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 B3LYP/3-21G

	hartrees
Energy at 0K	-276.764821
Energy at 298.15K
HF Energy	-276.764821
Nuclear repulsion energy	123.972552

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 B3LYP/3-21G

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	3065	2957	0.00	179.61	0.10	0.18
2	A_g	1583	1527	0.00	30.76	0.72	0.84
3	A_g	1473	1422	0.00	5.25	0.75	0.86
4	A_g	1058	1021	0.00	10.20	0.73	0.85
5	A_g	1051	1014	0.00	6.21	0.18	0.31
6	A_g	435	420	0.00	3.33	0.54	0.70
7	A_u	3126	3017	74.71	0.00	0.00	0.00
8	A_u	1231	1187	0.58	0.00	0.00	0.00
9	A_u	861	830	0.04	0.00	0.00	0.00
10	A_u	117	113	13.20	0.00	0.00	0.00
11	B_g	3097	2988	0.00	122.12	0.75	0.86
12	B_g	1348	1301	0.00	19.55	0.75	0.86
13	B_g	1179	1138	0.00	12.18	0.75	0.86
14	B_u	3074	2966	56.96	0.00	0.00	0.00
15	B_u	1600	1543	1.51	0.00	0.00	0.00
16	B_u	1398	1349	10.06	0.00	0.00	0.00
17	B_u	1085	1047	99.28	0.00	0.00	0.00
18	B_u	232	224	19.04	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13505.3 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 13031.3 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 B3LYP/3-21G

A	B	C
1.04493	0.12575	0.11722

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.434	0.627	0.000
C2	-0.434	-0.627	0.000
F3	-0.434	1.751	0.000
F4	0.434	-1.751	0.000
H5	1.071	0.635	0.890
H6	1.071	0.635	-0.890
H7	-1.071	-0.635	0.890
H8	-1.071	-0.635	-0.890

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5243	1.4202	2.3773	1.0941	1.0941	2.1558	2.1558
C2	1.5243		2.3773	1.4202	2.1558	2.1558	1.0941	1.0941
F3	1.4202	2.3773		3.6074	2.0735	2.0735	2.6249	2.6249
F4	2.3773	1.4202	3.6074		2.6249	2.6249	2.0735	2.0735
H5	1.0941	2.1558	2.0735	2.6249		1.7794	2.4898	3.0603
H6	1.0941	2.1558	2.0735	2.6249	1.7794		3.0603	2.4898
H7	2.1558	1.0941	2.6249	2.0735	2.4898	3.0603		1.7794
H8	2.1558	1.0941	2.6249	2.0735	3.0603	2.4898	1.7794

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	107.627	C1	C2	H7	109.747
C1	C2	H8	109.747	C2	C1	F3	107.627
C2	C1	H5	109.747	C2	C1	H6	109.747
F3	C1	H5	110.443	F3	C1	H6	110.443
F4	C2	H7	110.443	F4	C2	H8	110.443
H5	C1	H6	108.823	H7	C2	H8	108.823

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.108
2	C	-0.108
3	F	-0.297
4	F	-0.297
5	H	0.203
6	H	0.203
7	H	0.203
8	H	0.203

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	-21.519	2.725	0.000
y	2.725	-28.829	0.000
z	0.000	0.000	-21.315

Traceless
	x	y	z
x	3.553	2.725	0.000
y	2.725	-7.412	0.000
z	0.000	0.000	3.859

Polar
3z²-r²	7.718
x²-y²	7.310
xy	2.725
xz	0.000
yz	0.000

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

	x	y	z
x	3.194	-0.096	0.000
y	-0.096	3.133	0.000
z	0.000	0.000	2.983

<r²> (average value of r²) Å²

<r²>	89.816
(<r²>)^1/2	9.477

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-276.765126
Energy at 298.15K
HF Energy	-276.765126
Nuclear repulsion energy	125.852513

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3092	2984	26.34
2	A	3059	2952	30.88
3	A	1563	1508	0.11
4	A	1458	1406	12.13
5	A	1335	1288	0.00
6	A	1134	1095	3.53
7	A	1102	1063	41.73
8	A	872	841	14.52
9	A	308	297	0.59
10	A	145	140	3.74
11	B	3107	2998	51.90
12	B	3045	2938	16.09
13	B	1564	1509	6.01
14	B	1469	1418	8.70
15	B	1273	1228	1.23
16	B	1088	1050	19.92
17	B	931	898	25.82
18	B	455	439	15.03

Unscaled Zero Point Vibrational Energy (zpe) 13499.1 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 13025.3 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 B3LYP/3-21G

A	B	C
0.56073	0.16167	0.14194

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.703	0.516
C2	-0.281	-0.703	0.516
F3	-0.281	1.451	-0.552
F4	0.281	-1.451	-0.552
H5	0.041	1.186	1.470
H6	1.369	0.653	0.401
H7	-0.041	-1.186	1.470
H8	-1.369	-0.653	0.401

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5151	1.4193	2.4046	1.0963	1.0949	2.1415	2.1389
C2	1.5151		2.4046	1.4193	2.1415	2.1389	1.0963	1.0949
F3	1.4193	2.4046		2.9563	2.0645	2.0657	3.3321	2.5533
F4	2.4046	1.4193	2.9563		3.3321	2.5533	2.0645	2.0657
H5	1.0963	2.1415	2.0645	3.3321		1.7860	2.3741	2.5520
H6	1.0949	2.1389	2.0657	2.5533	1.7860		2.5520	3.0330
H7	2.1415	1.0963	3.3321	2.0645	2.3741	2.5520		1.7860
H8	2.1389	1.0949	2.5533	2.0657	2.5520	3.0330	1.7860

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	110.021	C1	C2	H7	109.137
C1	C2	H8	109.009	C2	C1	F3	110.021
C2	C1	H5	109.137	C2	C1	H6	109.009
F3	C1	H5	109.637	F3	C1	H6	109.821
F4	C2	H7	109.637	F4	C2	H8	109.821
H5	C1	H6	109.196	H7	C2	H8	109.196

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.098
2	C	-0.098
3	F	-0.294
4	F	-0.294
5	H	0.185
6	H	0.208
7	H	0.185
8	H	0.208

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	2.617	2.617
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.355	1.569	0.000
y	1.569	-25.997	0.000
z	0.000	0.000	-21.908

Traceless
	x	y	z
x	2.597	1.569	0.000
y	1.569	-4.365	0.000
z	0.000	0.000	1.768

Polar
3z²-r²	3.537
x²-y²	4.642
xy	1.569
xz	0.000
yz	0.000

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

	x	y	z
x	3.068	-0.023	0.000
y	-0.023	3.172	0.000
z	0.000	0.000	3.211

<r²> (average value of r²) Å²

<r²>	81.369
(<r²>)^1/2	9.020

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

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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