CCCBDB calculation results Page

using model chemistry: B3PW91/Sadlej_pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2 gauche	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

C2 gauche

¹A

Conformer 1 (C2H anti)

Jump to S1C2

Vibrational Frequencies calculated at B3PW91/Sadlej_pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/Sadlej_pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/Sadlej_pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3PW91/Sadlej_pVTZ

	hartrees
Energy at 0K	-278.274627
Energy at 298.15K
HF Energy	-278.274627
Nuclear repulsion energy	127.488881

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/Sadlej_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	3101	3101	12.17	87.73	0.74	0.85
2	A	3046	3046	35.45	241.76	0.02	0.04
3	A	1453	1453	1.25	1.45	0.70	0.82
4	A	1424	1424	11.42	1.19	0.33	0.50
5	A	1291	1291	3.45	8.98	0.67	0.80
6	A	1126	1126	90.05	3.25	0.61	0.76
7	A	1112	1112	4.52	1.54	0.02	0.05
8	A	875	875	22.79	6.02	0.16	0.27
9	A	323	323	0.42	0.40	0.28	0.43
10	A	149	149	3.68	0.11	0.75	0.86
11	B	3114	3114	27.27	12.54	0.75	0.86
12	B	3038	3038	9.19	29.00	0.75	0.86
13	B	1449	1449	9.39	6.99	0.75	0.86
14	B	1378	1378	7.17	0.08	0.75	0.86
15	B	1251	1251	7.29	2.30	0.75	0.86
16	B	1088	1088	63.45	3.65	0.75	0.86
17	B	900	900	40.39	2.11	0.75	0.86
18	B	493	493	15.04	0.48	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13305.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13305.6 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/Sadlej_pVTZ

A	B	C
0.58279	0.16528	0.14519

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

Geometric Data calculated at B3PW91/Sadlej_pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.702	0.505
C2	-0.267	-0.702	0.505
F3	-0.267	1.434	-0.542
F4	0.267	-1.434	-0.542
H5	-0.007	1.201	1.450
H6	1.364	0.700	0.398
H7	0.007	-1.201	1.450
H8	-1.364	-0.700	0.398

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5028	1.3848	2.3790	1.1029	1.1019	2.1411	2.1538
C2	1.5028		2.3790	1.3848	2.1411	2.1538	1.1029	1.1019
F3	1.3848	2.3790		2.9165	2.0228	2.0202	3.3147	2.5768
F4	2.3790	1.3848	2.9165		3.3147	2.5768	2.0228	2.0202
H5	1.1029	2.1411	2.0228	3.3147		1.7989	2.4026	2.5623
H6	1.1019	2.1538	2.0202	2.5768	1.7989		2.5623	3.0661
H7	2.1411	1.1029	3.3147	2.0228	2.4026	2.5623		1.7989
H8	2.1538	1.1019	2.5768	2.0202	2.5623	3.0661	1.7989

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	110.879	C1	C2	H7	109.549
C1	C2	H8	110.616	C2	C1	F3	110.879
C2	C1	H5	109.549	C2	C1	H6	110.616
F3	C1	H5	108.266	F3	C1	H6	108.125
F4	C2	H7	108.266	F4	C2	H8	108.125
H5	C1	H6	109.353	H7	C2	H8	109.353

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.625
2	C	1.625
3	F	-0.520
4	F	-0.520
5	H	-0.553
6	H	-0.552
7	H	-0.553
8	H	-0.552

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	2.677	2.677
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.799	1.701	0.000
y	1.701	-26.336	0.000
z	0.000	0.000	-22.456

Traceless
	x	y	z
x	2.597	1.701	0.000
y	1.701	-4.209	0.000
z	0.000	0.000	1.612

Polar
3z²-r²	3.223
x²-y²	4.538
xy	1.701
xz	0.000
yz	0.000

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

	x	y	z
x	4.253	0.048	0.000
y	0.048	4.634	0.000
z	0.000	0.000	4.415

<r²> (average value of r²) Å²

<r²>	80.216
(<r²>)^1/2	8.956

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: B3PW91/Sadlej_pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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