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 B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-278.406679
Energy at 298.15K
HF Energy	-278.406679
Nuclear repulsion energy	125.158647

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 B3LYPultrafine/TZVP

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	3055	2944	0.00	238.91	0.07	0.14
2	A_g	1517	1461	0.00	13.83	0.74	0.85
3	A_g	1456	1403	0.00	3.38	0.61	0.76
4	A_g	1077	1038	0.00	6.42	0.40	0.57
5	A_g	1045	1007	0.00	9.70	0.60	0.75
6	A_g	455	438	0.00	3.46	0.48	0.65
7	A_u	3126	3011	49.00	0.00	0.00	0.00
8	A_u	1238	1193	3.83	0.00	0.00	0.00
9	A_u	826	796	0.02	0.00	0.00	0.00
10	A_u	116	112	14.96	0.00	0.00	0.00
11	B_g	3099	2986	0.00	124.27	0.75	0.86
12	B_g	1302	1255	0.00	15.56	0.75	0.86
13	B_g	1179	1135	0.00	4.01	0.75	0.86
14	B_u	3062	2950	57.02	0.00	0.00	0.00
15	B_u	1527	1471	3.53	0.00	0.00	0.00
16	B_u	1374	1324	9.36	0.00	0.00	0.00
17	B_u	1050	1011	219.56	0.00	0.00	0.00
18	B_u	283	273	21.74	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13393.6 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 12903.4 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 B3LYPultrafine/TZVP

A	B	C
1.06662	0.12781	0.11932

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.628	0.000
C2	-0.426	-0.628	0.000
F3	-0.426	1.734	0.000
F4	0.426	-1.734	0.000
H5	1.052	0.676	0.892
H6	1.052	0.676	-0.892
H7	-1.052	-0.676	0.892
H8	-1.052	-0.676	-0.892

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5179	1.3961	2.3622	1.0913	1.0913	2.1639	2.1639
C2	1.5179		2.3622	1.3961	2.1639	2.1639	1.0913	1.0913
F3	1.3961	2.3622		3.5713	2.0253	2.0253	2.6451	2.6451
F4	2.3622	1.3961	3.5713		2.6451	2.6451	2.0253	2.0253
H5	1.0913	2.1639	2.0253	2.6451		1.7847	2.5015	3.0729
H6	1.0913	2.1639	2.0253	2.6451	1.7847		3.0729	2.5015
H7	2.1639	1.0913	2.6451	2.0253	2.5015	3.0729		1.7847
H8	2.1639	1.0913	2.6451	2.0253	3.0729	2.5015	1.7847

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	108.242	C1	C2	H7	111.006
C1	C2	H8	111.006	C2	C1	F3	108.242
C2	C1	H5	111.006	C2	C1	H6	111.006
F3	C1	H5	108.395	F3	C1	H6	108.395
F4	C2	H7	108.395	F4	C2	H8	108.395
H5	C1	H6	109.710	H7	C2	H8	109.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.014
2	C	0.014
3	F	-0.251
4	F	-0.251
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	-22.300	3.296	0.000
y	3.296	-30.004	0.000
z	0.000	0.000	-21.699

Traceless
	x	y	z
x	3.552	3.296	0.000
y	3.296	-8.005	0.000
z	0.000	0.000	4.453

Polar
3z²-r²	8.906
x²-y²	7.704
xy	3.296
xz	0.000
yz	0.000

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

	x	y	z
x	3.895	-0.024	0.000
y	-0.024	3.999	0.000
z	0.000	0.000	3.651

<r²> (average value of r²) Å²

<r²>	89.155
(<r²>)^1/2	9.442

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-278.407887
Energy at 298.15K
HF Energy	-278.407887
Nuclear repulsion energy	127.151290

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 B3LYPultrafine/TZVP

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	3090	2977	13.72	102.29	0.72	0.83
2	A	3046	2935	38.38	213.63	0.02	0.03
3	A	1490	1436	0.10	1.80	0.65	0.79
4	A	1443	1390	13.85	3.84	0.54	0.70
5	A	1307	1259	1.83	17.36	0.73	0.84
6	A	1128	1087	1.30	0.94	0.04	0.08
7	A	1096	1056	90.10	4.10	0.71	0.83
8	A	865	834	31.22	4.91	0.25	0.39
9	A	326	314	0.30	0.61	0.35	0.51
10	A	152	146	4.35	0.13	0.67	0.80
11	B	3104	2990	37.40	11.08	0.75	0.86
12	B	3035	2924	8.65	40.89	0.75	0.86
13	B	1488	1434	9.27	10.97	0.75	0.86
14	B	1412	1360	9.44	1.11	0.75	0.86
15	B	1263	1217	4.11	4.73	0.75	0.86
16	B	1076	1036	51.45	3.59	0.75	0.86
17	B	901	868	52.64	4.01	0.75	0.86
18	B	498	480	17.53	0.74	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13360.0 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 12871.0 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 B3LYPultrafine/TZVP

A	B	C
0.58160	0.16369	0.14385

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.702	0.508
C2	-0.269	-0.702	0.508
F3	-0.269	1.443	-0.543
F4	0.269	-1.443	-0.543
H5	-0.007	1.197	1.444
H6	1.355	0.701	0.399
H7	0.007	-1.197	1.444
H8	-1.355	-0.701	0.399

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5041	1.3935	2.3889	1.0942	1.0921	2.1340	2.1489
C2	1.5041		2.3889	1.3935	2.1340	2.1489	1.0942	1.0921
F3	1.3935	2.3889		2.9350	2.0197	2.0190	3.3160	2.5816
F4	2.3889	1.3935	2.9350		3.3160	2.5816	2.0197	2.0190
H5	1.0942	2.1340	2.0197	3.3160		1.7870	2.3947	2.5520
H6	1.0921	2.1489	2.0190	2.5816	1.7870		2.5520	3.0516
H7	2.1340	1.0942	3.3160	2.0197	2.3947	2.5520		1.7870
H8	2.1489	1.0921	2.5816	2.0190	2.5520	3.0516	1.7870

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	111.007	C1	C2	H7	109.424
C1	C2	H8	110.734	C2	C1	F3	111.007
C2	C1	H5	109.424	C2	C1	H6	110.734
F3	C1	H5	107.949	F3	C1	H6	108.024
F4	C2	H7	107.949	F4	C2	H8	108.024
H5	C1	H6	109.645	H7	C2	H8	109.645

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.019
2	C	0.019
3	F	-0.244
4	F	-0.244
5	H	0.103
6	H	0.122
7	H	0.103
8	H	0.122

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	2.889	2.889
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.903	1.815	0.000
y	1.815	-26.796	0.000
z	0.000	0.000	-22.613

Traceless
	x	y	z
x	2.802	1.815	0.000
y	1.815	-4.538	0.000
z	0.000	0.000	1.736

Polar
3z²-r²	3.472
x²-y²	4.893
xy	1.815
xz	0.000
yz	0.000

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

	x	y	z
x	3.773	0.027	0.000
y	0.027	4.010	0.000
z	0.000	0.000	3.894

<r²> (average value of r²) Å²

<r²>	80.822
(<r²>)^1/2	8.990

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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