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/cc-pVDZ

	hartrees
Energy at 0K	-278.034418
Energy at 298.15K
HF Energy	-278.034418
Nuclear repulsion energy	125.785523

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/cc-pVDZ

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	3064	2948	0.00	240.98	0.08	0.15
2	A_g	1491	1434	0.00	19.90	0.72	0.84
3	A_g	1448	1393	0.00	3.57	0.42	0.59
4	A_g	1111	1069	0.00	9.30	0.63	0.77
5	A_g	1092	1051	0.00	5.63	0.40	0.58
6	A_g	462	445	0.00	2.91	0.53	0.70
7	A_u	3140	3020	60.58	0.00	0.00	0.00
8	A_u	1219	1172	3.47	0.00	0.00	0.00
9	A_u	814	783	0.01	0.00	0.00	0.00
10	A_u	117	113	11.92	0.00	0.00	0.00
11	B_g	3113	2995	0.00	147.50	0.75	0.86
12	B_g	1288	1239	0.00	14.13	0.75	0.86
13	B_g	1167	1123	0.00	4.78	0.75	0.86
14	B_u	3068	2952	63.08	0.00	0.00	0.00
15	B_u	1501	1443	1.84	0.00	0.00	0.00
16	B_u	1343	1292	14.02	0.00	0.00	0.00
17	B_u	1111	1068	202.17	0.00	0.00	0.00
18	B_u	272	261	17.25	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13410.4 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 12899.5 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/cc-pVDZ

A	B	C
1.07011	0.12952	0.12091

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.421	0.627	0.000
C2	-0.421	-0.627	0.000
F3	-0.421	1.722	0.000
F4	0.421	-1.722	0.000
H5	1.062	0.663	0.896
H6	1.062	0.663	-0.896
H7	-1.062	-0.663	0.896
H8	-1.062	-0.663	-0.896

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5115	1.3813	2.3493	1.1023	1.1023	2.1605	2.1605
C2	1.5115		2.3493	1.3813	2.1605	2.1605	1.1023	1.1023
F3	1.3813	2.3493		3.5454	2.0309	2.0309	2.6270	2.6270
F4	2.3493	1.3813	3.5454		2.6270	2.6270	2.0309	2.0309
H5	1.1023	2.1605	2.0309	2.6270		1.7929	2.5033	3.0791
H6	1.1023	2.1605	2.0309	2.6270	1.7929		3.0791	2.5033
H7	2.1605	1.1023	2.6270	2.0309	2.5033	3.0791		1.7929
H8	2.1605	1.1023	2.6270	2.0309	3.0791	2.5033	1.7929

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	108.527	C1	C2	H7	110.525
C1	C2	H8	110.525	C2	C1	F3	108.527
C2	C1	H5	110.525	C2	C1	H6	110.525
F3	C1	H5	109.203	F3	C1	H6	109.203
F4	C2	H7	109.203	F4	C2	H8	109.203
H5	C1	H6	108.833	H7	C2	H8	108.833

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.154
2	C	0.154
3	F	-0.248
4	F	-0.248
5	H	0.047
6	H	0.047
7	H	0.047
8	H	0.047

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	-21.704	2.550	0.000
y	2.550	-28.354	0.000
z	0.000	0.000	-21.349

Traceless
	x	y	z
x	3.147	2.550	0.000
y	2.550	-6.827	0.000
z	0.000	0.000	3.680

Polar
3z²-r²	7.361
x²-y²	6.650
xy	2.550
xz	0.000
yz	0.000

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

	x	y	z
x	3.603	0.062	0.000
y	0.062	3.526	0.000
z	0.000	0.000	3.378

<r²> (average value of r²) Å²

<r²>	87.765
(<r²>)^1/2	9.368

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-278.035333
Energy at 298.15K
HF Energy	-278.035333
Nuclear repulsion energy	127.795871

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/cc-pVDZ

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	3110	2991	21.46	112.19	0.74	0.85
2	A	3059	2943	34.69	207.64	0.03	0.05
3	A	1466	1410	0.81	1.83	0.60	0.75
4	A	1439	1384	20.06	3.75	0.46	0.63
5	A	1298	1249	2.26	17.73	0.71	0.83
6	A	1146	1102	86.35	4.10	0.75	0.86
7	A	1125	1082	1.01	1.02	0.14	0.24
8	A	886	852	24.85	4.85	0.30	0.46
9	A	322	310	0.35	0.35	0.44	0.61
10	A	147	142	3.35	0.06	0.75	0.86
11	B	3123	3004	44.01	16.10	0.75	0.86
12	B	3047	2931	14.98	41.28	0.75	0.86
13	B	1461	1405	8.33	14.94	0.75	0.86
14	B	1390	1337	11.42	0.91	0.75	0.86
15	B	1254	1206	6.96	5.00	0.75	0.86
16	B	1108	1066	54.55	3.59	0.75	0.86
17	B	909	875	35.44	3.08	0.75	0.86
18	B	490	471	14.72	0.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13389.7 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 12879.6 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 HSEh1PBE/cc-pVDZ

A	B	C
0.58326	0.16662	0.14612

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.702	0.505
C2	-0.265	-0.702	0.505
F3	-0.265	1.427	-0.543
F4	0.265	-1.427	-0.543
H5	-0.007	1.198	1.453
H6	1.363	0.692	0.405
H7	0.007	-1.198	1.453
H8	-1.363	-0.692	0.405

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5002	1.3801	2.3727	1.1041	1.1029	2.1386	2.1455
C2	1.5002		2.3727	1.3801	2.1386	2.1455	1.1041	1.1029
F3	1.3801	2.3727		2.9032	2.0253	2.0228	3.3087	2.5681
F4	2.3727	1.3801	2.9032		3.3087	2.5681	2.0253	2.0228
H5	1.1041	2.1386	2.0253	3.3087		1.7976	2.3957	2.5510
H6	1.1029	2.1455	2.0228	2.5681	1.7976		2.5510	3.0577
H7	2.1386	1.1041	3.3087	2.0253	2.3957	2.5510		1.7976
H8	2.1455	1.1029	2.5681	2.0228	2.5510	3.0577	1.7976

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	110.855	C1	C2	H7	109.469
C1	C2	H8	110.089	C2	C1	F3	110.855
C2	C1	H5	109.469	C2	C1	H6	110.089
F3	C1	H5	108.716	F3	C1	H6	108.596
F4	C2	H7	108.716	F4	C2	H8	108.596
H5	C1	H6	109.077	H7	C2	H8	109.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.162
2	C	0.162
3	F	-0.245
4	F	-0.245
5	H	0.034
6	H	0.049
7	H	0.034
8	H	0.049

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	2.476	2.476
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.439	1.434	0.000
y	1.434	-25.698	0.000
z	0.000	0.000	-21.944

Traceless
	x	y	z
x	2.382	1.434	0.000
y	1.434	-4.007	0.000
z	0.000	0.000	1.624

Polar
3z²-r²	3.249
x²-y²	4.259
xy	1.434
xz	0.000
yz	0.000

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

	x	y	z
x	3.481	0.077	0.000
y	0.077	3.642	0.000
z	0.000	0.000	3.516

<r²> (average value of r²) Å²

<r²>	79.518
(<r²>)^1/2	8.917

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

using model chemistry: HSEh1PBE/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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