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	-276.764835
Energy at 298.15K
HF Energy	-276.764835
Nuclear repulsion energy	123.967588

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_g	3065	2949	0.00
2	A_g	1583	1523	0.00
3	A_g	1475	1419	0.00
4	A_g	1059	1019	0.00
5	A_g	1050	1010	0.00
6	A_g	435	419	0.00
7	A_u	3127	3008	74.89
8	A_u	1232	1185	0.57
9	A_u	862	829	0.03
10	A_u	120	115	13.21
11	B_g	3097	2980	0.00
12	B_g	1350	1298	0.00
13	B_g	1180	1135	0.00
14	B_u	3074	2958	57.08
15	B_u	1600	1539	1.48
16	B_u	1399	1346	10.11
17	B_u	1085	1044	99.30
18	B_u	233	224	19.03

Unscaled Zero Point Vibrational Energy (zpe) 13513.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 12999.8 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 B3LYP/3-21G*

A	B	C
1.04502	0.12573	0.11720

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	0.636	0.890
H6	1.071	0.636	-0.890
H7	-1.071	-0.636	0.890
H8	-1.071	-0.636	-0.890

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5247	1.4200	2.3777	1.0941	1.0941	2.1560	2.1560
C2	1.5247		2.3777	1.4200	2.1560	2.1560	1.0941	1.0941
F3	1.4200	2.3777		3.6077	2.0734	2.0734	2.6253	2.6253
F4	2.3777	1.4200	3.6077		2.6253	2.6253	2.0734	2.0734
H5	1.0941	2.1560	2.0734	2.6253		1.7794	2.4900	3.0605
H6	1.0941	2.1560	2.0734	2.6253	1.7794		3.0605	2.4900
H7	2.1560	1.0941	2.6253	2.0734	2.4900	3.0605		1.7794
H8	2.1560	1.0941	2.6253	2.0734	3.0605	2.4900	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	107.644	C1	C2	H7	109.740
C1	C2	H8	109.740	C2	C1	F3	107.644
C2	C1	H5	109.740	C2	C1	H6	109.740
F3	C1	H5	110.445	F3	C1	H6	110.445
F4	C2	H7	110.445	F4	C2	H8	110.445
H5	C1	H6	108.817	H7	C2	H8	108.817

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	-21.520	2.725	0.000
y	2.725	-28.829	0.000
z	0.000	0.000	-21.316

Traceless
	x	y	z
x	3.553	2.725	0.000
y	2.725	-7.411	0.000
z	0.000	0.000	3.858

Polar
3z²-r²	7.717
x²-y²	7.309
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	3.134	0.000
z	0.000	0.000	2.984

<r²> (average value of r²) Å²

<r²>	89.829
(<r²>)^1/2	9.478

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	2975	26.34
2	A	3059	2943	30.88
3	A	1563	1503	0.11
4	A	1458	1402	12.13
5	A	1335	1284	0.00
6	A	1134	1091	3.53
7	A	1102	1060	41.73
8	A	872	838	14.52
9	A	308	296	0.59
10	A	145	139	3.74
11	B	3107	2989	51.90
12	B	3045	2929	16.09
13	B	1564	1504	6.01
14	B	1469	1413	8.70
15	B	1273	1224	1.23
16	B	1088	1047	19.92
17	B	931	896	25.82
18	B	455	437	15.03

Unscaled Zero Point Vibrational Energy (zpe) 13499.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 12986.2 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 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)