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 B3PW91/TZVP

	hartrees
Energy at 0K	-278.299063
Energy at 298.15K
HF Energy	-278.299063
Nuclear repulsion energy	125.577442

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 B3PW91/TZVP

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	3058	2949	0.00	239.09	0.07	0.14
2	A_g	1512	1458	0.00	14.19	0.74	0.85
3	A_g	1457	1405	0.00	3.25	0.61	0.76
4	A_g	1087	1048	0.00	6.86	0.51	0.67
5	A_g	1069	1031	0.00	8.41	0.52	0.69
6	A_g	459	442	0.00	3.31	0.49	0.66
7	A_u	3131	3020	47.82	0.00	0.00	0.00
8	A_u	1242	1198	3.76	0.00	0.00	0.00
9	A_u	821	792	0.00	0.00	0.00	0.00
10	A_u	116	112	14.24	0.00	0.00	0.00
11	B_g	3105	2994	0.00	123.67	0.75	0.86
12	B_g	1302	1255	0.00	16.18	0.75	0.86
13	B_g	1178	1136	0.00	3.39	0.75	0.86
14	B_u	3065	2956	58.12	0.00	0.00	0.00
15	B_u	1521	1467	4.19	0.00	0.00	0.00
16	B_u	1370	1321	8.71	0.00	0.00	0.00
17	B_u	1076	1038	219.04	0.00	0.00	0.00
18	B_u	281	271	20.66	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13425.6 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 12946.3 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 B3PW91/TZVP

A	B	C
1.07294	0.12867	0.12014

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

Geometric Data calculated at B3PW91/TZVP

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	1.728	0.000
F4	0.423	-1.728	0.000
H5	1.052	0.674	0.892
H6	1.052	0.674	-0.892
H7	-1.052	-0.674	0.892
H8	-1.052	-0.674	-0.892

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5152	1.3874	2.3563	1.0927	1.0927	2.1607	2.1607
C2	1.5152		2.3563	1.3874	2.1607	2.1607	1.0927	1.0927
F3	1.3874	2.3563		3.5578	2.0210	2.0210	2.6381	2.6381
F4	2.3563	1.3874	3.5578		2.6381	2.6381	2.0210	2.0210
H5	1.0927	2.1607	2.0210	2.6381		1.7843	2.4992	3.0708
H6	1.0927	2.1607	2.0210	2.6381	1.7843		3.0708	2.4992
H7	2.1607	1.0927	2.6381	2.0210	2.4992	3.0708		1.7843
H8	2.1607	1.0927	2.6381	2.0210	3.0708	2.4992	1.7843

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	108.460	C1	C2	H7	110.857
C1	C2	H8	110.857	C2	C1	F3	108.460
C2	C1	H5	110.857	C2	C1	H6	110.857
F3	C1	H5	108.569	F3	C1	H6	108.569
F4	C2	H7	108.569	F4	C2	H8	108.569
H5	C1	H6	109.462	H7	C2	H8	109.462

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.000
2	C	0.000
3	F	-0.238
4	F	-0.238
5	H	0.119
6	H	0.119
7	H	0.119
8	H	0.119

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	-22.080	3.207	0.000
y	3.207	-29.587	0.000
z	0.000	0.000	-21.488

Traceless
	x	y	z
x	3.458	3.207	0.000
y	3.207	-7.803	0.000
z	0.000	0.000	4.346

Polar
3z²-r²	8.692
x²-y²	7.507
xy	3.207
xz	0.000
yz	0.000

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

	x	y	z
x	3.862	-0.021	0.000
y	-0.021	3.945	0.000
z	0.000	0.000	3.619

<r²> (average value of r²) Å²

<r²>	88.509
(<r²>)^1/2	9.408

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-278.300486
Energy at 298.15K
HF Energy	-278.300486
Nuclear repulsion energy	127.525910

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 B3PW91/TZVP

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	3098	2988	14.31	99.37	0.73	0.85
2	A	3051	2942	36.62	215.65	0.02	0.04
3	A	1485	1432	0.05	1.79	0.63	0.77
4	A	1443	1391	15.25	3.84	0.57	0.73
5	A	1310	1263	2.04	17.16	0.72	0.84
6	A	1130	1089	6.59	1.02	0.04	0.08
7	A	1117	1077	88.05	3.89	0.72	0.84
8	A	871	840	27.20	4.64	0.26	0.42
9	A	325	314	0.31	0.59	0.35	0.51
10	A	154	149	4.17	0.13	0.67	0.81
11	B	3112	3001	35.97	11.95	0.75	0.86
12	B	3041	2933	9.31	38.84	0.75	0.86
13	B	1482	1430	10.22	11.05	0.75	0.86
14	B	1406	1356	8.94	1.23	0.75	0.86
15	B	1267	1221	4.48	4.70	0.75	0.86
16	B	1091	1052	59.12	3.71	0.75	0.86
17	B	906	873	45.13	3.63	0.75	0.86
18	B	498	480	16.49	0.69	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13393.3 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 12915.1 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 B3PW91/TZVP

A	B	C
0.58675	0.16443	0.14453

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.702	0.504
C2	-0.266	-0.702	0.504
F3	-0.266	1.440	-0.541
F4	0.266	-1.440	-0.541
H5	-0.012	1.193	1.444
H6	1.354	0.702	0.402
H7	0.012	-1.193	1.444
H8	-1.354	-0.702	0.402

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5014	1.3855	2.3834	1.0953	1.0934	2.1300	2.1459
C2	1.5014		2.3834	1.3855	2.1300	2.1459	1.0953	1.0934
F3	1.3855	2.3834		2.9280	2.0162	2.0149	3.3084	2.5808
F4	2.3834	1.3855	2.9280		3.3084	2.5808	2.0162	2.0149
H5	1.0953	2.1300	2.0162	3.3084		1.7864	2.3855	2.5445
H6	1.0934	2.1459	2.0149	2.5808	1.7864		2.5445	3.0505
H7	2.1300	1.0953	3.3084	2.0162	2.3855	2.5445		1.7864
H8	2.1459	1.0934	2.5808	2.0149	2.5445	3.0505	1.7864

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	111.232	C1	C2	H7	109.224
C1	C2	H8	110.603	C2	C1	F3	111.232
C2	C1	H5	109.224	C2	C1	H6	110.603
F3	C1	H5	108.151	F3	C1	H6	108.165
F4	C2	H7	108.151	F4	C2	H8	108.165
H5	C1	H6	109.414	H7	C2	H8	109.414

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.005
2	C	0.005
3	F	-0.232
4	F	-0.232
5	H	0.105
6	H	0.122
7	H	0.105
8	H	0.122

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	2.828	2.828
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.683	1.760	0.000
y	1.760	-26.480	0.000
z	0.000	0.000	-22.381

Traceless
	x	y	z
x	2.747	1.760	0.000
y	1.760	-4.448	0.000
z	0.000	0.000	1.700

Polar
3z²-r²	3.401
x²-y²	4.796
xy	1.760
xz	0.000
yz	0.000

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

	x	y	z
x	3.738	0.030	0.000
y	0.030	3.962	0.000
z	0.000	0.000	3.854

<r²> (average value of r²) Å²

<r²>	80.344
(<r²>)^1/2	8.963

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

using model chemistry: B3PW91/TZVP

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: B3PW91/TZVP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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