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 M06-2X/6-31+G**

	hartrees
Energy at 0K	-278.193098
Energy at 298.15K
HF Energy	-278.193098
Nuclear repulsion energy	125.728943

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 M06-2X/6-31+G**

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	3098	2950	0.00	229.25	0.08	0.15
2	A_g	1528	1455	0.00	13.87	0.75	0.85
3	A_g	1463	1393	0.00	3.43	0.62	0.77
4	A_g	1117	1064	0.00	12.23	0.74	0.85
5	A_g	1101	1048	0.00	7.21	0.15	0.26
6	A_g	466	443	0.00	2.85	0.43	0.61
7	A_u	3174	3022	43.68	0.00	0.00	0.00
8	A_u	1241	1181	5.00	0.00	0.00	0.00
9	A_u	815	776	0.09	0.00	0.00	0.00
10	A_u	123	117	15.32	0.00	0.00	0.00
11	B_g	3151	3000	0.00	129.96	0.75	0.86
12	B_g	1302	1239	0.00	15.77	0.75	0.86
13	B_g	1179	1122	0.00	3.09	0.75	0.86
14	B_u	3104	2956	53.38	0.00	0.00	0.00
15	B_u	1533	1459	3.47	0.00	0.00	0.00
16	B_u	1361	1296	11.22	0.00	0.00	0.00
17	B_u	1123	1069	228.04	0.00	0.00	0.00
18	B_u	286	272	22.54	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13581.2 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 12932.1 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 M06-2X/6-31+G**

A	B	C
1.06195	0.12968	0.12092

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.427	0.627	0.000
C2	-0.427	-0.627	0.000
F3	-0.427	1.720	0.000
F4	0.427	-1.720	0.000
H5	1.053	0.675	0.895
H6	1.053	0.675	-0.895
H7	-1.053	-0.675	0.895
H8	-1.053	-0.675	-0.895

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5166	1.3869	2.3466	1.0932	1.0932	2.1646	2.1646
C2	1.5166		2.3466	1.3869	2.1646	2.1646	1.0932	1.0932
F3	1.3869	2.3466		3.5440	2.0206	2.0206	2.6321	2.6321
F4	2.3466	1.3869	3.5440		2.6321	2.6321	2.0206	2.0206
H5	1.0932	2.1646	2.0206	2.6321		1.7892	2.5020	3.0759
H6	1.0932	2.1646	2.0206	2.6321	1.7892		3.0759	2.5020
H7	2.1646	1.0932	2.6321	2.0206	2.5020	3.0759		1.7892
H8	2.1646	1.0932	2.6321	2.0206	3.0759	2.5020	1.7892

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	107.757	C1	C2	H7	111.039
C1	C2	H8	111.039	C2	C1	F3	107.757
C2	C1	H5	111.039	C2	C1	H6	111.039
F3	C1	H5	108.539	F3	C1	H6	108.539
F4	C2	H7	108.539	F4	C2	H8	108.539
H5	C1	H6	109.838	H7	C2	H8	109.838

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.008
2	C	-0.008
3	F	-0.321
4	F	-0.321
5	H	0.164
6	H	0.164
7	H	0.164
8	H	0.164

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	-22.275	3.406	0.000
y	3.406	-29.951	0.000
z	0.000	0.000	-21.654

Traceless
	x	y	z
x	3.527	3.406	0.000
y	3.406	-7.986	0.000
z	0.000	0.000	4.459

Polar
3z²-r²	8.917
x²-y²	7.676
xy	3.406
xz	0.000
yz	0.000

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

	x	y	z
x	3.948	-0.048	0.000
y	-0.048	3.952	0.000
z	0.000	0.000	3.698

<r²> (average value of r²) Å²

<r²>	88.261
(<r²>)^1/2	9.395

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-278.194063
Energy at 298.15K
HF Energy	-278.194063
Nuclear repulsion energy	127.932310

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 M06-2X/6-31+G**

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	3146	2995	14.84	101.71	0.74	0.85
2	A	3093	2945	34.09	209.36	0.02	0.05
3	A	1502	1430	0.46	2.35	0.73	0.85
4	A	1455	1386	18.35	2.58	0.42	0.59
5	A	1309	1246	3.54	16.02	0.72	0.83
6	A	1156	1100	95.84	5.15	0.48	0.65
7	A	1137	1082	3.19	1.88	0.38	0.55
8	A	893	850	23.65	6.21	0.25	0.41
9	A	326	310	0.41	0.34	0.25	0.40
10	A	146	139	4.19	0.07	0.69	0.82
11	B	3157	3006	32.28	15.56	0.75	0.86
12	B	3086	2939	10.15	41.34	0.75	0.86
13	B	1500	1428	8.55	12.11	0.75	0.86
14	B	1408	1340	11.22	0.68	0.75	0.86
15	B	1269	1209	7.53	4.34	0.75	0.86
16	B	1126	1072	59.90	4.45	0.75	0.86
17	B	918	874	37.51	3.09	0.75	0.86
18	B	502	478	17.97	0.50	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13563.3 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 12915.0 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 M06-2X/6-31+G**

A	B	C
0.57538	0.16874	0.14736

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.703	0.514
C2	-0.268	-0.703	0.514
F3	-0.268	1.414	-0.548
F4	0.268	-1.414	-0.548
H5	-0.015	1.213	1.441
H6	1.356	0.702	0.404
H7	0.015	-1.213	1.441
H8	-1.356	-0.702	0.404

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5050	1.3849	2.3679	1.0952	1.0939	2.1439	2.1501
C2	1.5050		2.3679	1.3849	2.1439	2.1501	1.0952	1.0939
F3	1.3849	2.3679		2.8773	2.0144	2.0123	3.3066	2.5618
F4	2.3679	1.3849	2.8773		3.3066	2.5618	2.0144	2.0123
H5	1.0952	2.1439	2.0144	3.3066		1.7936	2.4268	2.5576
H6	1.0939	2.1501	2.0123	2.5618	1.7936		2.5576	3.0538
H7	2.1439	1.0952	3.3066	2.0144	2.4268	2.5576		1.7936
H8	2.1501	1.0939	2.5618	2.0123	2.5576	3.0538	1.7936

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	109.972	C1	C2	H7	110.081
C1	C2	H8	110.658	C2	C1	F3	109.972
C2	C1	H5	110.081	C2	C1	H6	110.658
F3	C1	H5	108.054	F3	C1	H6	107.974
F4	C2	H7	108.054	F4	C2	H8	107.974
H5	C1	H6	110.039	H7	C2	H8	110.039

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.004
2	C	-0.004
3	F	-0.315
4	F	-0.315
5	H	0.152
6	H	0.166
7	H	0.152
8	H	0.166

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	2.977	2.977
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.865	1.845	0.000
y	1.845	-26.572	0.000
z	0.000	0.000	-22.605

Traceless
	x	y	z
x	2.724	1.845	0.000
y	1.845	-4.337	0.000
z	0.000	0.000	1.613

Polar
3z²-r²	3.227
x²-y²	4.707
xy	1.845
xz	0.000
yz	0.000

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

	x	y	z
x	3.809	0.026	0.000
y	0.026	4.012	0.000
z	0.000	0.000	3.916

<r²> (average value of r²) Å²

<r²>	79.491
(<r²>)^1/2	8.916

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

using model chemistry: M06-2X/6-31+G**

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: M06-2X/6-31+G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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