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/6-31G*

	hartrees
Energy at 0K	-278.200335
Energy at 298.15K
HF Energy	-278.200335
Nuclear repulsion energy	125.828567

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/6-31G*

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	3084	2925	0.00	197.59	0.09	0.17
2	A_g	1561	1481	0.00	22.65	0.72	0.84
3	A_g	1495	1418	0.00	3.81	0.65	0.79
4	A_g	1112	1055	0.00	9.63	0.67	0.80
5	A_g	1101	1045	0.00	6.86	0.29	0.45
6	A_g	466	442	0.00	2.76	0.52	0.68
7	A_u	3155	2993	76.43	0.00	0.00	0.00
8	A_u	1258	1193	3.02	0.00	0.00	0.00
9	A_u	829	786	0.09	0.00	0.00	0.00
10	A_u	135	128	11.83	0.00	0.00	0.00
11	B_g	3131	2970	0.00	128.51	0.75	0.86
12	B_g	1322	1254	0.00	19.71	0.75	0.86
13	B_g	1204	1142	0.00	5.48	0.75	0.86
14	B_u	3088	2929	68.75	0.00	0.00	0.00
15	B_u	1569	1488	2.40	0.00	0.00	0.00
16	B_u	1392	1320	16.94	0.00	0.00	0.00
17	B_u	1124	1066	192.71	0.00	0.00	0.00
18	B_u	280	266	18.12	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13652.5 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 12949.4 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 wB97X-D/6-31G*

A	B	C
1.06908	0.12953	0.12084

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.423	0.630	0.000
C2	-0.423	-0.630	0.000
F3	-0.423	1.721	0.000
F4	0.423	-1.721	0.000
H5	1.057	0.666	0.892
H6	1.057	0.666	-0.892
H7	-1.057	-0.666	0.892
H8	-1.057	-0.666	-0.892

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5183	1.3811	2.3513	1.0947	1.0947	2.1604	2.1604
C2	1.5183		2.3513	1.3811	2.1604	2.1604	1.0947	1.0947
F3	1.3811	2.3513		3.5450	2.0252	2.0252	2.6258	2.6258
F4	2.3513	1.3811	3.5450		2.6258	2.6258	2.0252	2.0252
H5	1.0947	2.1604	2.0252	2.6258		1.7837	2.4989	3.0702
H6	1.0947	2.1604	2.0252	2.6258	1.7837		3.0702	2.4989
H7	2.1604	1.0947	2.6258	2.0252	2.4989	3.0702		1.7837
H8	2.1604	1.0947	2.6258	2.0252	3.0702	2.4989	1.7837

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	108.288	C1	C2	H7	110.488
C1	C2	H8	110.488	C2	C1	F3	108.288
C2	C1	H5	110.488	C2	C1	H6	110.488
F3	C1	H5	109.222	F3	C1	H6	109.222
F4	C2	H7	109.222	F4	C2	H8	109.222
H5	C1	H6	109.107	H7	C2	H8	109.107

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.017
2	C	-0.017
3	F	-0.318
4	F	-0.318
5	H	0.168
6	H	0.168
7	H	0.168
8	H	0.168

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	-21.500	2.607	0.000
y	2.607	-28.131	0.000
z	0.000	0.000	-21.165

Traceless
	x	y	z
x	3.147	2.607	0.000
y	2.607	-6.798	0.000
z	0.000	0.000	3.651

Polar
3z²-r²	7.302
x²-y²	6.630
xy	2.607
xz	0.000
yz	0.000

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

	x	y	z
x	3.495	0.032	0.000
y	0.032	3.410	0.000
z	0.000	0.000	3.392

<r²> (average value of r²) Å²

<r²>	87.632
(<r²>)^1/2	9.361

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-278.200750
Energy at 298.15K
HF Energy	-278.200750
Nuclear repulsion energy	127.967257

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/6-31G*

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	3124	2963	22.09	103.57	0.73	0.84
2	A	3076	2917	42.23	165.83	0.03	0.05
3	A	1540	1461	0.25	2.67	0.65	0.79
4	A	1481	1405	20.78	4.92	0.61	0.76
5	A	1329	1261	1.64	21.91	0.72	0.84
6	A	1164	1104	34.46	1.88	0.28	0.44
7	A	1147	1088	51.92	4.10	0.73	0.84
8	A	898	852	22.27	5.93	0.28	0.44
9	A	330	313	0.36	0.25	0.32	0.49
10	A	150	142	3.27	0.03	0.74	0.85
11	B	3137	2975	57.36	12.95	0.75	0.86
12	B	3064	2906	17.25	40.36	0.75	0.86
13	B	1538	1459	6.62	16.03	0.75	0.86
14	B	1445	1371	13.93	1.73	0.75	0.86
15	B	1285	1218	4.52	6.07	0.75	0.86
16	B	1130	1072	43.79	3.51	0.75	0.86
17	B	933	885	35.74	3.79	0.75	0.86
18	B	505	479	15.60	0.55	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13636.5 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 12934.3 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/6-31G*

A	B	C
0.57844	0.16823	0.14684

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.263	0.706	0.510
C2	-0.263	-0.706	0.510
F3	-0.263	1.417	-0.548
F4	0.263	-1.417	-0.548
H5	-0.020	1.204	1.446
H6	1.355	0.701	0.422
H7	0.020	-1.204	1.446
H8	-1.355	-0.701	0.422

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5075	1.3791	2.3726	1.0970	1.0953	2.1411	2.1465
C2	1.5075		2.3726	1.3791	2.1411	2.1465	1.0970	1.0953
F3	1.3791	2.3726		2.8830	2.0197	2.0176	3.3055	2.5730
F4	2.3726	1.3791	2.8830		3.3055	2.5730	2.0197	2.0176
H5	1.0970	2.1411	2.0197	3.3055		1.7868	2.4085	2.5417
H6	1.0953	2.1465	2.0176	2.5730	1.7868		2.5417	3.0513
H7	2.1411	1.0970	3.3055	2.0197	2.4085	2.5417		1.7868
H8	2.1465	1.0953	2.5730	2.0176	2.5417	3.0513	1.7868

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	110.477	C1	C2	H7	109.570
C1	C2	H8	110.101	C2	C1	F3	110.477
C2	C1	H5	109.570	C2	C1	H6	110.101
F3	C1	H5	108.773	F3	C1	H6	108.713
F4	C2	H7	108.773	F4	C2	H8	108.713
H5	C1	H6	109.175	H7	C2	H8	109.175

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.008
2	C	-0.008
3	F	-0.314
4	F	-0.314
5	H	0.152
6	H	0.170
7	H	0.152
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	2.523	2.523
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.258	1.439	0.000
y	1.439	-25.423	0.000
z	0.000	0.000	-21.762

Traceless
	x	y	z
x	2.334	1.439	0.000
y	1.439	-3.913	0.000
z	0.000	0.000	1.578

Polar
3z²-r²	3.157
x²-y²	4.165
xy	1.439
xz	0.000
yz	0.000

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

	x	y	z
x	3.435	0.030	0.000
y	0.030	3.508	0.000
z	0.000	0.000	3.469

<r²> (average value of r²) Å²

<r²>	79.087
(<r²>)^1/2	8.893

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

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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