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 wB97X-D/6-311+G(3df,2p)

	hartrees
Energy at 0K	-278.313448
Energy at 298.15K
HF Energy	-278.313448
Nuclear repulsion energy	125.992838

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 wB97X-D/6-311+G(3df,2p)

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	3061	3061	0.00	228.07	0.06	0.11
2	A_g	1524	1524	0.00	7.35	0.75	0.86
3	A_g	1456	1456	0.00	1.93	0.36	0.53
4	A_g	1094	1094	0.00	6.81	0.59	0.74
5	A_g	1081	1081	0.00	8.76	0.27	0.42
6	A_g	464	464	0.00	2.44	0.36	0.53
7	A_u	3135	3135	41.43	0.00	0.00	0.00
8	A_u	1246	1246	4.68	0.00	0.00	0.00
9	A_u	820	820	0.05	0.00	0.00	0.00
10	A_u	116	116	13.12	0.00	0.00	0.00
11	B_g	3109	3109	0.00	104.93	0.75	0.86
12	B_g	1307	1307	0.00	7.15	0.75	0.86
13	B_g	1182	1182	0.00	1.29	0.75	0.86
14	B_u	3066	3066	56.37	0.00	0.00	0.00
15	B_u	1530	1530	5.57	0.00	0.00	0.00
16	B_u	1367	1367	5.77	0.00	0.00	0.00
17	B_u	1090	1090	225.05	0.00	0.00	0.00
18	B_u	286	286	19.58	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13466.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13466.2 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 wB97X-D/6-311+G(3df,2p)

A	B	C
1.07428	0.12972	0.12106

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

Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.629	0.000
C2	-0.423	-0.629	0.000
F3	-0.423	1.720	0.000
F4	0.423	-1.720	0.000
H5	1.051	0.676	0.891
H6	1.051	0.676	-0.891
H7	-1.051	-0.676	0.891
H8	-1.051	-0.676	-0.891

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5155	1.3803	2.3487	1.0909	1.0909	2.1601	2.1601
C2	1.5155		2.3487	1.3803	2.1601	2.1601	1.0909	1.0909
F3	1.3803	2.3487		3.5420	2.0137	2.0137	2.6317	2.6317
F4	2.3487	1.3803	3.5420		2.6317	2.6317	2.0137	2.0137
H5	1.0909	2.1601	2.0137	2.6317		1.7819	2.4981	3.0685
H6	1.0909	2.1601	2.0137	2.6317	1.7819		3.0685	2.4981
H7	2.1601	1.0909	2.6317	2.0137	2.4981	3.0685		1.7819
H8	2.1601	1.0909	2.6317	2.0137	3.0685	2.4981	1.7819

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	108.308	C1	C2	H7	110.894
C1	C2	H8	110.894	C2	C1	F3	108.308
C2	C1	H5	110.894	C2	C1	H6	110.894
F3	C1	H5	108.582	F3	C1	H6	108.582
F4	C2	H7	108.582	F4	C2	H8	108.582
H5	C1	H6	109.512	H7	C2	H8	109.512

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.106
2	C	0.106
3	F	-0.412
4	F	-0.412
5	H	0.153
6	H	0.153
7	H	0.153
8	H	0.153

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	-22.142	3.242	0.000
y	3.242	-29.337	0.000
z	0.000	0.000	-21.486

Traceless
	x	y	z
x	3.270	3.242	0.000
y	3.242	-7.523	0.000
z	0.000	0.000	4.253

Polar
3z²-r²	8.506
x²-y²	7.195
xy	3.242
xz	0.000
yz	0.000

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

	x	y	z
x	4.258	-0.071	0.000
y	-0.071	4.490	0.000
z	0.000	0.000	3.915

<r²> (average value of r²) Å²

<r²>	87.954
(<r²>)^1/2	9.378

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-311+G(3df,2p)

	hartrees
Energy at 0K	-278.315052
Energy at 298.15K
HF Energy	-278.315052
Nuclear repulsion energy	128.011971

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 wB97X-D/6-311+G(3df,2p)

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	3105	3105	12.67	82.63	0.74	0.85
2	A	3056	3056	37.21	213.25	0.02	0.03
3	A	1495	1495	1.02	1.35	0.74	0.85
4	A	1445	1445	10.92	1.39	0.19	0.31
5	A	1315	1315	3.87	8.37	0.66	0.80
6	A	1137	1137	33.06	2.14	0.10	0.18
7	A	1128	1128	66.33	2.59	0.75	0.86
8	A	881	881	22.27	5.67	0.16	0.27
9	A	329	329	0.43	0.40	0.29	0.45
10	A	153	153	3.83	0.13	0.75	0.86
11	B	3117	3117	31.60	11.85	0.75	0.86
12	B	3046	3046	8.82	31.48	0.75	0.86
13	B	1495	1495	10.61	6.41	0.75	0.86
14	B	1405	1405	5.90	0.01	0.75	0.86
15	B	1273	1273	7.13	2.24	0.75	0.86
16	B	1103	1103	60.69	3.67	0.75	0.86
17	B	914	914	43.80	2.43	0.75	0.86
18	B	506	506	16.90	0.46	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13451.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13451.1 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 wB97X-D/6-311+G(3df,2p)

A	B	C
0.58759	0.16647	0.14612

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

Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.703	0.505
C2	-0.265	-0.703	0.505
F3	-0.265	1.428	-0.541
F4	0.265	-1.428	-0.541
H5	-0.015	1.197	1.439
H6	1.352	0.705	0.402
H7	0.015	-1.197	1.439
H8	-1.352	-0.705	0.402

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5024	1.3787	2.3736	1.0932	1.0915	2.1320	2.1462
C2	1.5024		2.3736	1.3787	2.1320	2.1462	1.0932	1.0915
F3	1.3787	2.3736		2.9047	2.0088	2.0066	3.3000	2.5724
F4	2.3736	1.3787	2.9047		3.3000	2.5724	2.0088	2.0066
H5	1.0932	2.1320	2.0088	3.3000		1.7849	2.3948	2.5457
H6	1.0915	2.1462	2.0066	2.5724	1.7849		2.5457	3.0489
H7	2.1320	1.0932	3.3000	2.0088	2.3948	2.5457		1.7849
H8	2.1462	1.0915	2.5724	2.0066	2.5457	3.0489	1.7849

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	110.873	C1	C2	H7	109.441
C1	C2	H8	110.668	C2	C1	F3	110.873
C2	C1	H5	109.441	C2	C1	H6	110.668
F3	C1	H5	108.157	F3	C1	H6	108.078
F4	C2	H7	108.157	F4	C2	H8	108.078
H5	C1	H6	109.572	H7	C2	H8	109.572

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.110
2	C	0.110
3	F	-0.415
4	F	-0.415
5	H	0.150
6	H	0.155
7	H	0.150
8	H	0.155

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	2.741	2.741
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.710	1.763	0.000
y	1.763	-26.249	0.000
z	0.000	0.000	-22.456

Traceless
	x	y	z
x	2.643	1.763	0.000
y	1.763	-4.166	0.000
z	0.000	0.000	1.524

Polar
3z²-r²	3.047
x²-y²	4.539
xy	1.763
xz	0.000
yz	0.000

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

	x	y	z
x	4.061	0.027	0.000
y	0.027	4.437	0.000
z	0.000	0.000	4.244

<r²> (average value of r²) Å²

<r²>	79.704
(<r²>)^1/2	8.928

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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: wB97X-D/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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