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/aug-cc-pVTZ

	hartrees
Energy at 0K	-278.322741
Energy at 298.15K
HF Energy	-278.322741
Nuclear repulsion energy	125.890368

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/aug-cc-pVTZ

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	3068	2934	0.00	248.44	0.05	0.10
2	A_g	1522	1456	0.00	7.43	0.73	0.84
3	A_g	1456	1393	0.00	1.78	0.43	0.60
4	A_g	1093	1046	0.00	6.82	0.52	0.69
5	A_g	1079	1032	0.00	9.15	0.30	0.46
6	A_g	463	443	0.00	2.52	0.34	0.51
7	A_u	3139	3003	41.81	0.00	0.00	0.00
8	A_u	1244	1190	4.62	0.00	0.00	0.00
9	A_u	819	783	0.02	0.00	0.00	0.00
10	A_u	116	111	12.72	0.00	0.00	0.00
11	B_g	3114	2979	0.00	105.44	0.75	0.86
12	B_g	1310	1253	0.00	6.85	0.75	0.86
13	B_g	1180	1129	0.00	1.07	0.75	0.86
14	B_u	3073	2940	57.02	0.00	0.00	0.00
15	B_u	1529	1463	5.22	0.00	0.00	0.00
16	B_u	1368	1309	5.96	0.00	0.00	0.00
17	B_u	1087	1039	226.16	0.00	0.00	0.00
18	B_u	287	274	19.08	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13473.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12888.4 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 wB97X-D/aug-cc-pVTZ

A	B	C
1.07427	0.12945	0.12083

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.628	0.000
C2	-0.423	-0.628	0.000
F3	-0.423	1.722	0.000
F4	0.423	-1.722	0.000
H5	1.051	0.674	0.891
H6	1.051	0.674	-0.891
H7	-1.051	-0.674	0.891
H8	-1.051	-0.674	-0.891

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5149	1.3828	2.3502	1.0905	1.0905	2.1591	2.1591
C2	1.5149		2.3502	1.3828	2.1591	2.1591	1.0905	1.0905
F3	1.3828	2.3502		3.5463	2.0155	2.0155	2.6324	2.6324
F4	2.3502	1.3828	3.5463		2.6324	2.6324	2.0155	2.0155
H5	1.0905	2.1591	2.0155	2.6324		1.7814	2.4968	3.0671
H6	1.0905	2.1591	2.0155	2.6324	1.7814		3.0671	2.4968
H7	2.1591	1.0905	2.6324	2.0155	2.4968	3.0671		1.7814
H8	2.1591	1.0905	2.6324	2.0155	3.0671	2.4968	1.7814

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	108.317	C1	C2	H7	110.880
C1	C2	H8	110.880	C2	C1	F3	108.317
C2	C1	H5	110.880	C2	C1	H6	110.880
F3	C1	H5	108.585	F3	C1	H6	108.585
F4	C2	H7	108.585	F4	C2	H8	108.585
H5	C1	H6	109.525	H7	C2	H8	109.525

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.040
2	C	-0.040
3	F	-0.442
4	F	-0.442
5	H	0.241
6	H	0.241
7	H	0.241
8	H	0.241

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	-22.148	3.157	0.000
y	3.157	-29.224	0.000
z	0.000	0.000	-21.479

Traceless
	x	y	z
x	3.203	3.157	0.000
y	3.157	-7.411	0.000
z	0.000	0.000	4.207

Polar
3z²-r²	8.414
x²-y²	7.076
xy	3.157
xz	0.000
yz	0.000

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

	x	y	z
x	4.392	-0.051	0.000
y	-0.051	4.609	0.000
z	0.000	0.000	4.046

<r²> (average value of r²) Å²

<r²>	88.053
(<r²>)^1/2	9.384

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-278.324358
Energy at 298.15K
HF Energy	-278.324358
Nuclear repulsion energy	127.911409

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/aug-cc-pVTZ

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	3109	2974	13.15	83.03	0.74	0.85
2	A	3062	2929	37.65	232.45	0.02	0.03
3	A	1495	1430	1.00	1.39	0.70	0.82
4	A	1446	1383	10.66	1.14	0.22	0.36
5	A	1314	1257	3.74	7.98	0.65	0.79
6	A	1136	1087	22.46	2.01	0.06	0.12
7	A	1126	1077	76.80	2.73	0.73	0.85
8	A	880	842	22.82	6.14	0.15	0.26
9	A	329	315	0.40	0.42	0.28	0.44
10	A	153	146	3.69	0.11	0.75	0.86
11	B	3122	2986	32.07	11.66	0.75	0.86
12	B	3052	2920	9.02	31.01	0.75	0.86
13	B	1495	1430	10.70	6.36	0.75	0.86
14	B	1406	1345	6.58	0.01	0.75	0.86
15	B	1271	1216	7.34	2.01	0.75	0.86
16	B	1101	1054	60.37	3.63	0.75	0.86
17	B	914	874	43.93	2.37	0.75	0.86
18	B	506	484	16.55	0.44	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13458.7 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12874.6 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/aug-cc-pVTZ

A	B	C
0.58608	0.16630	0.14589

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.703	0.506
C2	-0.265	-0.703	0.506
F3	-0.265	1.429	-0.542
F4	0.265	-1.429	-0.542
H5	-0.015	1.197	1.439
H6	1.352	0.704	0.403
H7	0.015	-1.197	1.439
H8	-1.352	-0.704	0.403

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5021	1.3811	2.3753	1.0927	1.0912	2.1315	2.1455
C2	1.5021		2.3753	1.3811	2.1315	2.1455	1.0927	1.0912
F3	1.3811	2.3753		2.9068	2.0105	2.0081	3.3016	2.5733
F4	2.3753	1.3811	2.9068		3.3016	2.5733	2.0105	2.0081
H5	1.0927	2.1315	2.0105	3.3016		1.7843	2.3945	2.5448
H6	1.0912	2.1455	2.0081	2.5733	1.7843		2.5448	3.0477
H7	2.1315	1.0927	3.3016	2.0105	2.3945	2.5448		1.7843
H8	2.1455	1.0912	2.5733	2.0081	2.5448	3.0477	1.7843

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	110.876	C1	C2	H7	109.451
C1	C2	H8	110.653	C2	C1	F3	110.876
C2	C1	H5	109.451	C2	C1	H6	110.653
F3	C1	H5	108.164	F3	C1	H6	108.064
F4	C2	H7	108.164	F4	C2	H8	108.064
H5	C1	H6	109.582	H7	C2	H8	109.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.069
2	C	-0.069
3	F	-0.434
4	F	-0.434
5	H	0.265
6	H	0.238
7	H	0.265
8	H	0.238

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	2.700	2.700
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.714	1.713	0.000
y	1.713	-26.201	0.000
z	0.000	0.000	-22.426

Traceless
	x	y	z
x	2.600	1.713	0.000
y	1.713	-4.132	0.000
z	0.000	0.000	1.532

Polar
3z²-r²	3.064
x²-y²	4.488
xy	1.713
xz	0.000
yz	0.000

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

	x	y	z
x	4.191	0.037	0.000
y	0.037	4.558	0.000
z	0.000	0.000	4.367

<r²> (average value of r²) Å²

<r²>	79.775
(<r²>)^1/2	8.932

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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