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 B2PLYP/daug-cc-pVDZ

	hartrees
Energy at 0K	-278.105357
Energy at 298.15K
HF Energy	-277.876915
Nuclear repulsion energy	124.707918

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 B2PLYP/daug-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	3092	3092	0.00	248.28	0.05	0.10
2	A_g	1503	1503	0.00	6.73	0.75	0.85
3	A_g	1429	1429	0.00	2.63	0.49	0.66
4	A_g	1103	1103	0.00	6.92	0.37	0.54
5	A_g	1031	1031	0.00	11.67	0.36	0.53
6	A_g	452	452	0.00	2.80	0.33	0.49
7	A_u	3173	3173	36.66	0.00	0.00	0.00
8	A_u	1219	1219	4.07	0.00	0.00	0.00
9	A_u	811	811	0.01	0.00	0.00	0.00
10	A_u	116	116	13.97	0.00	0.00	0.00
11	B_g	3149	3149	0.00	104.99	0.75	0.86
12	B_g	1290	1290	0.00	6.50	0.75	0.86
13	B_g	1163	1163	0.00	1.48	0.75	0.86
14	B_u	3098	3098	51.82	0.00	0.00	0.00
15	B_u	1509	1509	3.83	0.00	0.74	0.85
16	B_u	1338	1338	5.73	0.00	0.00	0.00
17	B_u	1038	1038	219.09	0.00	0.00	0.00
18	B_u	280	280	20.56	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13395.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13395.5 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 B2PLYP/daug-cc-pVDZ

A	B	C
1.05247	0.12738	0.11885

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

Geometric Data calculated at B2PLYP/daug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.430	0.625	0.000
C2	-0.430	-0.625	0.000
F3	-0.430	1.737	0.000
F4	0.430	-1.737	0.000
H5	1.055	0.679	0.899
H6	1.055	0.679	-0.899
H7	-1.055	-0.679	0.899
H8	-1.055	-0.679	-0.899

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5176	1.4060	2.3620	1.0965	1.0965	2.1720	2.1720
C2	1.5176		2.3620	1.4060	2.1720	2.1720	1.0965	1.0965
F3	1.4060	2.3620		3.5789	2.0332	2.0332	2.6530	2.6530
F4	2.3620	1.4060	3.5789		2.6530	2.6530	2.0332	2.0332
H5	1.0965	2.1720	2.0332	2.6530		1.7982	2.5105	3.0881
H6	1.0965	2.1720	2.0332	2.6530	1.7982		3.0881	2.5105
H7	2.1720	1.0965	2.6530	2.0332	2.5105	3.0881		1.7982
H8	2.1720	1.0965	2.6530	2.0332	3.0881	2.5105	1.7982

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	107.724	C1	C2	H7	111.358
C1	C2	H8	111.358	C2	C1	F3	107.724
C2	C1	H5	111.358	C2	C1	H6	111.358
F3	C1	H5	108.044	F3	C1	H6	108.044
F4	C2	H7	108.044	F4	C2	H8	108.044
H5	C1	H6	110.166	H7	C2	H8	110.166

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.381
2	C	1.381
3	F	-0.678
4	F	-0.678
5	H	-0.352
6	H	-0.352
7	H	-0.352
8	H	-0.352

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	-22.529	3.306	0.000
y	3.306	-30.075	0.000
z	0.000	0.000	-21.861

Traceless
	x	y	z
x	3.438	3.306	0.000
y	3.306	-7.880	0.000
z	0.000	0.000	4.441

Polar
3z²-r²	8.883
x²-y²	7.545
xy	3.306
xz	0.000
yz	0.000

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

	x	y	z
x	4.470	-0.091	0.000
y	-0.091	4.743	0.000
z	0.000	0.000	4.091

<r²> (average value of r²) Å²

<r²>	89.587
(<r²>)^1/2	9.465

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B2PLYP/daug-cc-pVDZ

	hartrees
Energy at 0K	-278.106717
Energy at 298.15K
HF Energy	-277.878029
Nuclear repulsion energy	126.787249

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 B2PLYP/daug-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	3139	3139	9.97	87.41	0.72	0.84
2	A	3081	3081	39.47	232.98	0.01	0.02
3	A	1475	1475	1.88	1.26	0.75	0.85
4	A	1425	1425	9.52	1.34	0.23	0.37
5	A	1293	1293	2.69	8.46	0.65	0.79
6	A	1128	1128	7.11	1.60	0.31	0.47
7	A	1101	1101	79.22	3.90	0.38	0.56
8	A	867	867	30.94	7.18	0.12	0.22
9	A	320	320	0.46	0.45	0.29	0.45
10	A	148	148	3.81	0.15	0.75	0.86
11	B	3151	3151	28.51	12.12	0.75	0.86
12	B	3072	3072	7.88	32.87	0.75	0.86
13	B	1472	1472	8.61	6.68	0.75	0.86
14	B	1381	1381	6.79	0.01	0.75	0.86
15	B	1247	1247	5.92	2.10	0.75	0.86
16	B	1064	1064	52.59	3.72	0.75	0.86
17	B	890	890	49.60	2.88	0.75	0.86
18	B	492	492	16.98	0.50	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13371.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13371.6 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 B2PLYP/daug-cc-pVDZ

A	B	C
0.56995	0.16458	0.14398

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

Geometric Data calculated at B2PLYP/daug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.270	0.703	0.516
C2	-0.270	-0.703	0.516
F3	-0.270	1.436	-0.550
F4	0.270	-1.436	-0.550
H5	-0.017	1.210	1.449
H6	1.361	0.707	0.404
H7	0.017	-1.210	1.449
H8	-1.361	-0.707	0.404

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5052	1.4026	2.3900	1.0993	1.0972	2.1425	2.1586
C2	1.5052		2.3900	1.4026	2.1425	2.1586	1.0993	1.0972
F3	1.4026	2.3900		2.9227	2.0275	2.0256	3.3285	2.5874
F4	2.3900	1.4026	2.9227		3.3285	2.5874	2.0275	2.0256
H5	1.0993	2.1425	2.0275	3.3285		1.8007	2.4200	2.5637
H6	1.0972	2.1586	2.0256	2.5874	1.8007		2.5637	3.0677
H7	2.1425	1.0993	3.3285	2.0275	2.4200	2.5637		1.8007
H8	2.1586	1.0972	2.5874	2.0256	2.5637	3.0677	1.8007

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	110.508	C1	C2	H7	109.718
C1	C2	H8	111.120	C2	C1	F3	110.508
C2	C1	H5	109.718	C2	C1	H6	111.120
F3	C1	H5	107.650	F3	C1	H6	107.627
F4	C2	H7	107.650	F4	C2	H8	107.627
H5	C1	H6	110.136	H7	C2	H8	110.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.441
2	C	1.441
3	F	-0.576
4	F	-0.576
5	H	-0.463
6	H	-0.402
7	H	-0.463
8	H	-0.402

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	2.855	2.855
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.097	1.792	0.000
y	1.792	-26.859	0.000
z	0.000	0.000	-22.789

Traceless
	x	y	z
x	2.727	1.792	0.000
y	1.792	-4.416	0.000
z	0.000	0.000	1.689

Polar
3z²-r²	3.377
x²-y²	4.762
xy	1.792
xz	0.000
yz	0.000

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

	x	y	z
x	4.252	0.025	0.000
y	0.025	4.666	0.000
z	0.000	0.000	4.469

<r²> (average value of r²) Å²

<r²>	80.982
(<r²>)^1/2	8.999

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

using model chemistry: B2PLYP/daug-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: B2PLYP/daug-cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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