	2.8385		3.2787	2.5538	1.9931	1.9922
H5	1.0833	2.1344	1.9931	3.2787		1.7680	2.4197	2.5322
H6	1.0817	2.1379	1.9922	2.5538	1.7680		2.5322	3.0312
H7	2.1344	1.0833	3.2787	1.9931	2.4197	2.5322		1.7680
H8	2.1379	1.0817	2.5538	1.9922	2.5322	3.0312	1.7680

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	109.893	C1	C2	H7	110.127
C1	C2	H8	110.509	C2	C1	F3	109.893
C2	C1	H5	110.127	C2	C1	H6	110.509
F3	C1	H5	108.370	F3	C1	H6	108.392
F4	C2	H7	108.370	F4	C2	H8	108.392
H5	C1	H6	109.502	H7	C2	H8	109.502

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.076
2	C	0.076
3	F	-0.401
4	F	-0.401
5	H	0.153
6	H	0.172
7	H	0.153
8	H	0.172

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	2.877	2.877
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.388	1.647	0.005
y	1.647	-25.953	-0.006
z	0.005	-0.006	-21.993

Traceless
	x	y	z
x	2.586	1.647	0.005
y	1.647	-4.262	-0.006
z	0.005	-0.006	1.677

Polar
3z²-r²	3.353
x²-y²	4.565
xy	1.647
xz	0.005
yz	-0.006

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

	x	y	z
x	3.242	0.019	-0.001
y	0.019	3.241	0.008
z	-0.001	0.008	3.231

<r²> (average value of r²) Å²

<r²>	77.901
(<r²>)^1/2	8.826

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

using model chemistry: HF/6-31G*

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/6-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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