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/aug-cc-pVDZ

	hartrees
Energy at 0K	-278.329188
Energy at 298.15K
HF Energy	-278.329188
Nuclear repulsion energy	124.647430

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/aug-cc-pVDZ

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	3063	2973	0.00	251.29	0.05	0.10
2	A_g	1489	1445	0.00	7.22	0.74	0.85
3	A_g	1418	1376	0.00	2.57	0.48	0.65
4	A_g	1085	1053	0.00	6.68	0.37	0.54
5	A_g	1028	998	0.00	10.78	0.43	0.60
6	A_g	450	437	0.00	2.66	0.36	0.53
7	A_u	3138	3045	39.14	0.00	0.00	0.00
8	A_u	1210	1174	3.98	0.00	0.00	0.00
9	A_u	808	784	0.03	0.00	0.00	0.00
10	A_u	111	108	13.64	0.00	0.00	0.00
11	B_g	3114	3022	0.00	112.45	0.75	0.86
12	B_g	1279	1242	0.00	6.53	0.75	0.86
13	B_g	1155	1121	0.00	1.44	0.75	0.86
14	B_u	3068	2977	53.90	0.00	0.00	0.00
15	B_u	1494	1450	3.99	0.00	0.00	0.00
16	B_u	1330	1291	4.91	0.00	0.00	0.00
17	B_u	1035	1005	221.50	0.00	0.00	0.00
18	B_u	281	273	20.28	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13279.6 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 12886.5 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/aug-cc-pVDZ

A	B	C
1.05216	0.12719	0.11868

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.430	0.627	0.000
C2	-0.430	-0.627	0.000
F3	-0.430	1.738	0.000
F4	0.430	-1.738	0.000
H5	1.057	0.682	0.900
H6	1.057	0.682	-0.900
H7	-1.057	-0.682	0.900
H8	-1.057	-0.682	-0.900

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5196	1.4048	2.3648	1.0983	1.0983	2.1752	2.1752
C2	1.5196		2.3648	1.4048	2.1752	2.1752	1.0983	1.0983
F3	1.4048	2.3648		3.5809	2.0336	2.0336	2.6569	2.6569
F4	2.3648	1.4048	3.5809		2.6569	2.6569	2.0336	2.0336
H5	1.0983	2.1752	2.0336	2.6569		1.7994	2.5156	3.0929
H6	1.0983	2.1752	2.0336	2.6569	1.7994		3.0929	2.5156
H7	2.1752	1.0983	2.6569	2.0336	2.5156	3.0929		1.7994
H8	2.1752	1.0983	2.6569	2.0336	3.0929	2.5156	1.7994

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	107.864	C1	C2	H7	111.367
C1	C2	H8	111.367	C2	C1	F3	107.864
C2	C1	H5	111.367	C2	C1	H6	111.367
F3	C1	H5	108.044	F3	C1	H6	108.044
F4	C2	H7	108.044	F4	C2	H8	108.044
H5	C1	H6	110.013	H7	C2	H8	110.013

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.052
2	C	1.052
3	F	-0.433
4	F	-0.433
5	H	-0.309
6	H	-0.309
7	H	-0.309
8	H	-0.309

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	-22.478	3.321	0.000
y	3.321	-30.002	0.000
z	0.000	0.000	-21.795

Traceless
	x	y	z
x	3.420	3.321	0.000
y	3.321	-7.866	0.000
z	0.000	0.000	4.446

Polar
3z²-r²	8.891
x²-y²	7.524
xy	3.321
xz	0.000
yz	0.000

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

	x	y	z
x	4.457	-0.095	0.000
y	-0.095	4.738	0.000
z	0.000	0.000	4.062

<r²> (average value of r²) Å²

<r²>	89.660
(<r²>)^1/2	9.469

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-278.330689
Energy at 298.15K
HF Energy	-278.330689
Nuclear repulsion energy	126.677908

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/aug-cc-pVDZ

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	3106	3014	10.30	92.68	0.72	0.83
2	A	3054	2963	39.24	233.51	0.01	0.02
3	A	1460	1417	1.78	1.32	0.73	0.84
4	A	1411	1369	8.70	1.45	0.26	0.41
5	A	1283	1245	3.21	8.47	0.66	0.80
6	A	1114	1081	1.52	1.30	0.14	0.25
7	A	1092	1059	89.30	3.63	0.54	0.70
8	A	861	835	29.13	6.33	0.15	0.26
9	A	320	311	0.48	0.42	0.31	0.48
10	A	147	142	3.84	0.15	0.75	0.86
11	B	3118	3025	30.05	12.12	0.75	0.86
12	B	3043	2953	7.86	35.13	0.75	0.86
13	B	1457	1413	9.34	7.00	0.75	0.86
14	B	1371	1331	5.83	0.01	0.75	0.86
15	B	1237	1201	6.17	2.13	0.75	0.86
16	B	1059	1028	55.65	3.88	0.75	0.86
17	B	885	858	49.65	3.06	0.75	0.86
18	B	490	475	16.83	0.50	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13252.8 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 12860.5 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/aug-cc-pVDZ

A	B	C
0.57278	0.16352	0.14343

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.271	0.703	0.514
C2	-0.271	-0.703	0.514
F3	-0.271	1.442	-0.548
F4	0.271	-1.442	-0.548
H5	-0.010	1.209	1.450
H6	1.364	0.706	0.397
H7	0.010	-1.209	1.450
H8	-1.364	-0.706	0.397

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5063	1.4020	2.3928	1.1009	1.0989	2.1449	2.1610
C2	1.5063		2.3928	1.4020	2.1449	2.1610	1.1009	1.0989
F3	1.4020	2.3928		2.9341	2.0277	2.0261	3.3313	2.5887
F4	2.3928	1.4020	2.9341		3.3313	2.5887	2.0277	2.0261
H5	1.1009	2.1449	2.0277	3.3313		1.8023	2.4187	2.5706
H6	1.0989	2.1610	2.0261	2.5887	1.8023		2.5706	3.0711
H7	2.1449	1.1009	3.3313	2.0277	2.4187	2.5706		1.8023
H8	2.1610	1.0989	2.5887	2.0261	2.5706	3.0711	1.8023

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	110.673	C1	C2	H7	109.724
C1	C2	H8	111.126	C2	C1	F3	110.673
C2	C1	H5	109.724	C2	C1	H6	111.126
F3	C1	H5	107.608	F3	C1	H6	107.602
F4	C2	H7	107.608	F4	C2	H8	107.602
H5	C1	H6	110.024	H7	C2	H8	110.024

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.074
2	C	1.074
3	F	-0.432
4	F	-0.432
5	H	-0.318
6	H	-0.323
7	H	-0.318
8	H	-0.323

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	2.828	2.828
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.039	1.809	0.000
y	1.809	-26.803	0.000
z	0.000	0.000	-22.779

Traceless
	x	y	z
x	2.752	1.809	0.000
y	1.809	-4.394	0.000
z	0.000	0.000	1.642

Polar
3z²-r²	3.284
x²-y²	4.764
xy	1.809
xz	0.000
yz	0.000

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

	x	y	z
x	4.239	0.025	0.000
y	0.025	4.669	0.000
z	0.000	0.000	4.464

<r²> (average value of r²) Å²

<r²>	81.182
(<r²>)^1/2	9.010

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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