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 B1B95/Def2TZVPP

	hartrees
Energy at 0K	-278.320066
Energy at 298.15K
HF Energy	-278.320066
Nuclear repulsion energy	126.280344

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 B1B95/Def2TZVPP

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	3075	3075	0.00	241.37	0.06	0.12
2	A_g	1516	1516	0.00	10.77	0.72	0.84
3	A_g	1452	1452	0.00	2.45	0.42	0.59
4	A_g	1102	1102	0.00	8.11	0.65	0.79
5	A_g	1090	1090	0.00	6.43	0.28	0.44
6	A_g	462	462	0.00	2.66	0.46	0.63
7	A_u	3148	3148	46.06	0.00	0.00	0.00
8	A_u	1240	1240	4.42	0.00	0.00	0.00
9	A_u	812	812	0.01	0.00	0.00	0.00
10	A_u	114	114	12.56	0.00	0.00	0.00
11	B_g	3121	3121	0.00	119.41	0.75	0.86
12	B_g	1304	1304	0.00	10.85	0.75	0.86
13	B_g	1177	1177	0.00	2.35	0.75	0.86
14	B_u	3082	3082	57.85	0.00	0.00	0.00
15	B_u	1526	1526	3.95	0.00	0.00	0.00
16	B_u	1362	1362	7.88	0.00	0.00	0.00
17	B_u	1104	1104	216.06	0.00	0.00	0.00
18	B_u	275	275	18.39	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13481.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13481.4 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 B1B95/Def2TZVPP

A	B	C
1.07990	0.13036	0.12166

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

Geometric Data calculated at B1B95/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.625	0.000
C2	-0.422	-0.625	0.000
F3	-0.422	1.716	0.000
F4	0.422	-1.716	0.000
H5	1.049	0.670	0.889
H6	1.049	0.670	-0.889
H7	-1.049	-0.670	0.889
H8	-1.049	-0.670	-0.889

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5085	1.3788	2.3414	1.0887	1.0887	2.1521	2.1521
C2	1.5085		2.3414	1.3788	2.1521	2.1521	1.0887	1.0887
F3	1.3788	2.3414		3.5343	2.0118	2.0118	2.6225	2.6225
F4	2.3414	1.3788	3.5343		2.6225	2.6225	2.0118	2.0118
H5	1.0887	2.1521	2.0118	2.6225		1.7770	2.4901	3.0591
H6	1.0887	2.1521	2.0118	2.6225	1.7770		3.0591	2.4901
H7	2.1521	1.0887	2.6225	2.0118	2.4901	3.0591		1.7770
H8	2.1521	1.0887	2.6225	2.0118	3.0591	2.4901	1.7770

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	108.288	C1	C2	H7	110.881
C1	C2	H8	110.881	C2	C1	F3	108.288
C2	C1	H5	110.881	C2	C1	H6	110.881
F3	C1	H5	108.666	F3	C1	H6	108.666
F4	C2	H7	108.666	F4	C2	H8	108.666
H5	C1	H6	109.397	H7	C2	H8	109.397

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.051
2	C	0.051
3	F	-0.234
4	F	-0.234
5	H	0.091
6	H	0.091
7	H	0.091
8	H	0.091

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	-22.022	2.983	0.000
y	2.983	-28.952	0.000
z	0.000	0.000	-21.459

Traceless
	x	y	z
x	3.184	2.983	0.000
y	2.983	-7.212	0.000
z	0.000	0.000	4.028

Polar
3z²-r²	8.057
x²-y²	6.931
xy	2.983
xz	0.000
yz	0.000

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

	x	y	z
x	4.036	-0.011	0.000
y	-0.011	4.171	0.000
z	0.000	0.000	3.746

<r²> (average value of r²) Å²

<r²>	87.476
(<r²>)^1/2	9.353

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B1B95/Def2TZVPP

	hartrees
Energy at 0K	-278.321739
Energy at 298.15K
HF Energy	-278.321739
Nuclear repulsion energy	128.317988

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 B1B95/Def2TZVPP

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	3117	3117	15.36	91.94	0.75	0.85
2	A	3071	3071	34.92	220.76	0.02	0.04
3	A	1490	1490	0.45	1.64	0.65	0.79
4	A	1442	1442	12.85	2.31	0.33	0.49
5	A	1311	1311	2.99	12.14	0.70	0.82
6	A	1141	1141	90.57	3.07	0.59	0.74
7	A	1131	1131	6.38	1.32	0.28	0.44
8	A	883	883	21.56	4.94	0.22	0.36
9	A	323	323	0.40	0.39	0.39	0.56
10	A	150	150	3.64	0.12	0.74	0.85
11	B	3130	3130	34.35	13.07	0.75	0.86
12	B	3061	3061	9.60	35.57	0.75	0.86
13	B	1489	1489	9.15	8.51	0.75	0.86
14	B	1403	1403	8.10	0.25	0.75	0.86
15	B	1268	1268	6.93	3.28	0.75	0.86
16	B	1110	1110	60.11	3.57	0.75	0.86
17	B	913	913	39.71	2.65	0.75	0.86
18	B	495	495	15.44	0.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13463.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13463.1 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 B1B95/Def2TZVPP

A	B	C
0.58876	0.16761	0.14703

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

Geometric Data calculated at B1B95/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.699	0.505
C2	-0.265	-0.699	0.505
F3	-0.265	1.423	-0.541
F4	0.265	-1.423	-0.541
H5	-0.010	1.194	1.437
H6	1.349	0.698	0.401
H7	0.010	-1.194	1.437
H8	-1.349	-0.698	0.401

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4957	1.3774	2.3657	1.0909	1.0893	2.1259	2.1377
C2	1.4957		2.3657	1.3774	2.1259	2.1377	1.0909	1.0893
F3	1.3774	2.3657		2.8952	2.0070	2.0047	3.2918	2.5612
F4	2.3657	1.3774	2.8952		3.2918	2.5612	2.0070	2.0047
H5	1.0909	2.1259	2.0070	3.2918		1.7800	2.3882	2.5392
H6	1.0893	2.1377	2.0047	2.5612	1.7800		2.5392	3.0385
H7	2.1259	1.0909	3.2918	2.0070	2.3882	2.5392		1.7800
H8	2.1377	1.0893	2.5612	2.0047	2.5392	3.0385	1.7800

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	110.789	C1	C2	H7	109.554
C1	C2	H8	110.585	C2	C1	F3	110.789
C2	C1	H5	109.554	C2	C1	H6	110.585
F3	C1	H5	108.249	F3	C1	H6	108.152
F4	C2	H7	108.249	F4	C2	H8	108.152
H5	C1	H6	109.463	H7	C2	H8	109.463

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.068
2	C	0.068
3	F	-0.230
4	F	-0.230
5	H	0.074
6	H	0.089
7	H	0.074
8	H	0.089

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	2.640	2.640
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.646	1.638	0.000
y	1.638	-26.014	0.000
z	0.000	0.000	-22.306

Traceless
	x	y	z
x	2.514	1.638	0.000
y	1.638	-4.038	0.000
z	0.000	0.000	1.524

Polar
3z²-r²	3.048
x²-y²	4.368
xy	1.638
xz	0.000
yz	0.000

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

	x	y	z
x	3.880	0.047	0.000
y	0.047	4.174	0.000
z	0.000	0.000	4.011

<r²> (average value of r²) Å²

<r²>	79.230
(<r²>)^1/2	8.901

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

using model chemistry: B1B95/Def2TZVPP

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: B1B95/Def2TZVPP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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