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 HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-277.040331
Energy at 298.15K
HF Energy	-277.040331
Nuclear repulsion energy	127.157085

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 HF/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	3208	2920	0.00	237.78	0.06	0.11
2	A_g	1646	1498	0.00	6.00	0.75	0.86
3	A_g	1589	1447	0.00	2.56	0.32	0.48
4	A_g	1179	1074	0.00	9.10	0.73	0.84
5	A_g	1155	1051	0.00	8.39	0.15	0.25
6	A_g	497	452	0.00	2.30	0.32	0.49
7	A_u	3273	2980	63.39	0.00	0.45	0.62
8	A_u	1349	1228	8.32	0.00	0.73	0.84
9	A_u	874	795	0.08	0.00	0.60	0.00
10	A_u	137	124	15.49	0.00	0.00	0.00
11	B_g	3244	2954	0.00	100.44	0.75	0.86
12	B_g	1410	1284	0.00	6.41	0.75	0.86
13	B_g	1283	1168	0.00	0.99	0.75	0.86
14	B_u	3211	2924	70.41	0.00	0.75	0.85
15	B_u	1652	1504	4.26	0.00	0.60	0.75
16	B_u	1483	1351	14.02	0.00	0.44	0.61
17	B_u	1177	1071	283.52	0.00	0.22	0.37
18	B_u	312	284	22.70	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14338.5 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 13053.8 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 HF/aug-cc-pVTZ

A	B	C
1.08857	0.13218	0.12328

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.420	0.629	0.000
C2	-0.420	-0.629	0.000
F3	-0.420	1.702	0.000
F4	0.420	-1.702	0.000
H5	1.043	0.677	0.882
H6	1.043	0.677	-0.882
H7	-1.043	-0.677	0.882
H8	-1.043	-0.677	-0.882

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5118	1.3630	2.3308	1.0811	1.0811	2.1501	2.1501
C2	1.5118		2.3308	1.3630	2.1501	2.1501	1.0811	1.0811
F3	1.3630	2.3308		3.5065	1.9918	1.9918	2.6133	2.6133
F4	2.3308	1.3630	3.5065		2.6133	2.6133	1.9918	1.9918
H5	1.0811	2.1501	1.9918	2.6133		1.7647	2.4866	3.0492
H6	1.0811	2.1501	1.9918	2.6133	1.7647		3.0492	2.4866
H7	2.1501	1.0811	2.6133	1.9918	2.4866	3.0492		1.7647
H8	2.1501	1.0811	2.6133	1.9918	3.0492	2.4866	1.7647

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	108.234	C1	C2	H7	110.948
C1	C2	H8	110.948	C2	C1	F3	108.234
C2	C1	H5	110.948	C2	C1	H6	110.948
F3	C1	H5	108.615	F3	C1	H6	108.615
F4	C2	H7	108.615	F4	C2	H8	108.615
H5	C1	H6	109.412	H7	C2	H8	109.412

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.129
2	C	-0.129
3	F	-0.482
4	F	-0.482
5	H	0.305
6	H	0.305
7	H	0.305
8	H	0.305

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	-22.054	3.437	0.000
y	3.437	-29.637	0.000
z	0.000	0.000	-21.318

Traceless
	x	y	z
x	3.424	3.437	0.000
y	3.437	-7.952	0.000
z	0.000	0.000	4.528

Polar
3z²-r²	9.056
x²-y²	7.584
xy	3.437
xz	0.000
yz	0.000

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

	x	y	z
x	3.978	-0.017	0.000
y	-0.017	4.117	0.000
z	0.000	0.000	3.702

<r²> (average value of r²) Å²

<r²>	86.684
(<r²>)^1/2	9.310

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-277.040917
Energy at 298.15K
HF Energy	-277.040917
Nuclear repulsion energy	129.239650

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 HF/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	3242	2951	21.15	77.12	0.74	0.85
2	A	3204	2917	45.52	216.94	0.02	0.04
3	A	1623	1478	0.84	1.14	0.75	0.86
4	A	1579	1438	14.41	1.39	0.07	0.12
5	A	1416	1289	5.77	7.17	0.66	0.80
6	A	1235	1124	38.17	1.92	0.10	0.18
7	A	1216	1107	85.51	3.58	0.73	0.85
8	A	939	855	28.03	7.23	0.14	0.24
9	A	348	316	0.30	0.30	0.27	0.43
10	A	161	146	4.39	0.07	0.75	0.86
11	B	3256	2965	51.67	9.95	0.75	0.86
12	B	3190	2904	11.99	32.00	0.75	0.86
13	B	1621	1475	7.51	5.33	0.75	0.86
14	B	1532	1395	11.85	0.01	0.75	0.86
15	B	1376	1253	10.88	1.96	0.75	0.86
16	B	1197	1089	64.39	3.73	0.75	0.86
17	B	989	900	55.47	2.31	0.75	0.86
18	B	542	494	20.61	0.37	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14331.9 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 13047.8 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 HF/aug-cc-pVTZ

A	B	C
0.59440	0.17060	0.14926

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.260	0.705	0.504
C2	-0.260	-0.705	0.504
F3	-0.260	1.406	-0.540
F4	0.260	-1.406	-0.540
H5	-0.030	1.200	1.422
H6	1.338	0.714	0.411
H7	0.030	-1.200	1.422
H8	-1.338	-0.714	0.411

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5024	1.3613	2.3548	1.0830	1.0815	2.1266	2.1391
C2	1.5024		2.3548	1.3613	2.1266	2.1391	1.0830	1.0815
F3	1.3613	2.3548		2.8607	1.9864	1.9848	3.2749	2.5615
F4	2.3548	1.3613	2.8607		3.2749	2.5615	1.9864	1.9848
H5	1.0830	2.1266	1.9864	3.2749		1.7689	2.3998	2.5288
H6	1.0815	2.1391	1.9848	2.5615	1.7689		2.5288	3.0331
H7	2.1266	1.0830	3.2749	1.9864	2.3998	2.5288		1.7689
H8	2.1391	1.0815	2.5615	1.9848	2.5288	3.0331	1.7689

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	110.541	C1	C2	H7	109.616
C1	C2	H8	110.705	C2	C1	F3	110.541
C2	C1	H5	109.616	C2	C1	H6	110.705
F3	C1	H5	108.177	F3	C1	H6	108.140
F4	C2	H7	108.177	F4	C2	H8	108.140
H5	C1	H6	109.611	H7	C2	H8	109.611

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.156
2	C	-0.156
3	F	-0.475
4	F	-0.475
5	H	0.330
6	H	0.301
7	H	0.330
8	H	0.301

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	2.895	2.895
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.579	1.814	0.000
y	1.814	-26.266	0.000
z	0.000	0.000	-22.441

Traceless
	x	y	z
x	2.774	1.814	0.000
y	1.814	-4.256	0.000
z	0.000	0.000	1.482

Polar
3z²-r²	2.965
x²-y²	4.687
xy	1.814
xz	0.000
yz	0.000

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

	x	y	z
x	3.813	0.036	0.000
y	0.036	4.079	0.000
z	0.000	0.000	3.941

<r²> (average value of r²) Å²

<r²>	78.384
(<r²>)^1/2	8.853

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

using model chemistry: HF/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: HF/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)