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/6-31G*

	hartrees
Energy at 0K	-278.166061
Energy at 298.15K
HF Energy	-278.166061
Nuclear repulsion energy	126.111830

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/6-31G*

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	3101	2936	0.00	196.42	0.10	0.18
2	A_g	1556	1474	0.00	23.21	0.73	0.84
3	A_g	1495	1416	0.00	3.19	0.67	0.80
4	A_g	1144	1083	0.00	9.98	0.64	0.78
5	A_g	1110	1052	0.00	7.92	0.33	0.49
6	A_g	470	445	0.00	2.73	0.52	0.68
7	A_u	3171	3003	68.35	0.00	0.00	0.00
8	A_u	1255	1189	3.45	0.00	0.00	0.00
9	A_u	821	777	0.35	0.00	0.00	0.00
10	A_u	136	129	11.99	0.00	0.00	0.00
11	B_g	3147	2980	0.00	125.36	0.75	0.86
12	B_g	1316	1246	0.00	20.61	0.75	0.86
13	B_g	1200	1137	0.00	5.92	0.75	0.86
14	B_u	3107	2942	59.77	0.00	0.00	0.00
15	B_u	1566	1483	2.52	0.00	0.00	0.00
16	B_u	1384	1311	21.06	0.00	0.00	0.00
17	B_u	1159	1097	185.54	0.00	0.00	0.00
18	B_u	279	264	18.12	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13707.8 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 12981.3 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 M06-2X/6-31G*

A	B	C
1.06765	0.13045	0.12163

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.424	0.628	0.000
C2	-0.424	-0.628	0.000
F3	-0.424	1.715	0.000
F4	0.424	-1.715	0.000
H5	1.057	0.663	0.892
H6	1.057	0.663	-0.892
H7	-1.057	-0.663	0.892
H8	-1.057	-0.663	-0.892

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5160	1.3781	2.3429	1.0942	1.0942	2.1579	2.1579
C2	1.5160		2.3429	1.3781	2.1579	2.1579	1.0942	1.0942
F3	1.3781	2.3429		3.5325	2.0237	2.0237	2.6169	2.6169
F4	2.3429	1.3781	3.5325		2.6169	2.6169	2.0237	2.0237
H5	1.0942	2.1579	2.0237	2.6169		1.7836	2.4957	3.0675
H6	1.0942	2.1579	2.0237	2.6169	1.7836		3.0675	2.4957
H7	2.1579	1.0942	2.6169	2.0237	2.4957	3.0675		1.7836
H8	2.1579	1.0942	2.6169	2.0237	3.0675	2.4957	1.7836

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	108.006	C1	C2	H7	110.479
C1	C2	H8	110.479	C2	C1	F3	108.006
C2	C1	H5	110.479	C2	C1	H6	110.479
F3	C1	H5	109.341	F3	C1	H6	109.341
F4	C2	H7	109.341	F4	C2	H8	109.341
H5	C1	H6	109.170	H7	C2	H8	109.170

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.005
2	C	-0.005
3	F	-0.323
4	F	-0.323
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	-21.663	2.589	0.000
y	2.589	-28.212	0.000
z	0.000	0.000	-21.328

Traceless
	x	y	z
x	3.107	2.589	0.000
y	2.589	-6.717	0.000
z	0.000	0.000	3.610

Polar
3z²-r²	7.219
x²-y²	6.549
xy	2.589
xz	0.000
yz	0.000

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

	x	y	z
x	3.508	0.052	0.000
y	0.052	3.378	0.000
z	0.000	0.000	3.429

<r²> (average value of r²) Å²

<r²>	87.281
(<r²>)^1/2	9.342

Conformer 2 (C2 gauche)

Jump to S1C1

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

	hartrees
Energy at 0K	-278.166486
Energy at 298.15K
HF Energy	-278.166486
Nuclear repulsion energy	128.461340

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/6-31G*

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	3141	2975	24.31	95.62	0.75	0.86
2	A	3096	2932	32.04	168.06	0.04	0.07
3	A	1538	1456	0.57	2.64	0.70	0.83
4	A	1482	1403	22.30	4.35	0.63	0.77
5	A	1324	1254	1.87	22.38	0.72	0.84
6	A	1181	1119	74.59	4.04	0.55	0.71
7	A	1154	1093	11.06	2.93	0.55	0.71
8	A	909	861	19.35	6.58	0.30	0.46
9	A	327	310	0.38	0.20	0.29	0.45
10	A	143	135	3.16	0.02	0.75	0.86
11	B	3153	2986	50.60	14.67	0.75	0.86
12	B	3088	2924	16.43	39.20	0.75	0.86
13	B	1535	1453	6.07	16.34	0.75	0.86
14	B	1442	1365	14.93	1.70	0.75	0.86
15	B	1285	1217	5.82	6.54	0.75	0.86
16	B	1153	1092	41.59	3.55	0.75	0.86
17	B	935	886	31.17	3.70	0.75	0.86
18	B	504	477	15.65	0.50	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13694.2 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 12968.4 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/6-31G*

A	B	C
0.57199	0.17206	0.14934

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.263	0.706	0.516
C2	-0.263	-0.706	0.516
F3	-0.263	1.396	-0.552
F4	0.263	-1.396	-0.552
H5	-0.021	1.215	1.444
H6	1.354	0.698	0.425
H7	0.021	-1.215	1.444
H8	-1.354	-0.698	0.425

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5061	1.3766	2.3578	1.0962	1.0949	2.1465	2.1432
C2	1.5061		2.3578	1.3766	2.1465	2.1432	1.0962	1.0949
F3	1.3766	2.3578		2.8418	2.0190	2.0147	3.2990	2.5555
F4	2.3578	1.3766	2.8418		3.2990	2.5555	2.0190	2.0147
H5	1.0962	2.1465	2.0190	3.2990		1.7884	2.4298	2.5439
H6	1.0949	2.1432	2.0147	2.5555	1.7884		2.5439	3.0467
H7	2.1465	1.0962	3.2990	2.0190	2.4298	2.5439		1.7884
H8	2.1432	1.0949	2.5555	2.0147	2.5439	3.0467	1.7884

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	109.668	C1	C2	H7	110.148
C1	C2	H8	109.961	C2	C1	F3	109.668
C2	C1	H5	110.148	C2	C1	H6	109.961
F3	C1	H5	108.948	F3	C1	H6	108.674
F4	C2	H7	108.948	F4	C2	H8	108.674
H5	C1	H6	109.413	H7	C2	H8	109.413

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.004
2	C	0.004
3	F	-0.318
4	F	-0.318
5	H	0.149
6	H	0.166
7	H	0.149
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	2.532	2.532
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.428	1.409	0.000
y	1.409	-25.413	0.000
z	0.000	0.000	-21.916

Traceless
	x	y	z
x	2.236	1.409	0.000
y	1.409	-3.741	0.000
z	0.000	0.000	1.504

Polar
3z²-r²	3.009
x²-y²	3.985
xy	1.409
xz	0.000
yz	0.000

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

	x	y	z
x	3.459	0.038	0.000
y	0.038	3.499	0.000
z	0.000	0.000	3.461

<r²> (average value of r²) Å²

<r²>	78.269
(<r²>)^1/2	8.847

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

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

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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