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 HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-278.045976
Energy at 298.15K
HF Energy	-278.045976
Nuclear repulsion energy	125.523852

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 HSEh1PBE/6-31+G**

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	3089	2949	0.00	222.77	0.08	0.15
2	A_g	1518	1449	0.00	12.94	0.75	0.86
3	A_g	1451	1386	0.00	3.71	0.66	0.79
4	A_g	1103	1053	0.00	7.86	0.58	0.74
5	A_g	1077	1028	0.00	9.99	0.38	0.55
6	A_g	460	439	0.00	2.89	0.44	0.61
7	A_u	3167	3024	41.10	0.00	0.00	0.00
8	A_u	1232	1176	4.22	0.00	0.00	0.00
9	A_u	815	778	0.02	0.00	0.00	0.00
10	A_u	115	110	14.81	0.00	0.00	0.00
11	B_g	3143	3001	0.00	127.16	0.75	0.86
12	B_g	1299	1240	0.00	14.00	0.75	0.86
13	B_g	1173	1120	0.00	2.85	0.75	0.86
14	B_u	3095	2955	55.82	0.00	0.00	0.00
15	B_u	1524	1455	3.97	0.00	0.00	0.00
16	B_u	1355	1294	8.75	0.00	0.00	0.00
17	B_u	1088	1039	230.63	0.00	0.00	0.00
18	B_u	280	267	21.80	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13491.9 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 12882.1 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 HSEh1PBE/6-31+G**

A	B	C
1.06472	0.12901	0.12036

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.626	0.000
C2	-0.426	-0.626	0.000
F3	-0.426	1.725	0.000
F4	0.426	-1.725	0.000
H5	1.054	0.676	0.894
H6	1.054	0.676	-0.894
H7	-1.054	-0.676	0.894
H8	-1.054	-0.676	-0.894

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5140	1.3906	2.3511	1.0941	1.0941	2.1644	2.1644
C2	1.5140		2.3511	1.3906	2.1644	2.1644	1.0941	1.0941
F3	1.3906	2.3511		3.5540	2.0226	2.0226	2.6382	2.6382
F4	2.3511	1.3906	3.5540		2.6382	2.6382	2.0226	2.0226
H5	1.0941	2.1644	2.0226	2.6382		1.7886	2.5044	3.0775
H6	1.0941	2.1644	2.0226	2.6382	1.7886		3.0775	2.5044
H7	2.1644	1.0941	2.6382	2.0226	2.5044	3.0775		1.7886
H8	2.1644	1.0941	2.6382	2.0226	3.0775	2.5044	1.7886

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	108.009	C1	C2	H7	111.151
C1	C2	H8	111.151	C2	C1	F3	108.009
C2	C1	H5	111.151	C2	C1	H6	111.151
F3	C1	H5	108.394	F3	C1	H6	108.394
F4	C2	H7	108.394	F4	C2	H8	108.394
H5	C1	H6	109.646	H7	C2	H8	109.646

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.030
2	C	-0.030
3	F	-0.310
4	F	-0.310
5	H	0.170
6	H	0.170
7	H	0.170
8	H	0.170

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	-22.232	3.369	0.000
y	3.369	-29.900	0.000
z	0.000	0.000	-21.626

Traceless
	x	y	z
x	3.531	3.369	0.000
y	3.369	-7.971	0.000
z	0.000	0.000	4.439

Polar
3z²-r²	8.878
x²-y²	7.668
xy	3.369
xz	0.000
yz	0.000

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

	x	y	z
x	3.975	-0.076	0.000
y	-0.076	4.059	0.000
z	0.000	0.000	3.660

<r²> (average value of r²) Å²

<r²>	88.542
(<r²>)^1/2	9.410

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-278.047215
Energy at 298.15K
HF Energy	-278.047215
Nuclear repulsion energy	127.525078

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 HSEh1PBE/6-31+G**

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	3135	2994	11.76	103.63	0.73	0.84
2	A	3080	2941	38.01	204.96	0.02	0.04
3	A	1489	1422	0.70	2.10	0.75	0.85
4	A	1443	1378	17.00	2.98	0.50	0.67
5	A	1304	1246	3.02	14.71	0.72	0.83
6	A	1131	1080	62.05	3.74	0.72	0.84
7	A	1130	1079	34.85	2.35	0.13	0.23
8	A	880	840	26.52	5.51	0.24	0.39
9	A	325	310	0.43	0.41	0.28	0.44
10	A	149	143	4.17	0.12	0.69	0.81
11	B	3148	3006	30.53	13.66	0.75	0.86
12	B	3071	2932	9.03	40.40	0.75	0.86
13	B	1488	1420	10.14	11.62	0.75	0.86
14	B	1397	1334	10.43	0.70	0.75	0.86
15	B	1260	1203	6.15	3.83	0.75	0.86
16	B	1099	1049	64.19	4.28	0.75	0.86
17	B	908	867	42.69	3.21	0.75	0.86
18	B	496	473	16.89	0.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13465.8 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 12857.2 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 HSEh1PBE/6-31+G**

A	B	C
0.58207	0.16544	0.14523

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.701	0.508
C2	-0.268	-0.701	0.508
F3	-0.268	1.433	-0.543
F4	0.268	-1.433	-0.543
H5	-0.008	1.202	1.443
H6	1.357	0.701	0.397
H7	0.008	-1.202	1.443
H8	-1.357	-0.701	0.397

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5011	1.3884	2.3788	1.0966	1.0947	2.1364	2.1494
C2	1.5011		2.3788	1.3884	2.1364	2.1494	1.0966	1.0947
F3	1.3884	2.3788		2.9158	2.0164	2.0150	3.3115	2.5738
F4	2.3788	1.3884	2.9158		3.3115	2.5738	2.0164	2.0150
H5	1.0966	2.1364	2.0164	3.3115		1.7918	2.4043	2.5566
H6	1.0947	2.1494	2.0150	2.5738	1.7918		2.5566	3.0552
H7	2.1364	1.0966	3.3115	2.0164	2.4043	2.5566		1.7918
H8	2.1494	1.0947	2.5738	2.0150	2.5566	3.0552	1.7918

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	110.766	C1	C2	H7	109.678
C1	C2	H8	110.819	C2	C1	F3	110.766
C2	C1	H5	109.678	C2	C1	H6	110.819
F3	C1	H5	107.901	F3	C1	H6	107.903
F4	C2	H7	107.901	F4	C2	H8	107.903
H5	C1	H6	109.708	H7	C2	H8	109.708

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.025
2	C	-0.025
3	F	-0.306
4	F	-0.306
5	H	0.158
6	H	0.173
7	H	0.158
8	H	0.173

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	2.940	2.940
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.827	1.855	0.000
y	1.855	-26.690	0.000
z	0.000	0.000	-22.537

Traceless
	x	y	z
x	2.786	1.855	0.000
y	1.855	-4.508	0.000
z	0.000	0.000	1.722

Polar
3z²-r²	3.444
x²-y²	4.863
xy	1.855
xz	0.000
yz	0.000

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

	x	y	z
x	3.808	0.020	0.000
y	0.020	4.099	0.000
z	0.000	0.000	3.962

<r²> (average value of r²) Å²

<r²>	80.253
(<r²>)^1/2	8.958

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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