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 HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-278.102520
Energy at 298.15K
HF Energy	-278.102520
Nuclear repulsion energy	125.915113

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 HSEh1PBE/6-311G**

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	3068	2946	0.00	226.92	0.08	0.15
2	A_g	1515	1455	0.00	16.57	0.74	0.85
3	A_g	1464	1406	0.00	3.06	0.41	0.58
4	A_g	1105	1061	0.00	7.33	0.51	0.67
5	A_g	1086	1043	0.00	7.04	0.57	0.72
6	A_g	463	445	0.00	2.98	0.52	0.68
7	A_u	3142	3018	57.86	0.00	0.00	0.00
8	A_u	1240	1191	4.01	0.00	0.00	0.00
9	A_u	825	792	0.01	0.00	0.00	0.00
10	A_u	123	118	13.26	0.00	0.00	0.00
11	B_g	3115	2992	0.00	132.28	0.75	0.86
12	B_g	1302	1251	0.00	14.12	0.75	0.86
13	B_g	1182	1135	0.00	3.87	0.75	0.86
14	B_u	3074	2952	62.37	0.00	0.00	0.00
15	B_u	1523	1463	3.02	0.00	0.00	0.00
16	B_u	1367	1313	9.90	0.00	0.00	0.00
17	B_u	1098	1055	208.48	0.00	0.00	0.00
18	B_u	277	266	19.54	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13484.3 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 12950.3 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 HSEh1PBE/6-311G**

A	B	C
1.07333	0.12969	0.12105

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.626	0.000
C2	-0.423	-0.626	0.000
F3	-0.423	1.721	0.000
F4	0.423	-1.721	0.000
H5	1.053	0.666	0.893
H6	1.053	0.666	-0.893
H7	-1.053	-0.666	0.893
H8	-1.053	-0.666	-0.893

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5109	1.3836	2.3467	1.0933	1.0933	2.1551	2.1551
C2	1.5109		2.3467	1.3836	2.1551	2.1551	1.0933	1.0933
F3	1.3836	2.3467		3.5440	2.0218	2.0218	2.6250	2.6250
F4	2.3467	1.3836	3.5440		2.6250	2.6250	2.0218	2.0218
H5	1.0933	2.1551	2.0218	2.6250		1.7852	2.4920	3.0654
H6	1.0933	2.1551	2.0218	2.6250	1.7852		3.0654	2.4920
H7	2.1551	1.0933	2.6250	2.0218	2.4920	3.0654		1.7852
H8	2.1551	1.0933	2.6250	2.0218	3.0654	2.4920	1.7852

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	108.254	C1	C2	H7	110.675
C1	C2	H8	110.675	C2	C1	F3	108.254
C2	C1	H5	110.675	C2	C1	H6	110.675
F3	C1	H5	108.865	F3	C1	H6	108.865
F4	C2	H7	108.865	F4	C2	H8	108.865
H5	C1	H6	109.460	H7	C2	H8	109.460

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.032
2	C	0.032
3	F	-0.272
4	F	-0.272
5	H	0.120
6	H	0.120
7	H	0.120
8	H	0.120

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	-21.882	2.809	0.000
y	2.809	-28.911	0.000
z	0.000	0.000	-21.357

Traceless
	x	y	z
x	3.252	2.809	0.000
y	2.809	-7.292	0.000
z	0.000	0.000	4.040

Polar
3z²-r²	8.080
x²-y²	7.029
xy	2.809
xz	0.000
yz	0.000

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

	x	y	z
x	3.661	0.047	0.000
y	0.047	3.641	0.000
z	0.000	0.000	3.403

<r²> (average value of r²) Å²

<r²>	87.785
(<r²>)^1/2	9.369

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-278.103401
Energy at 298.15K
HF Energy	-278.103401
Nuclear repulsion energy	127.978575

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 HSEh1PBE/6-311G**

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	3109	2986	19.28	101.88	0.74	0.85
2	A	3061	2940	35.40	198.99	0.02	0.04
3	A	1488	1429	0.02	1.54	0.69	0.82
4	A	1450	1392	17.06	3.81	0.42	0.59
5	A	1311	1260	2.36	16.74	0.72	0.84
6	A	1137	1092	61.60	2.48	0.57	0.73
7	A	1134	1089	28.81	2.15	0.59	0.74
8	A	885	850	26.18	4.50	0.28	0.43
9	A	327	314	0.37	0.44	0.42	0.59
10	A	151	145	3.70	0.07	0.74	0.85
11	B	3122	2999	42.32	14.03	0.75	0.86
12	B	3050	2929	13.45	39.28	0.75	0.86
13	B	1485	1426	9.92	12.41	0.75	0.86
14	B	1407	1351	8.20	0.93	0.75	0.86
15	B	1269	1219	5.93	4.77	0.75	0.86
16	B	1105	1062	53.61	3.48	0.75	0.86
17	B	912	876	41.01	3.22	0.75	0.86
18	B	496	476	16.45	0.65	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13449.3 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 12916.7 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 HSEh1PBE/6-311G**

A	B	C
0.58372	0.16718	0.14650

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.701	0.507
C2	-0.266	-0.701	0.507
F3	-0.266	1.425	-0.543
F4	0.266	-1.425	-0.543
H5	-0.010	1.198	1.444
H6	1.355	0.693	0.403
H7	0.010	-1.198	1.444
H8	-1.355	-0.693	0.403

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4986	1.3817	2.3703	1.0958	1.0941	2.1325	2.1397
C2	1.4986		2.3703	1.3817	2.1325	2.1397	1.0958	1.0941
F3	1.3817	2.3703		2.8984	2.0159	2.0144	3.3015	2.5619
F4	2.3703	1.3817	2.8984		3.3015	2.5619	2.0159	2.0144
H5	1.0958	2.1325	2.0159	3.3015		1.7889	2.3959	2.5430
H6	1.0941	2.1397	2.0144	2.5619	1.7889		2.5430	3.0434
H7	2.1325	1.0958	3.3015	2.0159	2.3959	2.5430		1.7889
H8	2.1397	1.0941	2.5619	2.0144	2.5430	3.0434	1.7889

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	110.695	C1	C2	H7	109.585
C1	C2	H8	110.263	C2	C1	F3	110.695
C2	C1	H5	109.585	C2	C1	H6	110.263
F3	C1	H5	108.364	F3	C1	H6	108.349
F4	C2	H7	108.364	F4	C2	H8	108.349
H5	C1	H6	109.548	H7	C2	H8	109.548

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.039
2	C	0.039
3	F	-0.268
4	F	-0.268
5	H	0.107
6	H	0.123
7	H	0.107
8	H	0.123

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	2.653	2.653
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.521	1.538	0.000
y	1.538	-26.015	0.000
z	0.000	0.000	-22.087

Traceless
	x	y	z
x	2.530	1.538	0.000
y	1.538	-4.211	0.000
z	0.000	0.000	1.681

Polar
3z²-r²	3.363
x²-y²	4.494
xy	1.538
xz	0.000
yz	0.000

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

	x	y	z
x	3.527	0.071	0.000
y	0.071	3.714	0.000
z	0.000	0.000	3.576

<r²> (average value of r²) Å²

<r²>	79.419
(<r²>)^1/2	8.912

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

	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: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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