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/6-311+G(3df,2p)

	hartrees
Energy at 0K	-278.399146
Energy at 298.15K
HF Energy	-278.399146
Nuclear repulsion energy	125.434287

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/6-311+G(3df,2p)

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	3044	3044	0.00	232.60	0.06	0.11
2	A_g	1515	1515	0.00	7.68	0.75	0.85
3	A_g	1439	1439	0.00	1.96	0.40	0.57
4	A_g	1076	1076	0.00	6.13	0.35	0.51
5	A_g	1050	1050	0.00	10.00	0.45	0.62
6	A_g	455	455	0.00	2.62	0.37	0.54
7	A_u	3113	3113	41.63	0.00	0.00	0.00
8	A_u	1232	1232	4.26	0.00	0.00	0.00
9	A_u	816	816	0.05	0.00	0.00	0.00
10	A_u	112	112	13.48	0.00	0.00	0.00
11	B_g	3086	3086	0.00	111.42	0.75	0.86
12	B_g	1298	1298	0.00	7.03	0.75	0.86
13	B_g	1174	1174	0.00	1.49	0.75	0.86
14	B_u	3051	3051	55.14	0.00	0.00	0.00
15	B_u	1525	1525	4.38	0.00	0.00	0.00
16	B_u	1360	1360	6.05	0.00	0.00	0.00
17	B_u	1056	1056	219.68	0.00	0.00	0.00
18	B_u	281	281	19.87	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13339.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13339.9 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 B3LYPultrafine/6-311+G(3df,2p)

A	B	C
1.06876	0.12845	0.11989

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

Geometric Data calculated at B3LYPultrafine/6-311+G(3df,2p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.628	0.000
C2	-0.425	-0.628	0.000
F3	-0.425	1.729	0.000
F4	0.425	-1.729	0.000
H5	1.052	0.678	0.891
H6	1.052	0.678	-0.891
H7	-1.052	-0.678	0.891
H8	-1.052	-0.678	-0.891

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5172	1.3911	2.3575	1.0905	1.0905	2.1639	2.1639
C2	1.5172		2.3575	1.3911	2.1639	2.1639	1.0905	1.0905
F3	1.3911	2.3575		3.5614	2.0198	2.0198	2.6426	2.6426
F4	2.3575	1.3911	3.5614		2.6426	2.6426	2.0198	2.0198
H5	1.0905	2.1639	2.0198	2.6426		1.7821	2.5031	3.0727
H6	1.0905	2.1639	2.0198	2.6426	1.7821		3.0727	2.5031
H7	2.1639	1.0905	2.6426	2.0198	2.5031	3.0727		1.7821
H8	2.1639	1.0905	2.6426	2.0198	3.0727	2.5031	1.7821

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	108.229	C1	C2	H7	111.109
C1	C2	H8	111.109	C2	C1	F3	108.229
C2	C1	H5	111.109	C2	C1	H6	111.109
F3	C1	H5	108.350	F3	C1	H6	108.350
F4	C2	H7	108.350	F4	C2	H8	108.350
H5	C1	H6	109.602	H7	C2	H8	109.602

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.121
2	C	0.121
3	F	-0.433
4	F	-0.433
5	H	0.156
6	H	0.156
7	H	0.156
8	H	0.156

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	-22.401	3.303	0.000
y	3.303	-29.767	0.000
z	0.000	0.000	-21.734

Traceless
	x	y	z
x	3.349	3.303	0.000
y	3.303	-7.700	0.000
z	0.000	0.000	4.351

Polar
3z²-r²	8.701
x²-y²	7.366
xy	3.303
xz	0.000
yz	0.000

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

	x	y	z
x	4.317	-0.082	0.000
y	-0.082	4.588	0.000
z	0.000	0.000	3.940

<r²> (average value of r²) Å²

<r²>	88.811
(<r²>)^1/2	9.424

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-311+G(3df,2p)

	hartrees
Energy at 0K	-278.400729
Energy at 298.15K
HF Energy	-278.400729
Nuclear repulsion energy	127.459613

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/6-311+G(3df,2p)

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	3079	3079	11.99	89.96	0.73	0.84
2	A	3037	3037	38.22	217.49	0.01	0.03
3	A	1488	1488	0.80	1.45	0.73	0.84
4	A	1429	1429	9.20	1.50	0.25	0.39
5	A	1302	1302	3.05	8.68	0.66	0.80
6	A	1125	1125	3.73	1.31	0.02	0.03
7	A	1099	1099	91.91	3.38	0.64	0.78
8	A	866	866	24.29	5.77	0.16	0.28
9	A	324	324	0.48	0.43	0.29	0.46
10	A	149	149	3.89	0.15	0.75	0.86
11	B	3093	3093	32.54	11.03	0.75	0.86
12	B	3026	3026	7.36	35.59	0.75	0.86
13	B	1488	1488	9.52	6.89	0.75	0.86
14	B	1399	1399	6.16	0.01	0.75	0.86
15	B	1260	1260	6.09	2.25	0.75	0.86
16	B	1077	1077	54.69	3.67	0.75	0.86
17	B	900	900	49.56	2.84	0.75	0.86
18	B	498	498	16.86	0.49	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13319.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13319.2 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/6-311+G(3df,2p)

A	B	C
0.58222	0.16499	0.14481

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

Geometric Data calculated at B3LYPultrafine/6-311+G(3df,2p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.703	0.509
C2	-0.268	-0.703	0.509
F3	-0.268	1.435	-0.544
F4	0.268	-1.435	-0.544
H5	-0.010	1.201	1.441
H6	1.353	0.705	0.400
H7	0.010	-1.201	1.441
H8	-1.353	-0.705	0.400

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5036	1.3893	2.3828	1.0930	1.0911	2.1356	2.1495
C2	1.5036		2.3828	1.3893	2.1356	2.1495	1.0930	1.0911
F3	1.3893	2.3828		2.9202	2.0146	2.0124	3.3116	2.5787
F4	2.3828	1.3893	2.9202		3.3116	2.5787	2.0146	2.0124
H5	1.0930	2.1356	2.0146	3.3116		1.7854	2.4029	2.5543
H6	1.0911	2.1495	2.0124	2.5787	1.7854		2.5543	3.0518
H7	2.1356	1.0930	3.3116	2.0146	2.4029	2.5543		1.7854
H8	2.1495	1.0911	2.5787	2.0124	2.5543	3.0518	1.7854

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	110.846	C1	C2	H7	109.649
C1	C2	H8	110.870	C2	C1	F3	110.846
C2	C1	H5	109.649	C2	C1	H6	110.870
F3	C1	H5	107.909	F3	C1	H6	107.844
F4	C2	H7	107.909	F4	C2	H8	107.844
H5	C1	H6	109.655	H7	C2	H8	109.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.125
2	C	0.125
3	F	-0.437
4	F	-0.437
5	H	0.154
6	H	0.158
7	H	0.154
8	H	0.158

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	2.787	2.787
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.963	1.803	0.000
y	1.803	-26.617	0.000
z	0.000	0.000	-22.716

Traceless
	x	y	z
x	2.703	1.803	0.000
y	1.803	-4.277	0.000
z	0.000	0.000	1.574

Polar
3z²-r²	3.148
x²-y²	4.654
xy	1.803
xz	0.000
yz	0.000

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

	x	y	z
x	4.107	0.029	0.000
y	0.029	4.536	0.000
z	0.000	0.000	4.313

<r²> (average value of r²) Å²

<r²>	80.435
(<r²>)^1/2	8.969

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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