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 PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-276.460758
Energy at 298.15K
HF Energy	-276.460758
Nuclear repulsion energy	123.331187

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 PBEPBEultrafine/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	2972	2945	0.00	190.25	0.09	0.17
2	A_g	1533	1519	0.00	32.79	0.71	0.83
3	A_g	1425	1412	0.00	6.78	0.75	0.86
4	A_g	1032	1023	0.00	8.73	0.75	0.86
5	A_g	1028	1019	0.00	5.55	0.19	0.32
6	A_g	423	419	0.00	3.37	0.56	0.72
7	A_u	3035	3008	84.01	0.00	0.00	0.00
8	A_u	1192	1181	0.02	0.00	0.00	0.00
9	A_u	836	828	0.16	0.00	0.00	0.00
10	A_u	112	111	11.12	0.00	0.00	0.00
11	B_g	3004	2977	0.00	130.26	0.75	0.86
12	B_g	1307	1295	0.00	19.89	0.75	0.86
13	B_g	1146	1136	0.00	12.58	0.75	0.86
14	B_u	2981	2954	67.29	0.00	0.00	0.00
15	B_u	1549	1535	1.35	0.00	0.00	0.00
16	B_u	1353	1340	8.84	0.00	0.00	0.00
17	B_u	1066	1056	93.92	0.00	0.00	0.00
18	B_u	217	215	16.61	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13104.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12985.7 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 PBEPBEultrafine/3-21G

A	B	C
1.03460	0.12449	0.11609

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.435	0.630	0.000
C2	-0.435	-0.630	0.000
F3	-0.435	1.760	0.000
F4	0.435	-1.760	0.000
H5	1.080	0.631	0.897
H6	1.080	0.631	-0.897
H7	-1.080	-0.631	0.897
H8	-1.080	-0.631	-0.897

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5313	1.4253	2.3900	1.1051	1.1051	2.1655	2.1655
C2	1.5313		2.3900	1.4253	2.1655	2.1655	1.1051	1.1051
F3	1.4253	2.3900		3.6253	2.0914	2.0914	2.6336	2.6336
F4	2.3900	1.4253	3.6253		2.6336	2.6336	2.0914	2.0914
H5	1.1051	2.1655	2.0914	2.6336		1.7941	2.5015	3.0784
H6	1.1051	2.1655	2.0914	2.6336	1.7941		3.0784	2.5015
H7	2.1655	1.1051	2.6336	2.0914	2.5015	3.0784		1.7941
H8	2.1655	1.1051	2.6336	2.0914	3.0784	2.5015	1.7941

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	107.819	C1	C2	H7	109.386
C1	C2	H8	109.386	C2	C1	F3	107.819
C2	C1	H5	109.386	C2	C1	H6	109.386
F3	C1	H5	110.846	F3	C1	H6	110.846
F4	C2	H7	110.846	F4	C2	H8	110.846
H5	C1	H6	108.536	H7	C2	H8	108.536

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.162
2	C	-0.162
3	F	-0.262
4	F	-0.262
5	H	0.212
6	H	0.212
7	H	0.212
8	H	0.212

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	-21.590	2.408	0.000
y	2.408	-28.315	0.000
z	0.000	0.000	-21.455

Traceless
	x	y	z
x	3.295	2.408	0.000
y	2.408	-6.792	0.000
z	0.000	0.000	3.497

Polar
3z²-r²	6.993
x²-y²	6.725
xy	2.408
xz	0.000
yz	0.000

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

	x	y	z
x	3.333	-0.099	0.000
y	-0.099	3.290	0.000
z	0.000	0.000	3.090

<r²> (average value of r²) Å²

<r²>	90.508
(<r²>)^1/2	9.514

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-276.461617
Energy at 298.15K
HF Energy	-276.461617
Nuclear repulsion energy	125.174100

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 PBEPBEultrafine/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	2998	2971	26.92	108.73	0.74	0.85
2	A	2964	2937	39.55	163.97	0.03	0.06
3	A	1513	1499	0.17	2.84	0.58	0.73
4	A	1412	1399	12.57	10.21	0.75	0.86
5	A	1300	1288	0.09	28.03	0.73	0.85
6	A	1104	1094	5.86	3.29	0.49	0.66
7	A	1079	1069	39.38	3.27	0.74	0.85
8	A	851	844	12.13	6.15	0.27	0.42
9	A	298	295	0.63	0.35	0.44	0.61
10	A	144	143	2.96	0.15	0.73	0.84
11	B	3015	2988	60.51	9.45	0.75	0.86
12	B	2949	2922	17.06	43.73	0.75	0.86
13	B	1512	1498	7.08	24.25	0.75	0.86
14	B	1422	1409	7.92	3.01	0.75	0.86
15	B	1236	1225	0.62	8.46	0.75	0.86
16	B	1061	1051	22.79	3.09	0.75	0.86
17	B	905	897	21.16	4.77	0.75	0.86
18	B	440	436	12.55	0.75	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13101.0 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12981.8 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 PBEPBEultrafine/3-21G

A	B	C
0.55532	0.15995	0.14025

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	0.707	0.517
C2	-0.279	-0.707	0.517
F3	-0.279	1.460	-0.556
F4	0.279	-1.460	-0.556
H5	0.033	1.185	1.486
H6	1.379	0.654	0.414
H7	-0.033	-1.185	1.486
H8	-1.379	-0.654	0.414

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5208	1.4243	2.4186	1.1077	1.1059	2.1485	2.1474
C2	1.5208		2.4186	1.4243	2.1485	2.1474	1.1077	1.1059
F3	1.4243	2.4186		2.9735	2.0835	2.0827	3.3502	2.5727
F4	2.4186	1.4243	2.9735		3.3502	2.5727	2.0835	2.0827
H5	1.1077	2.1485	2.0835	3.3502		1.8006	2.3702	2.5539
H6	1.1059	2.1474	2.0827	2.5727	1.8006		2.5539	3.0518
H7	2.1485	1.1077	3.3502	2.0835	2.3702	2.5539		1.8006
H8	2.1474	1.1059	2.5727	2.0827	2.5539	3.0518	1.8006

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	110.373	C1	C2	H7	108.625
C1	C2	H8	108.646	C2	C1	F3	110.373
C2	C1	H5	108.625	C2	C1	H6	108.646
F3	C1	H5	110.122	F3	C1	H6	110.167
F4	C2	H7	110.122	F4	C2	H8	110.167
H5	C1	H6	108.864	H7	C2	H8	108.864

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.151
2	C	-0.151
3	F	-0.259
4	F	-0.259
5	H	0.194
6	H	0.216
7	H	0.194
8	H	0.216

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	2.393	2.393
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.470	1.386	0.000
y	1.386	-25.793	0.000
z	0.000	0.000	-21.939

Traceless
	x	y	z
x	2.396	1.386	0.000
y	1.386	-4.089	0.000
z	0.000	0.000	1.693

Polar
3z²-r²	3.385
x²-y²	4.323
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	3.192	-0.009	0.000
y	-0.009	3.344	0.000
z	0.000	0.000	3.363

<r²> (average value of r²) Å²

<r²>	82.122
(<r²>)^1/2	9.062

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

using model chemistry: PBEPBEultrafine/3-21G

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: PBEPBEultrafine/3-21G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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