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/6-31G**

	hartrees
Energy at 0K	-278.021606
Energy at 298.15K
HF Energy	-278.021606
Nuclear repulsion energy	125.991469

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/6-31G**

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	3070	2930	0.00	204.16	0.09	0.16
2	A_g	1533	1463	0.00	22.68	0.72	0.83
3	A_g	1476	1409	0.00	3.55	0.70	0.83
4	A_g	1118	1067	0.00	9.43	0.67	0.80
5	A_g	1104	1054	0.00	6.17	0.29	0.45
6	A_g	466	445	0.00	2.74	0.52	0.68
7	A_u	3144	3000	68.69	0.00	0.00	0.00
8	A_u	1244	1187	2.65	0.00	0.00	0.00
9	A_u	819	782	0.01	0.00	0.00	0.00
10	A_u	131	125	11.17	0.00	0.00	0.00
11	B_g	3119	2976	0.00	127.76	0.75	0.86
12	B_g	1307	1247	0.00	18.57	0.75	0.86
13	B_g	1193	1139	0.00	5.37	0.75	0.86
14	B_u	3076	2936	66.23	0.00	0.00	0.00
15	B_u	1543	1473	2.48	0.00	0.00	0.00
16	B_u	1371	1308	15.22	0.00	0.00	0.00
17	B_u	1131	1080	185.70	0.00	0.00	0.00
18	B_u	274	261	17.12	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13559.5 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 12939.9 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/6-31G**

A	B	C
1.07211	0.12994	0.12122

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.628	0.000
C2	-0.422	-0.628	0.000
F3	-0.422	1.719	0.000
F4	0.422	-1.719	0.000
H5	1.059	0.660	0.891
H6	1.059	0.660	-0.891
H7	-1.059	-0.660	0.891
H8	-1.059	-0.660	-0.891

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5132	1.3797	2.3468	1.0956	1.0956	2.1556	2.1556
C2	1.5132		2.3468	1.3797	2.1556	2.1556	1.0956	1.0956
F3	1.3797	2.3468		3.5401	2.0272	2.0272	2.6188	2.6188
F4	2.3468	1.3797	3.5401		2.6188	2.6188	2.0272	2.0272
H5	1.0956	2.1556	2.0272	2.6188		1.7816	2.4959	3.0665
H6	1.0956	2.1556	2.0272	2.6188	1.7816		3.0665	2.4959
H7	2.1556	1.0956	2.6188	2.0272	2.4959	3.0665		1.7816
H8	2.1556	1.0956	2.6188	2.0272	3.0665	2.4959	1.7816

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	108.342	C1	C2	H7	110.411
C1	C2	H8	110.411	C2	C1	F3	108.342
C2	C1	H5	110.411	C2	C1	H6	110.411
F3	C1	H5	109.432	F3	C1	H6	109.432
F4	C2	H7	109.432	F4	C2	H8	109.432
H5	C1	H6	108.797	H7	C2	H8	108.797

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.054
2	C	0.054
3	F	-0.315
4	F	-0.315
5	H	0.131
6	H	0.131
7	H	0.131
8	H	0.131

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	-21.554	2.499	0.000
y	2.499	-27.949	0.000
z	0.000	0.000	-21.265

Traceless
	x	y	z
x	3.053	2.499	0.000
y	2.499	-6.540	0.000
z	0.000	0.000	3.487

Polar
3z²-r²	6.973
x²-y²	6.395
xy	2.499
xz	0.000
yz	0.000

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

	x	y	z
x	3.556	0.036	0.000
y	0.036	3.486	0.000
z	0.000	0.000	3.425

<r²> (average value of r²) Å²

<r²>	87.402
(<r²>)^1/2	9.349

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-278.022343
Energy at 298.15K
HF Energy	-278.022343
Nuclear repulsion energy	128.153776

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/6-31G**

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	3112	2970	21.60	101.05	0.74	0.85
2	A	3064	2924	38.77	175.06	0.03	0.05
3	A	1512	1443	0.61	2.31	0.62	0.77
4	A	1462	1395	19.99	4.79	0.68	0.81
5	A	1316	1256	1.74	20.91	0.72	0.84
6	A	1161	1108	70.21	3.18	0.52	0.69
7	A	1144	1092	14.97	2.53	0.59	0.74
8	A	897	856	20.14	5.75	0.28	0.44
9	A	325	311	0.39	0.24	0.34	0.50
10	A	149	142	2.98	0.04	0.75	0.86
11	B	3125	2982	51.56	13.71	0.75	0.86
12	B	3053	2914	15.38	38.88	0.75	0.86
13	B	1509	1440	7.73	15.85	0.75	0.86
14	B	1423	1358	12.05	1.83	0.75	0.86
15	B	1273	1215	4.87	5.91	0.75	0.86
16	B	1131	1079	45.48	3.48	0.75	0.86
17	B	924	882	31.66	3.68	0.75	0.86
18	B	497	475	14.57	0.51	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13538.6 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 12919.9 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/6-31G**

A	B	C
0.57788	0.16927	0.14749

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.262	0.704	0.511
C2	-0.262	-0.704	0.511
F3	-0.262	1.413	-0.549
F4	0.262	-1.413	-0.549
H5	-0.020	1.201	1.448
H6	1.355	0.697	0.427
H7	0.020	-1.201	1.448
H8	-1.355	-0.697	0.427

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5021	1.3780	2.3672	1.0977	1.0962	2.1365	2.1411
C2	1.5021		2.3672	1.3780	2.1365	2.1411	1.0977	1.0962
F3	1.3780	2.3672		2.8740	2.0224	2.0192	3.3011	2.5691
F4	2.3672	1.3780	2.8740		3.3011	2.5691	2.0224	2.0192
H5	1.0977	2.1365	2.0224	3.3011		1.7852	2.4016	2.5350
H6	1.0962	2.1411	2.0192	2.5691	1.7852		2.5350	3.0476
H7	2.1365	1.0977	3.3011	2.0224	2.4016	2.5350		1.7852
H8	2.1411	1.0962	2.5691	2.0192	2.5350	3.0476	1.7852

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	110.476	C1	C2	H7	109.540
C1	C2	H8	109.998	C2	C1	F3	110.476
C2	C1	H5	109.540	C2	C1	H6	109.998
F3	C1	H5	109.024	F3	C1	H6	108.856
F4	C2	H7	109.024	F4	C2	H8	108.856
H5	C1	H6	108.917	H7	C2	H8	108.917

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.064
2	C	0.064
3	F	-0.312
4	F	-0.312
5	H	0.115
6	H	0.133
7	H	0.115
8	H	0.133

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	2.441	2.441
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.339	1.386	0.000
y	1.386	-25.327	0.000
z	0.000	0.000	-21.819

Traceless
	x	y	z
x	2.234	1.386	0.000
y	1.386	-3.748	0.000
z	0.000	0.000	1.514

Polar
3z²-r²	3.027
x²-y²	3.988
xy	1.386
xz	0.000
yz	0.000

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

	x	y	z
x	3.483	0.040	0.000
y	0.040	3.592	0.000
z	0.000	0.000	3.526

<r²> (average value of r²) Å²

<r²>	78.830
(<r²>)^1/2	8.879

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

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

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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