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 B3PW91/6-311G**

	hartrees
Energy at 0K	-278.264404
Energy at 298.15K
HF Energy	-278.264404
Nuclear repulsion energy	125.651401

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 B3PW91/6-311G**

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	3056	2943	0.00	225.30	0.08	0.14
2	A_g	1512	1456	0.00	16.67	0.74	0.85
3	A_g	1458	1404	0.00	3.02	0.43	0.60
4	A_g	1093	1052	0.00	6.94	0.46	0.63
5	A_g	1075	1036	0.00	7.43	0.60	0.75
6	A_g	459	442	0.00	3.03	0.52	0.68
7	A_u	3129	3013	58.81	0.00	0.00	0.00
8	A_u	1236	1191	3.99	0.00	0.00	0.00
9	A_u	823	793	0.00	0.00	0.00	0.00
10	A_u	121	117	13.26	0.00	0.00	0.00
11	B_g	3102	2988	0.00	131.53	0.75	0.86
12	B_g	1298	1251	0.00	14.27	0.75	0.86
13	B_g	1178	1134	0.00	3.79	0.75	0.86
14	B_u	3062	2949	63.56	0.00	0.00	0.00
15	B_u	1520	1464	2.81	0.00	0.00	0.00
16	B_u	1365	1315	9.83	0.00	0.00	0.00
17	B_u	1085	1045	207.18	0.00	0.00	0.00
18	B_u	277	266	19.53	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13424.2 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 12928.9 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 B3PW91/6-311G**

A	B	C
1.07087	0.12902	0.12043

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

Geometric Data calculated at B3PW91/6-311G**

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	1.725	0.000
F4	0.424	-1.725	0.000
H5	1.054	0.669	0.893
H6	1.054	0.669	-0.893
H7	-1.054	-0.669	0.893
H8	-1.054	-0.669	-0.893

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5144	1.3868	2.3529	1.0935	1.0935	2.1590	2.1590
C2	1.5144		2.3529	1.3868	2.1590	2.1590	1.0935	1.0935
F3	1.3868	2.3529		3.5532	2.0239	2.0239	2.6319	2.6319
F4	2.3529	1.3868	3.5532		2.6319	2.6319	2.0239	2.0239
H5	1.0935	2.1590	2.0239	2.6319		1.7856	2.4964	3.0693
H6	1.0935	2.1590	2.0239	2.6319	1.7856		3.0693	2.4964
H7	2.1590	1.0935	2.6319	2.0239	2.4964	3.0693		1.7856
H8	2.1590	1.0935	2.6319	2.0239	3.0693	2.4964	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	108.310	C1	C2	H7	110.720
C1	C2	H8	110.720	C2	C1	F3	108.310
C2	C1	H5	110.720	C2	C1	H6	110.720
F3	C1	H5	108.791	F3	C1	H6	108.791
F4	C2	H7	108.791	F4	C2	H8	108.791
H5	C1	H6	109.456	H7	C2	H8	109.456

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.038
2	C	0.038
3	F	-0.275
4	F	-0.275
5	H	0.118
6	H	0.118
7	H	0.118
8	H	0.118

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	-21.831	2.837	0.000
y	2.837	-28.925	0.000
z	0.000	0.000	-21.313

Traceless
	x	y	z
x	3.288	2.837	0.000
y	2.837	-7.353	0.000
z	0.000	0.000	4.065

Polar
3z²-r²	8.130
x²-y²	7.094
xy	2.837
xz	0.000
yz	0.000

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

	x	y	z
x	3.664	0.042	0.000
y	0.042	3.665	0.000
z	0.000	0.000	3.398

<r²> (average value of r²) Å²

<r²>	88.121
(<r²>)^1/2	9.387

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-278.265224
Energy at 298.15K
HF Energy	-278.265224
Nuclear repulsion energy	127.659555

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 B3PW91/6-311G**

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	3096	2982	18.32	103.16	0.74	0.85
2	A	3049	2936	37.26	196.84	0.02	0.04
3	A	1485	1430	0.00	1.58	0.70	0.82
4	A	1443	1390	15.85	3.87	0.44	0.62
5	A	1307	1259	2.30	16.74	0.72	0.84
6	A	1130	1088	8.82	0.89	0.11	0.21
7	A	1122	1080	80.94	3.65	0.75	0.86
8	A	876	844	25.94	4.55	0.27	0.42
9	A	325	313	0.38	0.47	0.42	0.59
10	A	151	146	3.75	0.08	0.74	0.85
11	B	3110	2995	43.36	13.38	0.75	0.86
12	B	3038	2926	13.35	39.76	0.75	0.86
13	B	1482	1428	9.47	12.47	0.75	0.86
14	B	1404	1352	8.41	0.93	0.75	0.86
15	B	1264	1218	5.64	4.74	0.75	0.86
16	B	1095	1054	52.66	3.39	0.75	0.86
17	B	907	874	42.43	3.35	0.75	0.86
18	B	493	475	16.46	0.68	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13387.9 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 12893.9 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 B3PW91/6-311G**

A	B	C
0.58318	0.16580	0.14545

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.702	0.507
C2	-0.266	-0.702	0.507
F3	-0.266	1.432	-0.543
F4	0.266	-1.432	-0.543
H5	-0.009	1.198	1.445
H6	1.356	0.695	0.403
H7	0.009	-1.198	1.445
H8	-1.356	-0.695	0.403

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5017	1.3852	2.3780	1.0961	1.0942	2.1346	2.1436
C2	1.5017		2.3780	1.3852	2.1346	2.1436	1.0961	1.0942
F3	1.3852	2.3780		2.9124	2.0179	2.0169	3.3080	2.5701
F4	2.3780	1.3852	2.9124		3.3080	2.5701	2.0179	2.0169
H5	1.0961	2.1346	2.0179	3.3080		1.7889	2.3964	2.5466
H6	1.0942	2.1436	2.0169	2.5701	1.7889		2.5466	3.0473
H7	2.1346	1.0961	3.3080	2.0179	2.3964	2.5466		1.7889
H8	2.1436	1.0942	2.5701	2.0169	2.5466	3.0473	1.7889

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	110.851	C1	C2	H7	109.517
C1	C2	H8	110.346	C2	C1	F3	110.851
C2	C1	H5	109.517	C2	C1	H6	110.346
F3	C1	H5	108.266	F3	C1	H6	108.298
F4	C2	H7	108.266	F4	C2	H8	108.298
H5	C1	H6	109.521	H7	C2	H8	109.521

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.044
2	C	0.044
3	F	-0.271
4	F	-0.271
5	H	0.105
6	H	0.121
7	H	0.105
8	H	0.121

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	2.665	2.665
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.471	1.561	0.000
y	1.561	-26.032	0.000
z	0.000	0.000	-22.042

Traceless
	x	y	z
x	2.566	1.561	0.000
y	1.561	-4.275	0.000
z	0.000	0.000	1.709

Polar
3z²-r²	3.418
x²-y²	4.561
xy	1.561
xz	0.000
yz	0.000

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

	x	y	z
x	3.523	0.069	0.000
y	0.069	3.732	0.000
z	0.000	0.000	3.583

<r²> (average value of r²) Å²

<r²>	79.819
(<r²>)^1/2	8.934

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

using model chemistry: B3PW91/6-311G**

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: B3PW91/6-311G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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