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 wB97X-D/6-311G*

	hartrees
Energy at 0K	-278.281058
Energy at 298.15K
HF Energy	-278.281058
Nuclear repulsion energy	125.815723

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 wB97X-D/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	3076	3076	0.00	210.88	0.09	0.16
2	A_g	1541	1541	0.00	17.14	0.75	0.85
3	A_g	1488	1488	0.00	3.56	0.42	0.59
4	A_g	1101	1101	0.00	7.85	0.48	0.65
5	A_g	1083	1083	0.00	7.32	0.58	0.73
6	A_g	465	465	0.00	3.00	0.52	0.68
7	A_u	3150	3150	71.96	0.00	0.00	0.00
8	A_u	1259	1259	4.36	0.00	0.00	0.00
9	A_u	830	830	0.10	0.00	0.00	0.00
10	A_u	129	129	13.90	0.00	0.00	0.00
11	B_g	3124	3124	0.00	130.38	0.75	0.86
12	B_g	1322	1322	0.00	15.80	0.75	0.86
13	B_g	1196	1196	0.00	4.01	0.75	0.86
14	B_u	3080	3080	72.56	0.00	0.00	0.00
15	B_u	1549	1549	3.08	0.00	0.00	0.00
16	B_u	1386	1386	11.96	0.00	0.00	0.00
17	B_u	1092	1092	218.80	0.00	0.00	0.00
18	B_u	286	286	20.54	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13578.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13578.3 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 wB97X-D/6-311G*

A	B	C
1.07216	0.12939	0.12077

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.628	0.000
C2	-0.423	-0.628	0.000
F3	-0.423	1.722	0.000
F4	0.423	-1.722	0.000
H5	1.052	0.672	0.893
H6	1.052	0.672	-0.893
H7	-1.052	-0.672	0.893
H8	-1.052	-0.672	-0.893

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5145	1.3840	2.3503	1.0926	1.0926	2.1591	2.1591
C2	1.5145		2.3503	1.3840	2.1591	2.1591	1.0926	1.0926
F3	1.3840	2.3503		3.5475	2.0194	2.0194	2.6312	2.6312
F4	2.3503	1.3840	3.5475		2.6312	2.6312	2.0194	2.0194
H5	1.0926	2.1591	2.0194	2.6312		1.7853	2.4960	3.0687
H6	1.0926	2.1591	2.0194	2.6312	1.7853		3.0687	2.4960
H7	2.1591	1.0926	2.6312	2.0194	2.4960	3.0687		1.7853
H8	2.1591	1.0926	2.6312	2.0194	3.0687	2.4960	1.7853

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	108.278	C1	C2	H7	110.783
C1	C2	H8	110.783	C2	C1	F3	108.278
C2	C1	H5	110.783	C2	C1	H6	110.783
F3	C1	H5	108.683	F3	C1	H6	108.683
F4	C2	H7	108.683	F4	C2	H8	108.683
H5	C1	H6	109.570	H7	C2	H8	109.570

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.147
2	C	-0.147
3	F	-0.272
4	F	-0.272
5	H	0.209
6	H	0.209
7	H	0.209
8	H	0.209

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	-21.864	2.897	0.000
y	2.897	-29.120	0.000
z	0.000	0.000	-21.260

Traceless
	x	y	z
x	3.326	2.897	0.000
y	2.897	-7.558	0.000
z	0.000	0.000	4.232

Polar
3z²-r²	8.464
x²-y²	7.256
xy	2.897
xz	0.000
yz	0.000

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

	x	y	z
x	3.583	0.036	0.000
y	0.036	3.530	0.000
z	0.000	0.000	3.347

<r²> (average value of r²) Å²

<r²>	87.969
(<r²>)^1/2	9.379

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-311G*

	hartrees
Energy at 0K	-278.281660
Energy at 298.15K
HF Energy	-278.281660
Nuclear repulsion energy	127.869850

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 wB97X-D/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	3117	3117	22.43	102.06	0.74	0.85
2	A	3068	3068	42.00	182.46	0.02	0.05
3	A	1518	1518	0.05	1.70	0.74	0.85
4	A	1471	1471	17.83	4.20	0.41	0.58
5	A	1329	1329	2.49	18.16	0.72	0.84
6	A	1149	1149	5.03	0.84	0.07	0.14
7	A	1131	1131	87.90	4.11	0.75	0.86
8	A	886	886	28.63	4.77	0.28	0.43
9	A	332	332	0.33	0.45	0.40	0.57
10	A	153	153	3.95	0.06	0.74	0.85
11	B	3130	3130	53.17	13.47	0.75	0.86
12	B	3057	3057	17.47	39.72	0.75	0.86
13	B	1516	1516	8.84	12.78	0.75	0.86
14	B	1430	1430	10.62	1.11	0.75	0.86
15	B	1283	1283	5.42	5.33	0.75	0.86
16	B	1107	1107	51.34	3.42	0.75	0.86
17	B	919	919	46.49	3.49	0.75	0.86
18	B	505	505	17.37	0.68	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13550.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13550.8 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 wB97X-D/6-311G*

A	B	C
0.58409	0.16658	0.14609

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.703	0.507
C2	-0.266	-0.703	0.507
F3	-0.266	1.427	-0.543
F4	0.266	-1.427	-0.543
H5	-0.011	1.203	1.441
H6	1.354	0.699	0.402
H7	0.011	-1.203	1.441
H8	-1.354	-0.699	0.402

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5027	1.3819	2.3742	1.0950	1.0933	2.1372	2.1449
C2	1.5027		2.3742	1.3819	2.1372	2.1449	1.0950	1.0933
F3	1.3819	2.3742		2.9029	2.0126	2.0120	3.3055	2.5678
F4	2.3742	1.3819	2.9029		3.3055	2.5678	2.0126	2.0120
H5	1.0950	2.1372	2.0126	3.3055		1.7883	2.4054	2.5494
H6	1.0933	2.1449	2.0120	2.5678	1.7883		2.5494	3.0477
H7	2.1372	1.0950	3.3055	2.0126	2.4054	2.5494		1.7883
H8	2.1449	1.0933	2.5678	2.0120	2.5494	3.0477	1.7883

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	110.711	C1	C2	H7	109.717
C1	C2	H8	110.430	C2	C1	F3	110.711
C2	C1	H5	109.717	C2	C1	H6	110.430
F3	C1	H5	108.129	F3	C1	H6	108.194
F4	C2	H7	108.129	F4	C2	H8	108.194
H5	C1	H6	109.610	H7	C2	H8	109.610

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.142
2	C	-0.142
3	F	-0.268
4	F	-0.268
5	H	0.197
6	H	0.212
7	H	0.197
8	H	0.212

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	2.736	2.736
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.457	1.571	0.000
y	1.571	-26.133	0.000
z	0.000	0.000	-22.049

Traceless
	x	y	z
x	2.634	1.571	0.000
y	1.571	-4.380	0.000
z	0.000	0.000	1.745

Polar
3z²-r²	3.491
x²-y²	4.676
xy	1.571
xz	0.000
yz	0.000

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

	x	y	z
x	3.457	0.057	0.000
y	0.057	3.595	0.000
z	0.000	0.000	3.500

<r²> (average value of r²) Å²

<r²>	79.594
(<r²>)^1/2	8.922

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

using model chemistry: wB97X-D/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: wB97X-D/6-311G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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