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/daug-cc-pVTZ

	hartrees
Energy at 0K	-278.310615
Energy at 298.15K
HF Energy	-278.310615
Nuclear repulsion energy	126.212912

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/daug-cc-pVTZ

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	3074	3074	0.00	254.36	0.05	0.10
2	A_g	1514	1514	0.00	7.61	0.72	0.84
3	A_g	1446	1446	0.00	1.91	0.43	0.60
4	A_g	1100	1100	0.00	6.85	0.60	0.75
5	A_g	1085	1085	0.00	8.54	0.26	0.41
6	A_g	460	460	0.00	2.48	0.35	0.52
7	A_u	3146	3146	40.38	0.00	0.00	0.00
8	A_u	1236	1236	4.61	0.00	0.00	0.00
9	A_u	811	811	0.04	0.00	0.00	0.00
10	A_u	112	112	12.68	0.00	0.00	0.00
11	B_g	3119	3119	0.00	109.14	0.75	0.86
12	B_g	1303	1303	0.00	6.90	0.75	0.86
13	B_g	1174	1174	0.00	1.15	0.75	0.86
14	B_u	3080	3080	56.00	0.00	0.00	0.00
15	B_u	1523	1523	4.70	0.00	0.00	0.00
16	B_u	1357	1357	6.64	0.00	0.00	0.00
17	B_u	1098	1098	221.33	0.00	0.00	0.00
18	B_u	275	275	18.77	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13456.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13456.1 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/daug-cc-pVTZ

A	B	C
1.07892	0.13022	0.12153

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

Geometric Data calculated at B1B95/daug-cc-pVTZ

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	1.717	0.000
F4	0.422	-1.717	0.000
H5	1.049	0.671	0.889
H6	1.049	0.671	-0.889
H7	-1.049	-0.671	0.889
H8	-1.049	-0.671	-0.889

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5088	1.3804	2.3422	1.0884	1.0884	2.1526	2.1526
C2	1.5088		2.3422	1.3804	2.1526	2.1526	1.0884	1.0884
F3	1.3804	2.3422		3.5364	2.0121	2.0121	2.6239	2.6239
F4	2.3422	1.3804	3.5364		2.6239	2.6239	2.0121	2.0121
H5	1.0884	2.1526	2.0121	2.6239		1.7777	2.4899	3.0594
H6	1.0884	2.1526	2.0121	2.6239	1.7777		3.0594	2.4899
H7	2.1526	1.0884	2.6239	2.0121	2.4899	3.0594		1.7777
H8	2.1526	1.0884	2.6239	2.0121	3.0594	2.4899	1.7777

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	110.917
C1	C2	H8	110.917	C2	C1	F3	108.242
C2	C1	H5	110.917	C2	C1	H6	110.917
F3	C1	H5	108.596	F3	C1	H6	108.596
F4	C2	H7	108.596	F4	C2	H8	108.596
H5	C1	H6	109.505	H7	C2	H8	109.505

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.188
2	C	-0.188
3	F	-0.843
4	F	-0.843
5	H	0.515
6	H	0.515
7	H	0.515
8	H	0.515

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	-22.177	3.143	0.000
y	3.143	-29.223	0.000
z	0.000	0.000	-21.508

Traceless
	x	y	z
x	3.189	3.143	0.000
y	3.143	-7.381	0.000
z	0.000	0.000	4.192

Polar
3z²-r²	8.384
x²-y²	7.047
xy	3.143
xz	0.000
yz	0.000

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

	x	y	z
x	4.393	-0.037	0.000
y	-0.037	4.599	0.000
z	0.000	0.000	4.034

<r²> (average value of r²) Å²

<r²>	87.646
(<r²>)^1/2	9.362

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B1B95/daug-cc-pVTZ

	hartrees
Energy at 0K	-278.312409
Energy at 298.15K
HF Energy	-278.312409
Nuclear repulsion energy	128.240817

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/daug-cc-pVTZ

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	3114	3114	13.66	85.15	0.75	0.85
2	A	3069	3069	36.08	238.57	0.02	0.03
3	A	1487	1487	0.70	1.45	0.66	0.80
4	A	1437	1437	11.81	1.19	0.24	0.39
5	A	1308	1308	3.57	8.25	0.65	0.79
6	A	1137	1137	90.32	3.41	0.39	0.56
7	A	1129	1129	8.21	1.31	0.30	0.46
8	A	880	880	20.83	5.90	0.16	0.27
9	A	322	322	0.46	0.40	0.28	0.44
10	A	149	149	3.67	0.11	0.75	0.86
11	B	3127	3127	30.85	11.90	0.75	0.86
12	B	3059	3059	8.65	32.30	0.75	0.86
13	B	1486	1486	10.25	6.62	0.75	0.86
14	B	1398	1398	7.11	0.01	0.75	0.86
15	B	1266	1266	7.64	2.06	0.75	0.86
16	B	1106	1106	63.04	3.76	0.75	0.86
17	B	911	911	40.30	2.18	0.75	0.86
18	B	495	495	15.77	0.44	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13439.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13439.6 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/daug-cc-pVTZ

A	B	C
0.58846	0.16731	0.14679

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

Geometric Data calculated at B1B95/daug-cc-pVTZ

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	1.425	-0.541
F4	0.265	-1.425	-0.541
H5	-0.010	1.194	1.437
H6	1.349	0.699	0.399
H7	0.010	-1.194	1.437
H8	-1.349	-0.699	0.399

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4959	1.3787	2.3673	1.0907	1.0891	2.1256	2.1385
C2	1.4959		2.3673	1.3787	2.1256	2.1385	1.0907	1.0891
F3	1.3787	2.3673		2.8984	2.0072	2.0046	3.2930	2.5628
F4	2.3673	1.3787	2.8984		3.2930	2.5628	2.0072	2.0046
H5	1.0907	2.1256	2.0072	3.2930		1.7805	2.3880	2.5401
H6	1.0891	2.1385	2.0046	2.5628	1.7805		2.5401	3.0392
H7	2.1256	1.0907	3.2930	2.0072	2.3880	2.5401		1.7805
H8	2.1385	1.0891	2.5628	2.0046	2.5401	3.0392	1.7805

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	110.813	C1	C2	H7	109.534
C1	C2	H8	110.653	C2	C1	F3	110.813
C2	C1	H5	109.534	C2	C1	H6	110.653
F3	C1	H5	108.187	F3	C1	H6	108.067
F4	C2	H7	108.187	F4	C2	H8	108.067
H5	C1	H6	109.535	H7	C2	H8	109.535

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.310
2	C	-0.310
3	F	-0.812
4	F	-0.812
5	H	0.685
6	H	0.436
7	H	0.685
8	H	0.436

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	2.691	2.691
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.743	1.712	0.000
y	1.712	-26.210	0.000
z	0.000	0.000	-22.457

Traceless
	x	y	z
x	2.590	1.712	0.000
y	1.712	-4.110	0.000
z	0.000	0.000	1.520

Polar
3z²-r²	3.039
x²-y²	4.467
xy	1.712
xz	0.000
yz	0.000

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

	x	y	z
x	4.188	0.049	0.000
y	0.049	4.567	0.000
z	0.000	0.000	4.358

<r²> (average value of r²) Å²

<r²>	79.413
(<r²>)^1/2	8.911

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

using model chemistry: B1B95/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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