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 PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-278.103016
Energy at 298.15K
HF Energy	-278.103016
Nuclear repulsion energy	124.512765

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 PBEPBEultrafine/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	2977	2943	0.00	254.78	0.07	0.13
2	A_g	1461	1444	0.00	15.30	0.73	0.84
3	A_g	1402	1386	0.00	4.37	0.66	0.80
4	A_g	1055	1043	0.00	5.29	0.39	0.57
5	A_g	1012	1000	0.00	9.66	0.60	0.75
6	A_g	443	438	0.00	3.67	0.51	0.67
7	A_u	3050	3015	48.96	0.00	0.00	0.00
8	A_u	1193	1180	2.39	0.00	0.00	0.00
9	A_u	799	790	0.00	0.00	0.00	0.00
10	A_u	111	110	12.97	0.00	0.00	0.00
11	B_g	3023	2989	0.00	134.06	0.75	0.86
12	B_g	1258	1243	0.00	16.65	0.75	0.86
13	B_g	1138	1125	0.00	4.43	0.75	0.86
14	B_u	2985	2951	60.15	0.00	0.00	0.00
15	B_u	1472	1455	3.21	0.00	0.00	0.00
16	B_u	1324	1309	6.78	0.00	0.00	0.00
17	B_u	1022	1010	202.86	0.00	0.00	0.00
18	B_u	270	267	19.38	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12996.2 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 12848.0 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 PBEPBEultrafine/TZVP

A	B	C
1.05661	0.12655	0.11818

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.427	0.630	0.000
C2	-0.427	-0.630	0.000
F3	-0.427	1.743	0.000
F4	0.427	-1.743	0.000
H5	1.060	0.675	0.900
H6	1.060	0.675	-0.900
H7	-1.060	-0.675	0.900
H8	-1.060	-0.675	-0.900

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5217	1.4034	2.3728	1.1009	1.1009	2.1733	2.1733
C2	1.5217		2.3728	1.4034	2.1733	2.1733	1.1009	1.1009
F3	1.4034	2.3728		3.5894	2.0398	2.0398	2.6567	2.6567
F4	2.3728	1.4034	3.5894		2.6567	2.6567	2.0398	2.0398
H5	1.1009	2.1733	2.0398	2.6567		1.7993	2.5134	3.0911
H6	1.1009	2.1733	2.0398	2.6567	1.7993		3.0911	2.5134
H7	2.1733	1.1009	2.6567	2.0398	2.5134	3.0911		1.7993
H8	2.1733	1.1009	2.6567	2.0398	3.0911	2.5134	1.7993

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	108.356	C1	C2	H7	110.914
C1	C2	H8	110.914	C2	C1	F3	108.356
C2	C1	H5	110.914	C2	C1	H6	110.914
F3	C1	H5	108.482	F3	C1	H6	108.482
F4	C2	H7	108.482	F4	C2	H8	108.482
H5	C1	H6	109.618	H7	C2	H8	109.618

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.036
2	C	-0.036
3	F	-0.213
4	F	-0.213
5	H	0.125
6	H	0.125
7	H	0.125
8	H	0.125

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	-22.389	3.058	0.000
y	3.058	-29.642	0.000
z	0.000	0.000	-21.833

Traceless
	x	y	z
x	3.348	3.058	0.000
y	3.058	-7.530	0.000
z	0.000	0.000	4.182

Polar
3z²-r²	8.364
x²-y²	7.252
xy	3.058
xz	0.000
yz	0.000

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

	x	y	z
x	4.074	-0.010	0.000
y	-0.010	4.204	0.000
z	0.000	0.000	3.808

<r²> (average value of r²) Å²

<r²>	89.855
(<r²>)^1/2	9.479

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-278.104822
Energy at 298.15K
HF Energy	-278.104822
Nuclear repulsion energy	126.474575

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 PBEPBEultrafine/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	3013	2979	13.57	110.45	0.72	0.84
2	A	2967	2934	39.18	231.83	0.02	0.03
3	A	1432	1416	0.09	1.91	0.55	0.71
4	A	1388	1372	13.76	5.14	0.62	0.77
5	A	1263	1248	1.13	18.98	0.72	0.84
6	A	1091	1079	0.02	0.79	0.10	0.19
7	A	1066	1054	86.44	3.69	0.65	0.79
8	A	842	832	28.39	4.61	0.29	0.45
9	A	317	313	0.35	0.71	0.36	0.53
10	A	152	151	3.68	0.15	0.67	0.80
11	B	3027	2993	36.89	12.32	0.75	0.86
12	B	2957	2923	8.82	42.54	0.75	0.86
13	B	1430	1413	10.34	12.18	0.75	0.86
14	B	1357	1341	7.63	1.35	0.75	0.86
15	B	1218	1204	3.09	5.03	0.75	0.86
16	B	1040	1028	53.78	3.47	0.75	0.86
17	B	870	860	46.66	4.09	0.75	0.86
18	B	481	476	15.05	0.79	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12954.8 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 12807.1 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 PBEPBEultrafine/TZVP

A	B	C
0.57658	0.16185	0.14222

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.704	0.509
C2	-0.268	-0.704	0.509
F3	-0.268	1.453	-0.546
F4	0.268	-1.453	-0.546
H5	-0.009	1.197	1.457
H6	1.365	0.701	0.403
H7	0.009	-1.197	1.457
H8	-1.365	-0.701	0.403

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5062	1.4009	2.4004	1.1040	1.1018	2.1400	2.1570
C2	1.5062		2.4004	1.4009	2.1400	2.1570	1.1040	1.1018
F3	1.4009	2.4004		2.9543	2.0354	2.0334	3.3332	2.5963
F4	2.4004	1.4009	2.9543		3.3332	2.5963	2.0354	2.0334
H5	1.1040	2.1400	2.0354	3.3332		1.8012	2.3950	2.5600
H6	1.1018	2.1570	2.0334	2.5963	1.8012		2.5600	3.0692
H7	2.1400	1.1040	3.3332	2.0354	2.3950	2.5600		1.8012
H8	2.1570	1.1018	2.5963	2.0334	2.5600	3.0692	1.8012

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	111.276	C1	C2	H7	109.174
C1	C2	H8	110.645	C2	C1	F3	111.276
C2	C1	H5	109.174	C2	C1	H6	110.645
F3	C1	H5	108.119	F3	C1	H6	108.088
F4	C2	H7	108.119	F4	C2	H8	108.088
H5	C1	H6	109.486	H7	C2	H8	109.486

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.029
2	C	-0.029
3	F	-0.207
4	F	-0.207
5	H	0.108
6	H	0.128
7	H	0.108
8	H	0.128

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	2.726	2.726
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.016	1.692	0.000
y	1.692	-26.685	0.000
z	0.000	0.000	-22.652

Traceless
	x	y	z
x	2.653	1.692	0.000
y	1.692	-4.351	0.000
z	0.000	0.000	1.699

Polar
3z²-r²	3.397
x²-y²	4.669
xy	1.692
xz	0.000
yz	0.000

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

	x	y	z
x	3.946	0.048	0.000
y	0.048	4.245	0.000
z	0.000	0.000	4.080

<r²> (average value of r²) Å²

<r²>	81.559
(<r²>)^1/2	9.031

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

using model chemistry: PBEPBEultrafine/TZVP

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: PBEPBEultrafine/TZVP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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