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 M06-2X/6-31G

	hartrees
Energy at 0K	-278.108285
Energy at 298.15K
HF Energy	-278.108285
Nuclear repulsion energy	124.156299

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	3129	3129	0.00	199.98	0.10	0.17
2	A_g	1568	1568	0.00	25.46	0.74	0.85
3	A_g	1478	1478	0.00	4.03	0.75	0.85
4	A_g	1128	1128	0.00	10.23	0.58	0.73
5	A_g	1070	1070	0.00	11.63	0.41	0.58
6	A_g	454	454	0.00	3.64	0.53	0.69
7	A_u	3209	3209	42.40	0.00	0.00	0.00
8	A_u	1228	1228	3.31	0.00	0.00	0.00
9	A_u	845	845	0.02	0.00	0.00	0.00
10	A_u	128	128	19.04	0.00	0.00	0.00
11	B_g	3185	3185	0.00	120.42	0.75	0.86
12	B_g	1328	1328	0.00	18.66	0.75	0.86
13	B_g	1177	1177	0.00	12.28	0.75	0.86
14	B_u	3137	3137	34.44	0.00	0.00	0.00
15	B_u	1578	1578	3.72	0.00	0.00	0.00
16	B_u	1386	1386	6.05	0.00	0.00	0.00
17	B_u	1091	1091	131.25	0.00	0.00	0.00
18	B_u	268	268	27.05	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13692.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13692.8 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
1.04427	0.12645	0.11786

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	0.436	0.618	0.000
C2	-0.436	-0.618	0.000
F3	-0.436	1.746	0.000
F4	0.436	-1.746	0.000
H5	1.060	0.660	0.893
H6	1.060	0.660	-0.893
H7	-1.060	-0.660	0.893
H8	-1.060	-0.660	-0.893

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5126	1.4254	2.3637	1.0903	1.0903	2.1609	2.1609
C2	1.5126		2.3637	1.4254	2.1609	2.1609	1.0903	1.0903
F3	1.4254	2.3637		3.5986	2.0530	2.0530	2.6409	2.6409
F4	2.3637	1.4254	3.5986		2.6409	2.6409	2.0530	2.0530
H5	1.0903	2.1609	2.0530	2.6409		1.7855	2.4981	3.0706
H6	1.0903	2.1609	2.0530	2.6409	1.7855		3.0706	2.4981
H7	2.1609	1.0903	2.6409	2.0530	2.4981	3.0706		1.7855
H8	2.1609	1.0903	2.6409	2.0530	3.0706	2.4981	1.7855

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	107.090	C1	C2	H7	111.200
C1	C2	H8	111.200	C2	C1	F3	107.090
C2	C1	H5	111.200	C2	C1	H6	111.200
F3	C1	H5	108.656	F3	C1	H6	108.656
F4	C2	H7	108.656	F4	C2	H8	108.656
H5	C1	H6	109.931	H7	C2	H8	109.931

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.008
2	C	0.008
3	F	-0.368
4	F	-0.368
5	H	0.180
6	H	0.180
7	H	0.180
8	H	0.180

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	-21.674	3.654	0.000
y	3.654	-30.586	0.000
z	0.000	0.000	-21.264

Traceless
	x	y	z
x	4.251	3.654	0.000
y	3.654	-9.118	0.000
z	0.000	0.000	4.866

Polar
3z²-r²	9.732
x²-y²	8.913
xy	3.654
xz	0.000
yz	0.000

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

	x	y	z
x	3.264	-0.124	0.000
y	-0.124	3.256	0.000
z	0.000	0.000	3.092

<r²> (average value of r²) Å²

<r²>	89.876
(<r²>)^1/2	9.480

Conformer 2 (C2 gauche)

Jump to S1C1

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

	hartrees
Energy at 0K	-278.108109
Energy at 298.15K
HF Energy	-278.108109
Nuclear repulsion energy	126.321547

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	3177	3177	14.07	95.46	0.74	0.85
2	A	3122	3122	20.18	170.97	0.03	0.05
3	A	1545	1545	0.79	3.67	0.72	0.83
4	A	1462	1462	11.46	4.90	0.71	0.83
5	A	1310	1310	1.11	25.94	0.73	0.84
6	A	1152	1152	13.74	4.56	0.66	0.79
7	A	1136	1136	35.95	5.05	0.50	0.67
8	A	900	900	24.37	6.88	0.21	0.34
9	A	324	324	0.90	0.40	0.36	0.53
10	A	139	139	5.54	0.12	0.72	0.84
11	B	3188	3188	26.34	14.56	0.75	0.86
12	B	3114	3114	9.95	41.41	0.75	0.86
13	B	1547	1547	7.79	18.96	0.75	0.86
14	B	1448	1448	6.40	1.17	0.75	0.86
15	B	1260	1260	4.23	7.71	0.75	0.86
16	B	1102	1102	26.92	4.15	0.75	0.86
17	B	928	928	31.01	5.26	0.75	0.86
18	B	486	486	21.16	0.91	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13669.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13669.2 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
0.55518	0.16518	0.14428

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	0.282	0.696	0.526
C2	-0.282	-0.696	0.526
F3	-0.282	1.432	-0.555
F4	0.282	-1.432	-0.555
H5	0.028	1.215	1.453
H6	1.364	0.673	0.392
H7	-0.028	-1.215	1.453
H8	-1.364	-0.673	0.392

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5015	1.4239	2.3865	1.0924	1.0911	2.1462	2.1452
C2	1.5015		2.3865	1.4239	2.1462	2.1452	1.0924	1.0911
F3	1.4239	2.3865		2.9181	2.0437	2.0450	3.3318	2.5496
F4	2.3865	1.4239	2.9181		3.3318	2.5496	2.0437	2.0450
H5	1.0924	2.1462	2.0437	3.3318		1.7900	2.4301	2.5747
H6	1.0911	2.1452	2.0450	2.5496	1.7900		2.5747	3.0429
H7	2.1462	1.0924	3.3318	2.0437	2.4301	2.5747		1.7900
H8	2.1452	1.0911	2.5496	2.0450	2.5747	3.0429	1.7900

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	109.298	C1	C2	H7	110.679
C1	C2	H8	110.673	C2	C1	F3	109.298
C2	C1	H5	110.679	C2	C1	H6	110.673
F3	C1	H5	107.899	F3	C1	H6	108.076
F4	C2	H7	107.899	F4	C2	H8	108.076
H5	C1	H6	110.130	H7	C2	H8	110.130

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.015
2	C	0.015
3	F	-0.363
4	F	-0.363
5	H	0.163
6	H	0.185
7	H	0.163
8	H	0.185

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	3.304	3.304
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.369	2.078	0.000
y	2.078	-26.757	0.000
z	0.000	0.000	-22.151

Traceless
	x	y	z
x	3.085	2.078	0.000
y	2.078	-4.997	0.000
z	0.000	0.000	1.912

Polar
3z²-r²	3.825
x²-y²	5.388
xy	2.078
xz	0.000
yz	0.000

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

	x	y	z
x	3.160	-0.043	0.000
y	-0.043	3.259	0.000
z	0.000	0.000	3.309

<r²> (average value of r²) Å²

<r²>	80.695
(<r²>)^1/2	8.983

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)

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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)