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 TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-278.403127
Energy at 298.15K
HF Energy	-278.403127
Nuclear repulsion energy	125.179660

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 TPSSh/aug-cc-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_g	3047	2941	0.00	257.45	0.05	0.10
2	A_g	1519	1467	0.00	7.52	0.72	0.84
3	A_g	1435	1385	0.00	2.19	0.50	0.67
4	A_g	1075	1038	0.00	6.69	0.30	0.46
5	A_g	1041	1005	0.00	10.39	0.45	0.62
6	A_g	448	433	0.00	2.74	0.35	0.52
7	A_u	3118	3009	44.85	0.00	0.00	0.00
8	A_u	1225	1182	4.14	0.00	0.00	0.00
9	A_u	804	776	0.02	0.00	0.00	0.00
10	A_u	108	105	12.61	0.00	0.00	0.00
11	B_g	3091	2983	0.00	113.78	0.75	0.86
12	B_g	1299	1253	0.00	6.59	0.75	0.86
13	B_g	1168	1128	0.00	1.45	0.75	0.86
14	B_u	3052	2946	57.61	0.00	0.00	0.00
15	B_u	1529	1475	2.93	0.00	0.00	0.00
16	B_u	1354	1307	7.11	0.00	0.00	0.00
17	B_u	1050	1014	219.43	0.00	0.00	0.00
18	B_u	268	258	19.06	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13315.1 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 12851.7 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 TPSSh/aug-cc-pVTZ

A	B	C
1.06208	0.12811	0.11954

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.428	0.627	0.000
C2	-0.428	-0.627	0.000
F3	-0.428	1.732	0.000
F4	0.428	-1.732	0.000
H5	1.052	0.680	0.894
H6	1.052	0.680	-0.894
H7	-1.052	-0.680	0.894
H8	-1.052	-0.680	-0.894

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5180	1.3968	2.3587	1.0915	1.0915	2.1673	2.1673
C2	1.5180		2.3587	1.3968	2.1673	2.1673	1.0915	1.0915
F3	1.3968	2.3587		3.5671	2.0230	2.0230	2.6469	2.6469
F4	2.3587	1.3968	3.5671		2.6469	2.6469	2.0230	2.0230
H5	1.0915	2.1673	2.0230	2.6469		1.7875	2.5055	3.0778
H6	1.0915	2.1673	2.0230	2.6469	1.7875		3.0778	2.5055
H7	2.1673	1.0915	2.6469	2.0230	2.5055	3.0778		1.7875
H8	2.1673	1.0915	2.6469	2.0230	3.0778	2.5055	1.7875

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	107.962	C1	C2	H7	111.256
C1	C2	H8	111.256	C2	C1	F3	107.962
C2	C1	H5	111.256	C2	C1	H6	111.256
F3	C1	H5	108.155	F3	C1	H6	108.155
F4	C2	H7	108.155	F4	C2	H8	108.155
H5	C1	H6	109.935	H7	C2	H8	109.935

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.178
2	C	0.178
3	F	-0.423
4	F	-0.423
5	H	0.122
6	H	0.122
7	H	0.122
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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	4.490	-0.064	0.000
y	-0.064	4.765	0.000
z	0.000	0.000	4.098

<r²> (average value of r²) Å²

<r²>	88.905
(<r²>)^1/2	9.429

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-278.404632
Energy at 298.15K
HF Energy	-278.404632
Nuclear repulsion energy	127.205742

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 TPSSh/aug-cc-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	3084	2976	12.01	94.57	0.71	0.83
2	A	3039	2933	41.83	239.17	0.01	0.02
3	A	1493	1441	0.80	1.52	0.68	0.81
4	A	1426	1376	8.49	1.30	0.29	0.45
5	A	1295	1250	2.80	8.51	0.65	0.79
6	A	1123	1083	1.36	1.41	0.02	0.04
7	A	1095	1056	93.24	3.40	0.61	0.76
8	A	860	830	23.61	6.57	0.15	0.26
9	A	315	304	0.45	0.44	0.30	0.46
10	A	146	141	3.60	0.13	0.75	0.86
11	B	3098	2990	35.36	11.18	0.75	0.86
12	B	3027	2922	8.28	36.47	0.75	0.86
13	B	1491	1439	7.60	7.03	0.75	0.86
14	B	1396	1347	7.91	0.02	0.75	0.86
15	B	1253	1209	6.21	2.04	0.75	0.86
16	B	1072	1034	54.66	3.59	0.75	0.86
17	B	895	864	48.96	2.79	0.75	0.86
18	B	485	468	15.85	0.48	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13294.6 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 12831.9 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 TPSSh/aug-cc-pVTZ

A	B	C
0.57839	0.16463	0.14443

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.703	0.511
C2	-0.269	-0.703	0.511
F3	-0.269	1.437	-0.545
F4	0.269	-1.437	-0.545
H5	-0.010	1.205	1.442
H6	1.356	0.706	0.398
H7	0.010	-1.205	1.442
H8	-1.356	-0.706	0.398

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5052	1.3943	2.3858	1.0943	1.0921	2.1386	2.1536
C2	1.5052		2.3858	1.3943	2.1386	2.1536	1.0943	1.0921
F3	1.3943	2.3858		2.9232	2.0176	2.0155	3.3174	2.5807
F4	2.3858	1.3943	2.9232		3.3174	2.5807	2.0176	2.0155
H5	1.0943	2.1386	2.0176	3.3174		1.7903	2.4098	2.5599
H6	1.0921	2.1536	2.0155	2.5807	1.7903		2.5599	3.0569
H7	2.1386	1.0943	3.3174	2.0176	2.4098	2.5599		1.7903
H8	2.1536	1.0921	2.5807	2.0155	2.5599	3.0569	1.7903

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	110.686	C1	C2	H7	109.698
C1	C2	H8	111.024	C2	C1	F3	110.686
C2	C1	H5	109.698	C2	C1	H6	111.024
F3	C1	H5	107.731	F3	C1	H6	107.695
F4	C2	H7	107.731	F4	C2	H8	107.695
H5	C1	H6	109.932	H7	C2	H8	109.932

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.164
2	C	0.164
3	F	-0.416
4	F	-0.416
5	H	0.131
6	H	0.121
7	H	0.131
8	H	0.121

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	2.705	2.705
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	4.269	0.042	0.000
y	0.042	4.709	0.000
z	0.000	0.000	4.479

<r²> (average value of r²) Å²

<r²>	80.519
(<r²>)^1/2	8.973

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

using model chemistry: TPSSh/aug-cc-pVTZ

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: TPSSh/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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