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/3-21G

	hartrees
Energy at 0K	-276.698781
Energy at 298.15K
HF Energy	-276.698781
Nuclear repulsion energy	124.246938

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/3-21G

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	3101	3101	0.00	179.03	0.10	0.18
2	A_g	1591	1591	0.00	29.92	0.73	0.84
3	A_g	1488	1488	0.00	4.48	0.73	0.85
4	A_g	1082	1082	0.00	10.68	0.74	0.85
5	A_g	1067	1067	0.00	6.73	0.19	0.31
6	A_g	443	443	0.00	3.22	0.54	0.70
7	A_u	3169	3169	61.87	0.00	0.00	0.00
8	A_u	1247	1247	0.64	0.00	0.00	0.00
9	A_u	869	869	0.15	0.00	0.00	0.00
10	A_u	123	123	14.40	0.00	0.00	0.00
11	B_g	3141	3141	0.00	122.79	0.75	0.86
12	B_g	1357	1357	0.00	20.51	0.75	0.86
13	B_g	1189	1189	0.00	11.03	0.75	0.86
14	B_u	3109	3109	48.38	0.00	0.00	0.00
15	B_u	1604	1604	2.76	0.00	0.00	0.00
16	B_u	1409	1409	6.28	0.00	0.00	0.00
17	B_u	1103	1103	103.44	0.00	0.00	0.00
18	B_u	245	245	20.49	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13666.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13666.7 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/3-21G

A	B	C
1.05005	0.12625	0.11772

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.433	0.626	0.000
C2	-0.433	-0.626	0.000
F3	-0.433	1.747	0.000
F4	0.433	-1.747	0.000
H5	1.067	0.639	0.890
H6	1.067	0.639	-0.890
H7	-1.067	-0.639	0.890
H8	-1.067	-0.639	-0.890

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5220	1.4158	2.3731	1.0925	1.0925	2.1536	2.1536
C2	1.5220		2.3731	1.4158	2.1536	2.1536	1.0925	1.0925
F3	1.4158	2.3731		3.5994	2.0657	2.0657	2.6237	2.6237
F4	2.3731	1.4158	3.5994		2.6237	2.6237	2.0657	2.0657
H5	1.0925	2.1536	2.0657	2.6237		1.7792	2.4861	3.0572
H6	1.0925	2.1536	2.0657	2.6237	1.7792		3.0572	2.4861
H7	2.1536	1.0925	2.6237	2.0657	2.4861	3.0572		1.7792
H8	2.1536	1.0925	2.6237	2.0657	3.0572	2.4861	1.7792

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	107.706	C1	C2	H7	109.824
C1	C2	H8	109.824	C2	C1	F3	107.706
C2	C1	H5	109.824	C2	C1	H6	109.824
F3	C1	H5	110.221	F3	C1	H6	110.221
F4	C2	H7	110.221	F4	C2	H8	110.221
H5	C1	H6	109.034	H7	C2	H8	109.034

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.139
2	C	-0.139
3	F	-0.311
4	F	-0.311
5	H	0.225
6	H	0.225
7	H	0.225
8	H	0.225

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	-21.354	2.921	0.000
y	2.921	-29.125	0.000
z	0.000	0.000	-21.106

Traceless
	x	y	z
x	3.761	2.921	0.000
y	2.921	-7.895	0.000
z	0.000	0.000	4.134

Polar
3z²-r²	8.268
x²-y²	7.771
xy	2.921
xz	0.000
yz	0.000

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

	x	y	z
x	3.146	-0.084	0.000
y	-0.084	3.068	0.000
z	0.000	0.000	2.974

<r²> (average value of r²) Å²

<r²>	89.501
(<r²>)^1/2	9.460

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at wB97X-D/3-21G

	hartrees
Energy at 0K	-276.698809
Energy at 298.15K
HF Energy	-276.698809
Nuclear repulsion energy	126.054559

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/3-21G

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	3137	3137	22.21	98.18	0.75	0.85
2	A	3096	3096	25.35	152.96	0.04	0.07
3	A	1569	1569	0.09	3.33	0.67	0.80
4	A	1471	1471	11.73	6.92	0.72	0.84
5	A	1351	1351	0.04	26.79	0.73	0.84
6	A	1145	1145	7.59	3.19	0.41	0.58
7	A	1124	1124	38.55	4.44	0.75	0.85
8	A	884	884	15.16	6.62	0.23	0.38
9	A	317	317	0.78	0.33	0.38	0.55
10	A	147	147	4.28	0.11	0.72	0.84
11	B	3151	3151	40.97	11.25	0.75	0.86
12	B	3083	3083	14.83	39.50	0.75	0.86
13	B	1572	1572	7.16	22.38	0.75	0.86
14	B	1478	1478	6.53	1.96	0.75	0.86
15	B	1286	1286	1.30	7.99	0.75	0.86
16	B	1105	1105	23.22	3.36	0.75	0.86
17	B	942	942	24.46	4.62	0.75	0.86
18	B	467	467	16.00	0.73	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13661.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13661.6 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 wB97X-D/3-21G

A	B	C
0.56636	0.16145	0.14197

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	0.702	0.513
C2	-0.279	-0.702	0.513
F3	-0.279	1.454	-0.549
F4	0.279	-1.454	-0.549
H5	0.036	1.183	1.465
H6	1.366	0.657	0.398
H7	-0.036	-1.183	1.465
H8	-1.366	-0.657	0.398

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5120	1.4153	2.4031	1.0946	1.0932	2.1361	2.1371
C2	1.5120		2.4031	1.4153	2.1361	2.1371	1.0946	1.0932
F3	1.4153	2.4031		2.9603	2.0565	2.0583	3.3269	2.5552
F4	2.4031	1.4153	2.9603		3.3269	2.5552	2.0565	2.0583
H5	1.0946	2.1361	2.0565	3.3269		1.7847	2.3674	2.5477
H6	1.0932	2.1371	2.0583	2.5552	1.7847		2.5477	3.0308
H7	2.1361	1.0946	3.3269	2.0565	2.3674	2.5477		1.7847
H8	2.1371	1.0932	2.5552	2.0583	2.5477	3.0308	1.7847

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	110.312	C1	C2	H7	109.020
C1	C2	H8	109.179	C2	C1	F3	110.312
C2	C1	H5	109.020	C2	C1	H6	109.179
F3	C1	H5	109.383	F3	C1	H6	109.609
F4	C2	H7	109.383	F4	C2	H8	109.609
H5	C1	H6	109.319	H7	C2	H8	109.319

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.129
2	C	-0.129
3	F	-0.308
4	F	-0.308
5	H	0.206
6	H	0.231
7	H	0.206
8	H	0.231

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	2.786	2.786
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.155	1.684	0.000
y	1.684	-26.133	0.000
z	0.000	0.000	-21.756

Traceless
	x	y	z
x	2.789	1.684	0.000
y	1.684	-4.677	0.000
z	0.000	0.000	1.888

Polar
3z²-r²	3.776
x²-y²	4.978
xy	1.684
xz	0.000
yz	0.000

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

	x	y	z
x	3.036	-0.027	0.000
y	-0.027	3.106	0.000
z	0.000	0.000	3.162

<r²> (average value of r²) Å²

<r²>	81.248
(<r²>)^1/2	9.014

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

using model chemistry: wB97X-D/3-21G

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/3-21G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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