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/6-311G**

	hartrees
Energy at 0K	-278.260311
Energy at 298.15K
HF Energy	-278.260311
Nuclear repulsion energy	126.074869

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/6-311G**

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	3088	3088	0.00	211.98	0.08	0.15
2	A_g	1529	1529	0.00	14.80	0.75	0.86
3	A_g	1476	1476	0.00	2.25	0.34	0.50
4	A_g	1120	1120	0.00	9.83	0.75	0.86
5	A_g	1104	1104	0.00	6.09	0.21	0.35
6	A_g	468	468	0.00	2.88	0.50	0.67
7	A_u	3162	3162	46.05	0.00	0.00	0.00
8	A_u	1250	1250	5.06	0.00	0.00	0.00
9	A_u	827	827	0.11	0.00	0.00	0.00
10	A_u	125	125	14.32	0.00	0.00	0.00
11	B_g	3137	3137	0.00	117.34	0.75	0.86
12	B_g	1309	1309	0.00	13.72	0.75	0.86
13	B_g	1188	1188	0.00	3.73	0.75	0.86
14	B_u	3095	3095	49.26	0.00	0.00	0.00
15	B_u	1536	1536	3.21	0.00	0.00	0.00
16	B_u	1374	1374	12.25	0.00	0.00	0.00
17	B_u	1129	1129	209.33	0.00	0.00	0.00
18	B_u	283	283	20.81	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13599.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13599.4 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/6-311G**

A	B	C
1.06965	0.13028	0.12151

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.626	0.000
C2	-0.425	-0.626	0.000
F3	-0.425	1.716	0.000
F4	0.425	-1.716	0.000
H5	1.052	0.666	0.892
H6	1.052	0.666	-0.892
H7	-1.052	-0.666	0.892
H8	-1.052	-0.666	-0.892

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5136	1.3815	2.3424	1.0913	1.0913	2.1557	2.1557
C2	1.5136		2.3424	1.3815	2.1557	2.1557	1.0913	1.0913
F3	1.3815	2.3424		3.5355	2.0193	2.0193	2.6200	2.6200
F4	2.3424	1.3815	3.5355		2.6200	2.6200	2.0193	2.0193
H5	1.0913	2.1557	2.0193	2.6200		1.7848	2.4898	3.0635
H6	1.0913	2.1557	2.0193	2.6200	1.7848		3.0635	2.4898
H7	2.1557	1.0913	2.6200	2.0193	2.4898	3.0635		1.7848
H8	2.1557	1.0913	2.6200	2.0193	3.0635	2.4898	1.7848

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	107.929	C1	C2	H7	110.643
C1	C2	H8	110.643	C2	C1	F3	107.929
C2	C1	H5	110.643	C2	C1	H6	110.643
F3	C1	H5	108.930	F3	C1	H6	108.930
F4	C2	H7	108.930	F4	C2	H8	108.930
H5	C1	H6	109.713	H7	C2	H8	109.713

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.019
2	C	0.019
3	F	-0.283
4	F	-0.283
5	H	0.132
6	H	0.132
7	H	0.132
8	H	0.132

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	-21.962	2.957	0.000
y	2.957	-29.211	0.000
z	0.000	0.000	-21.400

Traceless
	x	y	z
x	3.344	2.957	0.000
y	2.957	-7.530	0.000
z	0.000	0.000	4.186

Polar
3z²-r²	8.371
x²-y²	7.249
xy	2.957
xz	0.000
yz	0.000

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

	x	y	z
x	3.588	0.050	0.000
y	0.050	3.566	0.000
z	0.000	0.000	3.353

<r²> (average value of r²) Å²

<r²>	87.616
(<r²>)^1/2	9.360

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-278.260914
Energy at 298.15K
HF Energy	-278.260914
Nuclear repulsion energy	128.313243

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/6-311G**

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	3130	3130	16.56	88.91	0.75	0.86
2	A	3081	3081	27.79	186.60	0.03	0.05
3	A	1504	1504	0.00	1.42	0.75	0.86
4	A	1464	1464	17.43	2.83	0.31	0.47
5	A	1319	1319	2.97	15.76	0.72	0.83
6	A	1159	1159	85.71	3.67	0.65	0.79
7	A	1142	1142	7.02	1.77	0.38	0.55
8	A	896	896	23.16	5.21	0.25	0.40
9	A	329	329	0.39	0.39	0.41	0.58
10	A	148	148	3.92	0.06	0.75	0.86
11	B	3142	3142	33.93	13.80	0.75	0.86
12	B	3073	3073	11.70	35.90	0.75	0.86
13	B	1502	1502	9.02	11.13	0.75	0.86
14	B	1419	1419	9.29	0.82	0.75	0.86
15	B	1281	1281	7.29	4.80	0.75	0.86
16	B	1130	1130	52.41	3.38	0.75	0.86
17	B	923	923	37.68	3.04	0.75	0.86
18	B	503	503	17.73	0.63	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13572.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13572.1 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/6-311G**

A	B	C
0.57726	0.17010	0.14839

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.702	0.513
C2	-0.267	-0.702	0.513
F3	-0.267	1.407	-0.547
F4	0.267	-1.407	-0.547
H5	-0.013	1.209	1.441
H6	1.354	0.692	0.407
H7	0.013	-1.209	1.441
H8	-1.354	-0.692	0.407

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5024	1.3800	2.3608	1.0935	1.0922	2.1394	2.1404
C2	1.5024		2.3608	1.3800	2.1394	2.1404	1.0935	1.0922
F3	1.3800	2.3608		2.8648	2.0135	2.0114	3.2973	2.5495
F4	2.3608	1.3800	2.8648		3.2973	2.5495	2.0135	2.0114
H5	1.0935	2.1394	2.0135	3.2973		1.7898	2.4175	2.5455
H6	1.0922	2.1404	2.0114	2.5495	1.7898		2.5455	3.0408
H7	2.1394	1.0935	3.2973	2.0135	2.4175	2.5455		1.7898
H8	2.1404	1.0922	2.5495	2.0114	2.5455	3.0408	1.7898

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	109.911	C1	C2	H7	110.010
C1	C2	H8	110.168	C2	C1	F3	109.911
C2	C1	H5	110.010	C2	C1	H6	110.168
F3	C1	H5	108.432	F3	C1	H6	108.340
F4	C2	H7	108.432	F4	C2	H8	108.340
H5	C1	H6	109.942	H7	C2	H8	109.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.023
2	C	0.023
3	F	-0.278
4	F	-0.278
5	H	0.120
6	H	0.135
7	H	0.120
8	H	0.135

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	2.769	2.769
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.586	1.594	0.000
y	1.594	-26.067	0.000
z	0.000	0.000	-22.200

Traceless
	x	y	z
x	2.547	1.594	0.000
y	1.594	-4.174	0.000
z	0.000	0.000	1.627

Polar
3z²-r²	3.253
x²-y²	4.480
xy	1.594
xz	0.000
yz	0.000

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

	x	y	z
x	3.460	0.069	0.000
y	0.069	3.632	0.000
z	0.000	0.000	3.497

<r²> (average value of r²) Å²

<r²>	78.812
(<r²>)^1/2	8.878

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

using model chemistry: M06-2X/6-311G**

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/6-311G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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