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/TZVP

	hartrees
Energy at 0K	-278.179570
Energy at 298.15K
HF Energy	-277.950573
Nuclear repulsion energy	125.398019

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/TZVP

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	3094	2953	0.00	229.92	0.08	0.14
2	A_g	1537	1467	0.00	13.07	0.75	0.86
3	A_g	1478	1410	0.00	3.32	0.58	0.74
4	A_g	1097	1047	0.00	7.10	0.44	0.61
5	A_g	1058	1010	0.00	9.73	0.54	0.70
6	A_g	459	438	0.00	3.41	0.47	0.64
7	A_u	3169	3024	46.56	0.00	0.00	0.00
8	A_u	1254	1197	4.18	0.00	0.00	0.00
9	A_u	835	797	0.10	0.00	0.00	0.00
10	A_u	119	114	15.28	0.00	0.00	0.00
11	B_g	3144	3001	0.00	116.42	0.75	0.86
12	B_g	1316	1256	0.00	15.10	0.75	0.86
13	B_g	1196	1141	0.00	4.04	0.75	0.86
14	B_u	3100	2958	55.05	0.00	0.08	0.14
15	B_u	1546	1476	3.17	0.00	0.00	0.00
16	B_u	1388	1325	11.50	0.00	0.00	0.00
17	B_u	1062	1013	214.83	0.00	0.54	0.70
18	B_u	285	272	22.24	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13567.5 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 12948.9 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 B2PLYP/TZVP

A	B	C
1.06924	0.12839	0.11984

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.626	0.000
C2	-0.426	-0.626	0.000
F3	-0.426	1.730	0.000
F4	0.426	-1.730	0.000
H5	1.050	0.673	0.891
H6	1.050	0.673	-0.891
H7	-1.050	-0.673	0.891
H8	-1.050	-0.673	-0.891

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5148	1.3943	2.3564	1.0890	1.0890	2.1589	2.1589
C2	1.5148		2.3564	1.3943	2.1589	2.1589	1.0890	1.0890
F3	1.3943	2.3564		3.5635	2.0222	2.0222	2.6381	2.6381
F4	2.3564	1.3943	3.5635		2.6381	2.6381	2.0222	2.0222
H5	1.0890	2.1589	2.0222	2.6381		1.7825	2.4943	3.0658
H6	1.0890	2.1589	2.0222	2.6381	1.7825		3.0658	2.4943
H7	2.1589	1.0890	2.6381	2.0222	2.4943	3.0658		1.7825
H8	2.1589	1.0890	2.6381	2.0222	3.0658	2.4943	1.7825

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	108.120	C1	C2	H7	110.968
C1	C2	H8	110.968	C2	C1	F3	108.120
C2	C1	H5	110.968	C2	C1	H6	110.968
F3	C1	H5	108.418	F3	C1	H6	108.418
F4	C2	H7	108.418	F4	C2	H8	108.418
H5	C1	H6	109.861	H7	C2	H8	109.861

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.035
2	C	0.035
3	F	-0.253
4	F	-0.253
5	H	0.109
6	H	0.109
7	H	0.109
8	H	0.109

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	-22.333	3.297	0.000
y	3.297	-30.055	0.000
z	0.000	0.000	-21.721

Traceless
	x	y	z
x	3.555	3.297	0.000
y	3.297	-8.028	0.000
z	0.000	0.000	4.473

Polar
3z²-r²	8.946
x²-y²	7.722
xy	3.297
xz	0.000
yz	0.000

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

	x	y	z
x	3.825	-0.048	0.000
y	-0.048	3.924	0.000
z	0.000	0.000	3.584

<r²> (average value of r²) Å²

<r²>	88.855
(<r²>)^1/2	9.426

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-278.180599
Energy at 298.15K
HF Energy	-277.951377
Nuclear repulsion energy	127.432798

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/TZVP

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	3133	2990	13.30	95.89	0.72	0.84
2	A	3083	2942	38.08	206.95	0.02	0.03
3	A	1510	1441	0.06	1.73	0.70	0.82
4	A	1465	1398	14.96	3.50	0.49	0.66
5	A	1321	1261	1.66	16.98	0.72	0.84
6	A	1145	1093	0.17	1.08	0.07	0.13
7	A	1114	1064	87.17	4.44	0.68	0.81
8	A	876	836	32.49	5.18	0.22	0.37
9	A	328	313	0.26	0.58	0.34	0.50
10	A	153	146	4.39	0.14	0.69	0.82
11	B	3146	3003	35.50	11.45	0.75	0.86
12	B	3073	2932	9.15	38.21	0.75	0.86
13	B	1508	1439	8.50	10.60	0.75	0.86
14	B	1429	1364	10.74	1.09	0.75	0.86
15	B	1278	1220	4.10	4.65	0.75	0.86
16	B	1090	1040	48.79	3.68	0.75	0.86
17	B	911	870	51.24	3.95	0.75	0.86
18	B	502	479	17.82	0.71	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13532.1 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 12915.0 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/TZVP

A	B	C
0.58106	0.16505	0.14478

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.702	0.509
C2	-0.268	-0.702	0.509
F3	-0.268	1.436	-0.544
F4	0.268	-1.436	-0.544
H5	-0.012	1.196	1.442
H6	1.352	0.699	0.403
H7	0.012	-1.196	1.442
H8	-1.352	-0.699	0.403

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5019	1.3914	2.3828	1.0919	1.0898	2.1301	2.1445
C2	1.5019		2.3828	1.3914	2.1301	2.1445	1.0919	1.0898
F3	1.3914	2.3828		2.9209	2.0166	2.0160	3.3091	2.5752
F4	2.3828	1.3914	2.9209		3.3091	2.5752	2.0166	2.0160
H5	1.0919	2.1301	2.0166	3.3091		1.7852	2.3931	2.5439
H6	1.0898	2.1445	2.0160	2.5752	1.7852		2.5439	3.0451
H7	2.1301	1.0919	3.3091	2.0166	2.3931	2.5439		1.7852
H8	2.1445	1.0898	2.5752	2.0160	2.5439	3.0451	1.7852

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	110.831	C1	C2	H7	109.402
C1	C2	H8	110.673	C2	C1	F3	110.831
C2	C1	H5	109.402	C2	C1	H6	110.673
F3	C1	H5	107.993	F3	C1	H6	108.066
F4	C2	H7	107.993	F4	C2	H8	108.066
H5	C1	H6	109.825	H7	C2	H8	109.825

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.039
2	C	0.039
3	F	-0.246
4	F	-0.246
5	H	0.095
6	H	0.113
7	H	0.095
8	H	0.113

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	2.909	2.909
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.933	1.801	0.000
y	1.801	-26.808	0.000
z	0.000	0.000	-22.622

Traceless
	x	y	z
x	2.782	1.801	0.000
y	1.801	-4.530	0.000
z	0.000	0.000	1.748

Polar
3z²-r²	3.497
x²-y²	4.875
xy	1.801
xz	0.000
yz	0.000

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

	x	y	z
x	3.702	0.014	0.000
y	0.014	3.912	0.000
z	0.000	0.000	3.833

<r²> (average value of r²) Å²

<r²>	80.446
(<r²>)^1/2	8.969

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

using model chemistry: B2PLYP/TZVP

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/TZVP

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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