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 B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-278.183780
Energy at 298.15K
HF Energy	-278.183780
Nuclear repulsion energy	124.039219

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 B97D3/aug-cc-pVDZ

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	3005	3005	0.00	267.07	0.05	0.10
2	A_g	1460	1460	0.00	7.58	0.73	0.84
3	A_g	1387	1387	0.00	2.65	0.51	0.67
4	A_g	1057	1057	0.00	6.27	0.32	0.49
5	A_g	990	990	0.00	11.11	0.46	0.63
6	A_g	439	439	0.00	2.85	0.37	0.54
7	A_u	3083	3083	52.60	0.00	0.00	0.00
8	A_u	1186	1186	3.15	0.00	0.00	0.00
9	A_u	795	795	0.03	0.00	0.00	0.00
10	A_u	110	110	12.47	0.00	0.00	0.00
11	B_g	3058	3058	0.00	121.30	0.75	0.86
12	B_g	1256	1256	0.00	6.73	0.75	0.86
13	B_g	1132	1132	0.00	1.44	0.75	0.86
14	B_u	3010	3010	68.19	0.00	0.00	0.00
15	B_u	1465	1465	2.58	0.00	0.00	0.00
16	B_u	1305	1305	5.25	0.00	0.00	0.00
17	B_u	998	998	220.92	0.00	0.00	0.00
18	B_u	276	276	19.06	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13005.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13005.4 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 B97D3/aug-cc-pVDZ

A	B	C
1.04432	0.12585	0.11746

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.431	0.629	0.000
C2	-0.431	-0.629	0.000
F3	-0.431	1.748	0.000
F4	0.431	-1.748	0.000
H5	1.061	0.684	0.903
H6	1.061	0.684	-0.903
H7	-1.061	-0.684	0.903
H8	-1.061	-0.684	-0.903

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5254	1.4128	2.3767	1.1023	1.1023	2.1833	2.1833
C2	1.5254		2.3767	1.4128	2.1833	2.1833	1.1023	1.1023
F3	1.4128	2.3767		3.6003	2.0428	2.0428	2.6696	2.6696
F4	2.3767	1.4128	3.6003		2.6696	2.6696	2.0428	2.0428
H5	1.1023	2.1833	2.0428	2.6696		1.8068	2.5244	3.1044
H6	1.1023	2.1833	2.0428	2.6696	1.8068		3.1044	2.5244
H7	2.1833	1.1023	2.6696	2.0428	2.5244	3.1044		1.8068
H8	2.1833	1.1023	2.6696	2.0428	3.1044	2.5244	1.8068

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	107.915	C1	C2	H7	111.362
C1	C2	H8	111.362	C2	C1	F3	107.915
C2	C1	H5	111.362	C2	C1	H6	111.362
F3	C1	H5	107.989	F3	C1	H6	107.989
F4	C2	H7	107.989	F4	C2	H8	107.989
H5	C1	H6	110.079	H7	C2	H8	110.079

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.920
2	C	0.920
3	F	-0.431
4	F	-0.431
5	H	-0.244
6	H	-0.244
7	H	-0.244
8	H	-0.244

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	-22.409	3.194	0.000
y	3.194	-29.690	0.000
z	0.000	0.000	-21.764

Traceless
	x	y	z
x	3.318	3.194	0.000
y	3.194	-7.603	0.000
z	0.000	0.000	4.286

Polar
3z²-r²	8.572
x²-y²	7.281
xy	3.194
xz	0.000
yz	0.000

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

	x	y	z
x	4.610	-0.097	0.000
y	-0.097	4.924	0.000
z	0.000	0.000	4.181

<r²> (average value of r²) Å²

<r²>	90.327
(<r²>)^1/2	9.504

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-278.185476
Energy at 298.15K
HF Energy	-278.185476
Nuclear repulsion energy	126.007007

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 B97D3/aug-cc-pVDZ

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	3048	3048	12.65	102.49	0.70	0.82
2	A	2993	2993	49.84	249.54	0.01	0.02
3	A	1430	1430	1.28	1.41	0.69	0.82
4	A	1380	1380	8.79	1.75	0.33	0.49
5	A	1258	1258	2.27	9.02	0.66	0.79
6	A	1089	1089	0.73	1.14	0.09	0.16
7	A	1057	1057	88.61	3.43	0.55	0.71
8	A	836	836	30.53	6.32	0.16	0.27
9	A	315	315	0.47	0.49	0.31	0.48
10	A	148	148	3.48	0.17	0.74	0.85
11	B	3061	3061	40.94	12.44	0.75	0.86
12	B	2982	2982	10.34	38.23	0.75	0.86
13	B	1426	1426	7.95	7.55	0.75	0.86
14	B	1342	1342	6.69	0.03	0.75	0.86
15	B	1212	1212	5.02	2.16	0.75	0.86
16	B	1025	1025	53.93	3.62	0.75	0.86
17	B	861	861	54.67	3.29	0.75	0.86
18	B	482	482	15.71	0.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12973.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12973.0 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 B97D3/aug-cc-pVDZ

A	B	C
0.56993	0.16110	0.14146

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.271	0.705	0.514
C2	-0.271	-0.705	0.514
F3	-0.271	1.455	-0.549
F4	0.271	-1.455	-0.549
H5	-0.012	1.208	1.457
H6	1.368	0.710	0.400
H7	0.012	-1.208	1.457
H8	-1.368	-0.710	0.400

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5109	1.4095	2.4074	1.1054	1.1029	2.1484	2.1686
C2	1.5109		2.4074	1.4095	2.1484	2.1686	1.1054	1.1029
F3	1.4095	2.4074		2.9597	2.0375	2.0353	3.3458	2.6056
F4	2.4074	1.4095	2.9597		3.3458	2.6056	2.0375	2.0353
H5	1.1054	2.1484	2.0375	3.3458		1.8088	2.4162	2.5756
H6	1.1029	2.1686	2.0353	2.6056	1.8088		2.5756	3.0828
H7	2.1484	1.1054	3.3458	2.0375	2.4162	2.5756		1.8088
H8	2.1686	1.1029	2.6056	2.0353	2.5756	3.0828	1.8088

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	110.993	C1	C2	H7	109.422
C1	C2	H8	111.169	C2	C1	F3	110.993
C2	C1	H5	109.422	C2	C1	H6	111.169
F3	C1	H5	107.608	F3	C1	H6	107.587
F4	C2	H7	107.608	F4	C2	H8	107.587
H5	C1	H6	109.984	H7	C2	H8	109.984

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.940
2	C	0.940
3	F	-0.431
4	F	-0.431
5	H	-0.254
6	H	-0.255
7	H	-0.254
8	H	-0.255

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	2.727	2.727
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.986	1.751	0.000
y	1.751	-26.664	0.000
z	0.000	0.000	-22.682

Traceless
	x	y	z
x	2.687	1.751	0.000
y	1.751	-4.330	0.000
z	0.000	0.000	1.643

Polar
3z²-r²	3.286
x²-y²	4.678
xy	1.751
xz	0.000
yz	0.000

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

	x	y	z
x	4.377	0.034	0.000
y	0.034	4.862	0.000
z	0.000	0.000	4.624

<r²> (average value of r²) Å²

<r²>	81.953
(<r²>)^1/2	9.053

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

using model chemistry: B97D3/aug-cc-pVDZ

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: B97D3/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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