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 B2PLYP/6-311G**

	hartrees
Energy at 0K	-278.142438
Energy at 298.15K
HF Energy	-277.915332
Nuclear repulsion energy	125.533864

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 B2PLYP/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	3084	3084	0.00	217.77	0.08	0.15
2	A_g	1535	1535	0.00	16.11	0.74	0.85
3	A_g	1479	1479	0.00	3.04	0.37	0.54
4	A_g	1103	1103	0.00	7.44	0.43	0.60
5	A_g	1071	1071	0.00	8.29	0.59	0.74
6	A_g	461	461	0.00	3.09	0.50	0.66
7	A_u	3159	3159	59.28	0.00	0.00	0.00
8	A_u	1251	1251	4.33	0.00	0.00	0.00
9	A_u	835	835	0.12	0.00	0.00	0.00
10	A_u	128	128	13.85	0.00	0.00	0.00
11	B_g	3133	3133	0.00	126.15	0.75	0.86
12	B_g	1315	1315	0.00	13.70	0.75	0.86
13	B_g	1195	1195	0.00	4.30	0.75	0.86
14	B_u	3089	3089	61.47	0.00	0.00	0.00
15	B_u	1543	1543	2.13	0.00	0.00	0.00
16	B_u	1384	1384	12.60	0.00	0.00	0.00
17	B_u	1079	1079	199.09	0.00	0.00	0.00
18	B_u	281	281	20.48	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13563.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13563.0 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 B2PLYP/6-311G**

A	B	C
1.06786	0.12885	0.12024

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

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.627	0.000
C2	-0.426	-0.627	0.000
F3	-0.426	1.727	0.000
F4	0.426	-1.727	0.000
H5	1.052	0.668	0.892
H6	1.052	0.668	-0.892
H7	-1.052	-0.668	0.892
H8	-1.052	-0.668	-0.892

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5153	1.3910	2.3533	1.0909	1.0909	2.1577	2.1577
C2	1.5153		2.3533	1.3910	2.1577	2.1577	1.0909	1.0909
F3	1.3910	2.3533		3.5567	2.0253	2.0253	2.6308	2.6308
F4	2.3533	1.3910	3.5567		2.6308	2.6308	2.0253	2.0253
H5	1.0909	2.1577	2.0253	2.6308		1.7843	2.4923	3.0652
H6	1.0909	2.1577	2.0253	2.6308	1.7843		3.0652	2.4923
H7	2.1577	1.0909	2.6308	2.0253	2.4923	3.0652		1.7843
H8	2.1577	1.0909	2.6308	2.0253	3.0652	2.4923	1.7843

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	108.066	C1	C2	H7	110.716
C1	C2	H8	110.716	C2	C1	F3	108.066
C2	C1	H5	110.716	C2	C1	H6	110.716
F3	C1	H5	108.776	F3	C1	H6	108.776
F4	C2	H7	108.776	F4	C2	H8	108.776
H5	C1	H6	109.730	H7	C2	H8	109.730

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.077
2	C	0.077
3	F	-0.285
4	F	-0.285
5	H	0.104
6	H	0.104
7	H	0.104
8	H	0.104

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	-22.058	2.855	0.000
y	2.855	-29.218	0.000
z	0.000	0.000	-21.523

Traceless
	x	y	z
x	3.313	2.855	0.000
y	2.855	-7.427	0.000
z	0.000	0.000	4.115

Polar
3z²-r²	8.229
x²-y²	7.160
xy	2.855
xz	0.000
yz	0.000

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

	x	y	z
x	3.628	0.016	0.000
y	0.016	3.628	0.000
z	0.000	0.000	3.369

<r²> (average value of r²) Å²

<r²>	88.365
(<r²>)^1/2	9.400

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-311G**

	hartrees
Energy at 0K	-278.142904
Energy at 298.15K
HF Energy	-277.915576
Nuclear repulsion energy	127.655825

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 B2PLYP/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	3125	3125	18.14	100.31	0.73	0.84
2	A	3074	3074	38.74	189.64	0.02	0.04
3	A	1510	1510	0.02	1.60	0.73	0.85
4	A	1465	1465	15.81	3.69	0.36	0.53
5	A	1320	1320	1.80	16.83	0.72	0.84
6	A	1145	1145	0.12	0.93	0.09	0.17
7	A	1124	1124	82.94	4.23	0.74	0.85
8	A	883	883	29.45	5.01	0.24	0.39
9	A	328	328	0.29	0.43	0.41	0.58
10	A	152	152	3.79	0.08	0.75	0.86
11	B	3138	3138	44.35	13.20	0.75	0.86
12	B	3063	3063	13.63	39.39	0.75	0.86
13	B	1507	1507	8.13	12.26	0.75	0.86
14	B	1426	1426	9.67	0.85	0.75	0.86
15	B	1278	1278	5.33	4.84	0.75	0.86
16	B	1097	1097	43.18	3.48	0.75	0.86
17	B	915	915	45.66	3.56	0.75	0.86
18	B	499	499	17.41	0.69	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13524.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13524.6 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 B2PLYP/6-311G**

A	B	C
0.57694	0.16701	0.14603

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

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.703	0.512
C2	-0.267	-0.703	0.512
F3	-0.267	1.424	-0.547
F4	0.267	-1.424	-0.547
H5	-0.012	1.203	1.443
H6	1.354	0.695	0.407
H7	0.012	-1.203	1.443
H8	-1.354	-0.695	0.407

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5038	1.3887	2.3761	1.0937	1.0917	2.1368	2.1430
C2	1.5038		2.3761	1.3887	2.1368	2.1430	1.0937	1.0917
F3	1.3887	2.3761		2.8981	2.0189	2.0178	3.3083	2.5652
F4	2.3761	1.3887	2.8981		3.3083	2.5652	2.0189	2.0178
H5	1.0937	2.1368	2.0189	3.3083		1.7888	2.4069	2.5449
H6	1.0917	2.1430	2.0178	2.5652	1.7888		2.5449	3.0435
H7	2.1368	1.0937	3.3083	2.0189	2.4069	2.5449		1.7888
H8	2.1430	1.0917	2.5652	2.0178	2.5449	3.0435	1.7888

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	110.402	C1	C2	H7	109.686
C1	C2	H8	110.301	C2	C1	F3	110.402
C2	C1	H5	109.686	C2	C1	H6	110.301
F3	C1	H5	108.254	F3	C1	H6	108.283
F4	C2	H7	108.254	F4	C2	H8	108.283
H5	C1	H6	109.878	H7	C2	H8	109.878

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.083
2	C	0.083
3	F	-0.280
4	F	-0.280
5	H	0.091
6	H	0.106
7	H	0.091
8	H	0.106

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	2.699	2.699
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.696	1.553	0.000
y	1.553	-26.234	0.000
z	0.000	0.000	-22.247

Traceless
	x	y	z
x	2.544	1.553	0.000
y	1.553	-4.262	0.000
z	0.000	0.000	1.718

Polar
3z²-r²	3.436
x²-y²	4.538
xy	1.553
xz	0.000
yz	0.000

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

	x	y	z
x	3.492	0.053	0.000
y	0.053	3.670	0.000
z	0.000	0.000	3.562

<r²> (average value of r²) Å²

<r²>	79.756
(<r²>)^1/2	8.931

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

using model chemistry: B2PLYP/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: B2PLYP/6-311G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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