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/6-311G**

	hartrees
Energy at 0K	-278.287001
Energy at 298.15K
HF Energy	-278.287001
Nuclear repulsion energy	125.780577

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/6-311G**

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	3069	2936	0.00	220.17	0.08	0.15
2	A_g	1526	1459	0.00	16.07	0.75	0.85
3	A_g	1474	1410	0.00	2.97	0.38	0.55
4	A_g	1100	1052	0.00	7.98	0.47	0.64
5	A_g	1082	1035	0.00	7.18	0.56	0.72
6	A_g	464	444	0.00	2.95	0.51	0.67
7	A_u	3144	3007	60.11	0.00	0.00	0.00
8	A_u	1248	1194	4.61	0.00	0.00	0.00
9	A_u	832	795	0.04	0.00	0.00	0.00
10	A_u	124	119	13.78	0.00	0.00	0.00
11	B_g	3118	2983	0.00	127.57	0.75	0.86
12	B_g	1309	1252	0.00	14.56	0.75	0.86
13	B_g	1187	1136	0.00	3.61	0.75	0.86
14	B_u	3074	2940	63.56	0.00	0.00	0.00
15	B_u	1531	1464	3.15	0.00	0.00	0.00
16	B_u	1377	1317	10.45	0.00	0.00	0.00
17	B_u	1091	1044	214.56	0.00	0.00	0.00
18	B_u	284	272	20.44	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13516.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 12928.4 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/6-311G**

A	B	C
1.07066	0.12937	0.12074

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.424	0.628	0.000
C2	-0.424	-0.628	0.000
F3	-0.424	1.723	0.000
F4	0.424	-1.723	0.000
H5	1.052	0.669	0.893
H6	1.052	0.669	-0.893
H7	-1.052	-0.669	0.893
H8	-1.052	-0.669	-0.893

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5151	1.3848	2.3504	1.0925	1.0925	2.1584	2.1584
C2	1.5151		2.3504	1.3848	2.1584	2.1584	1.0925	1.0925
F3	1.3848	2.3504		3.5480	2.0215	2.0215	2.6291	2.6291
F4	2.3504	1.3848	3.5480		2.6291	2.6291	2.0215	2.0215
H5	1.0925	2.1584	2.0215	2.6291		1.7856	2.4941	3.0674
H6	1.0925	2.1584	2.0215	2.6291	1.7856		3.0674	2.4941
H7	2.1584	1.0925	2.6291	2.0215	2.4941	3.0674		1.7856
H8	2.1584	1.0925	2.6291	2.0215	3.0674	2.4941	1.7856

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	108.204	C1	C2	H7	110.684
C1	C2	H8	110.684	C2	C1	F3	108.204
C2	C1	H5	110.684	C2	C1	H6	110.684
F3	C1	H5	108.804	F3	C1	H6	108.804
F4	C2	H7	108.804	F4	C2	H8	108.804
H5	C1	H6	109.606	H7	C2	H8	109.606

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.045
2	C	0.045
3	F	-0.277
4	F	-0.277
5	H	0.116
6	H	0.116
7	H	0.116
8	H	0.116

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	-21.813	2.908	0.000
y	2.908	-29.032	0.000
z	0.000	0.000	-21.277

Traceless
	x	y	z
x	3.341	2.908	0.000
y	2.908	-7.487	0.000
z	0.000	0.000	4.146

Polar
3z²-r²	8.291
x²-y²	7.219
xy	2.908
xz	0.000
yz	0.000

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

	x	y	z
x	3.630	0.036	0.000
y	0.036	3.611	0.000
z	0.000	0.000	3.388

<r²> (average value of r²) Å²

<r²>	87.959
(<r²>)^1/2	9.379

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-278.287674
Energy at 298.15K
HF Energy	-278.287674
Nuclear repulsion energy	127.815272

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/6-311G**

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	2977	18.88	99.55	0.74	0.85
2	A	3062	2928	37.12	192.46	0.02	0.04
3	A	1498	1433	0.00	1.56	0.73	0.85
4	A	1459	1396	16.64	3.66	0.37	0.54
5	A	1319	1261	2.64	16.74	0.72	0.84
6	A	1139	1090	11.17	0.95	0.10	0.19
7	A	1130	1081	80.27	3.93	0.74	0.85
8	A	884	846	27.99	4.70	0.26	0.41
9	A	330	316	0.34	0.45	0.40	0.57
10	A	152	146	3.95	0.07	0.74	0.85
11	B	3125	2989	43.85	13.76	0.75	0.86
12	B	3051	2918	14.51	37.94	0.75	0.86
13	B	1496	1431	9.34	12.10	0.75	0.86
14	B	1416	1355	8.76	0.94	0.75	0.86
15	B	1275	1220	5.92	4.77	0.75	0.86
16	B	1104	1056	52.07	3.40	0.75	0.86
17	B	916	876	44.50	3.35	0.75	0.86
18	B	502	480	17.60	0.66	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13484.6 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 12898.0 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/6-311G**

A	B	C
0.58368	0.16638	0.14595

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.703	0.507
C2	-0.267	-0.703	0.507
F3	-0.267	1.428	-0.543
F4	0.267	-1.428	-0.543
H5	-0.010	1.199	1.443
H6	1.355	0.695	0.402
H7	0.010	-1.199	1.443
H8	-1.355	-0.695	0.402

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5030	1.3829	2.3750	1.0950	1.0932	2.1346	2.1437
C2	1.5030		2.3750	1.3829	2.1346	2.1437	1.0950	1.0932
F3	1.3829	2.3750		2.9056	2.0151	2.0147	3.3042	2.5662
F4	2.3750	1.3829	2.9056		3.3042	2.5662	2.0151	2.0147
H5	1.0950	2.1346	2.0151	3.3042		1.7888	2.3973	2.5455
H6	1.0932	2.1437	2.0147	2.5662	1.7888		2.5455	3.0460
H7	2.1346	1.0950	3.3042	2.0151	2.3973	2.5455		1.7888
H8	2.1437	1.0932	2.5662	2.0147	2.5455	3.0460	1.7888

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	110.699	C1	C2	H7	109.497
C1	C2	H8	110.323	C2	C1	F3	110.699
C2	C1	H5	109.497	C2	C1	H6	110.323
F3	C1	H5	108.267	F3	C1	H6	108.342
F4	C2	H7	108.267	F4	C2	H8	108.342
H5	C1	H6	109.673	H7	C2	H8	109.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.051
2	C	0.051
3	F	-0.272
4	F	-0.272
5	H	0.103
6	H	0.119
7	H	0.103
8	H	0.119

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	2.715	2.715
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.443	1.596	0.000
y	1.596	-26.063	0.000
z	0.000	0.000	-22.038

Traceless
	x	y	z
x	2.608	1.596	0.000
y	1.596	-4.323	0.000
z	0.000	0.000	1.715

Polar
3z²-r²	3.431
x²-y²	4.620
xy	1.596
xz	0.000
yz	0.000

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

	x	y	z
x	3.498	0.059	0.000
y	0.059	3.666	0.000
z	0.000	0.000	3.551

<r²> (average value of r²) Å²

<r²>	79.626
(<r²>)^1/2	8.923

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

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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