CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H anti	¹A_g
1	2	no	C2 gauche	¹A

Conformer 1 (C2H anti)

Jump to S1C2

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-278.223252
Energy at 298.15K
HF Energy	-278.223252
Nuclear repulsion energy	123.131943

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/6-31G

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	3098	2980	0.00	216.53	0.09	0.16
2	A_g	1566	1507	0.00	25.13	0.72	0.84
3	A_g	1456	1401	0.00	6.37	0.74	0.85
4	A_g	1098	1057	0.00	7.88	0.46	0.63
5	A_g	996	958	0.00	12.50	0.47	0.64
6	A_g	434	418	0.00	3.94	0.54	0.70
7	A_u	3181	3060	61.36	0.00	0.00	0.00
8	A_u	1207	1161	1.85	0.00	0.00	0.00
9	A_u	840	808	0.10	0.00	0.00	0.00
10	A_u	125	120	17.44	0.00	0.00	0.00
11	B_g	3153	3034	0.00	131.42	0.75	0.86
12	B_g	1323	1273	0.00	16.74	0.75	0.86
13	B_g	1159	1115	0.00	13.77	0.75	0.86
14	B_u	3104	2986	50.36	0.00	0.00	0.00
15	B_u	1577	1517	1.57	0.00	0.00	0.00
16	B_u	1375	1323	6.89	0.00	0.00	0.00
17	B_u	1017	979	127.43	0.00	0.00	0.00
18	B_u	251	241	26.04	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13480.3 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 12969.4 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/6-31G

A	B	C
1.03326	0.12413	0.11573

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.440	0.618	0.000
C2	-0.440	-0.618	0.000
F3	-0.440	1.763	0.000
F4	0.440	-1.763	0.000
H5	1.063	0.666	0.895
H6	1.063	0.666	-0.895
H7	-1.063	-0.666	0.895
H8	-1.063	-0.666	-0.895

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5178	1.4447	2.3813	1.0912	1.0912	2.1701	2.1701
C2	1.5178		2.3813	1.4447	2.1701	2.1701	1.0912	1.0912
F3	1.4447	2.3813		3.6348	2.0650	2.0650	2.6627	2.6627
F4	2.3813	1.4447	3.6348		2.6627	2.6627	2.0650	2.0650
H5	1.0912	2.1701	2.0650	2.6627		1.7899	2.5085	3.0816
H6	1.0912	2.1701	2.0650	2.6627	1.7899		3.0816	2.5085
H7	2.1701	1.0912	2.6627	2.0650	2.5085	3.0816		1.7899
H8	2.1701	1.0912	2.6627	2.0650	3.0816	2.5085	1.7899

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	106.971	C1	C2	H7	111.518
C1	C2	H8	111.518	C2	C1	F3	106.971
C2	C1	H5	111.518	C2	C1	H6	111.518
F3	C1	H5	108.234	F3	C1	H6	108.234
F4	C2	H7	108.234	F4	C2	H8	108.234
H5	C1	H6	110.204	H7	C2	H8	110.204

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.010
2	C	-0.010
3	F	-0.348
4	F	-0.348
5	H	0.179
6	H	0.179
7	H	0.179
8	H	0.179

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	3.345	-0.166	0.000
y	-0.166	3.475	0.000
z	0.000	0.000	3.103

<r²> (average value of r²) Å²

<r²>	91.053
(<r²>)^1/2	9.542

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-278.222797
Energy at 298.15K
HF Energy	-278.222797
Nuclear repulsion energy	125.153261

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/6-31G

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	3140	3021	16.45	113.00	0.70	0.83
2	A	3083	2967	34.55	184.37	0.02	0.03
3	A	1543	1485	0.41	4.11	0.64	0.78
4	A	1439	1385	10.35	6.67	0.72	0.84
5	A	1292	1243	0.39	26.30	0.73	0.84
6	A	1132	1089	1.07	3.74	0.51	0.67
7	A	1085	1044	42.74	4.79	0.67	0.81
8	A	865	832	28.24	7.00	0.20	0.33
9	A	312	300	0.79	0.50	0.42	0.59
10	A	140	135	5.12	0.18	0.71	0.83
11	B	3155	3035	41.06	13.43	0.75	0.86
12	B	3070	2953	14.47	49.22	0.75	0.86
13	B	1544	1485	5.48	19.14	0.75	0.86
14	B	1435	1381	8.38	1.48	0.75	0.86
15	B	1237	1190	2.36	7.57	0.75	0.86
16	B	1055	1015	20.32	3.26	0.75	0.86
17	B	896	862	38.55	6.04	0.75	0.86
18	B	467	449	19.27	1.05	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13444.3 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 12934.8 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 TPSSh/6-31G

A	B	C
0.55093	0.16060	0.14067

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	0.698	0.528
C2	-0.285	-0.698	0.528
F3	-0.285	1.456	-0.557
F4	0.285	-1.456	-0.557
H5	0.031	1.214	1.459
H6	1.368	0.679	0.391
H7	-0.031	-1.214	1.459
H8	-1.368	-0.679	0.391

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5071	1.4409	2.4119	1.0943	1.0919	2.1497	2.1552
C2	1.5071		2.4119	1.4409	2.1497	2.1552	1.0943	1.0919
F3	1.4409	2.4119		2.9678	2.0548	2.0571	3.3555	2.5755
F4	2.4119	1.4409	2.9678		3.3555	2.5755	2.0548	2.0571
H5	1.0943	2.1497	2.0548	3.3555		1.7926	2.4288	2.5849
H6	1.0919	2.1552	2.0571	2.5755	1.7926		2.5849	3.0542
H7	2.1497	1.0943	3.3555	2.0548	2.4288	2.5849		1.7926
H8	2.1552	1.0919	2.5755	2.0571	2.5849	3.0542	1.7926

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	109.780	C1	C2	H7	110.447
C1	C2	H8	111.034	C2	C1	F3	109.780
C2	C1	H5	110.447	C2	C1	H6	111.034
F3	C1	H5	107.501	F3	C1	H6	107.820
F4	C2	H7	107.501	F4	C2	H8	107.820
H5	C1	H6	110.157	H7	C2	H8	110.157

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.001
2	C	-0.001
3	F	-0.343
4	F	-0.343
5	H	0.160
6	H	0.184
7	H	0.160
8	H	0.184

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	3.176	3.176
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	3.208	-0.049	0.000
y	-0.049	3.432	0.000
z	0.000	0.000	3.428

<r²> (average value of r²) Å²

<r²>	82.113
(<r²>)^1/2	9.062

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

using model chemistry: TPSSh/6-31G

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/6-31G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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