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

	hartrees
Energy at 0K	-277.030979
Energy at 298.15K
HF Energy	-277.030979
Nuclear repulsion energy	127.282769

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 HF/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	3206	2913	0.00	222.72	0.06	0.12
2	A_g	1647	1497	0.00	6.24	0.75	0.86
3	A_g	1590	1444	0.00	2.56	0.28	0.44
4	A_g	1182	1074	0.00	9.08	0.72	0.84
5	A_g	1155	1050	0.00	8.18	0.15	0.26
6	A_g	497	452	0.00	2.24	0.34	0.50
7	A_u	3272	2973	64.03	0.00	0.00	0.00
8	A_u	1352	1229	8.32	0.00	0.00	0.00
9	A_u	873	793	0.05	0.00	0.00	0.00
10	A_u	138	125	15.71	0.00	0.00	0.00
11	B_g	3243	2946	0.00	102.68	0.75	0.86
12	B_g	1408	1280	0.00	6.76	0.75	0.86
13	B_g	1286	1168	0.00	1.10	0.75	0.86
14	B_u	3209	2916	70.33	0.00	0.00	0.00
15	B_u	1652	1501	4.55	0.00	0.00	0.00
16	B_u	1483	1348	13.64	0.00	0.00	0.00
17	B_u	1180	1072	282.03	0.00	0.00	0.00
18	B_u	312	283	22.99	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14341.9 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 13031.0 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 HF/6-311+G(3df,2p)

A	B	C
1.08942	0.13247	0.12355

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.419	0.629	0.000
C2	-0.419	-0.629	0.000
F3	-0.419	1.700	0.000
F4	0.419	-1.700	0.000
H5	1.042	0.678	0.882
H6	1.042	0.678	-0.882
H7	-1.042	-0.678	0.882
H8	-1.042	-0.678	-0.882

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5120	1.3603	2.3291	1.0813	1.0813	2.1503	2.1503
C2	1.5120		2.3291	1.3603	2.1503	2.1503	1.0813	1.0813
F3	1.3603	2.3291		3.5020	1.9897	1.9897	2.6121	2.6121
F4	2.3291	1.3603	3.5020		2.6121	2.6121	1.9897	1.9897
H5	1.0813	2.1503	1.9897	2.6121		1.7650	2.4869	3.0496
H6	1.0813	2.1503	1.9897	2.6121	1.7650		3.0496	2.4869
H7	2.1503	1.0813	2.6121	1.9897	2.4869	3.0496		1.7650
H8	2.1503	1.0813	2.6121	1.9897	3.0496	2.4869	1.7650

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	108.246	C1	C2	H7	110.940
C1	C2	H8	110.940	C2	C1	F3	108.246
C2	C1	H5	110.940	C2	C1	H6	110.940
F3	C1	H5	108.621	F3	C1	H6	108.621
F4	C2	H7	108.621	F4	C2	H8	108.621
H5	C1	H6	109.404	H7	C2	H8	109.404

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.293
2	C	0.293
3	F	-0.545
4	F	-0.545
5	H	0.126
6	H	0.126
7	H	0.126
8	H	0.126

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	-22.053	3.482	0.000
y	3.482	-29.669	0.000
z	0.000	0.000	-21.324

Traceless
	x	y	z
x	3.443	3.482	0.000
y	3.482	-7.980	0.000
z	0.000	0.000	4.537

Polar
3z²-r²	9.074
x²-y²	7.615
xy	3.482
xz	0.000
yz	0.000

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

	x	y	z
x	3.886	-0.033	0.000
y	-0.033	4.036	0.000
z	0.000	0.000	3.618

<r²> (average value of r²) Å²

<r²>	86.553
(<r²>)^1/2	9.303

Conformer 2 (C2 gauche)

Jump to S1C1

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

	hartrees
Energy at 0K	-277.031554
Energy at 298.15K
HF Energy	-277.031554
Nuclear repulsion energy	129.407359

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 HF/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	3239	2943	21.74	78.42	0.75	0.85
2	A	3202	2909	44.89	203.37	0.02	0.04
3	A	1624	1476	0.76	1.20	0.73	0.84
4	A	1580	1436	14.67	1.56	0.05	0.10
5	A	1417	1287	5.80	7.51	0.67	0.80
6	A	1238	1124	44.49	1.97	0.12	0.22
7	A	1218	1107	79.70	3.53	0.72	0.84
8	A	941	855	27.31	6.92	0.14	0.25
9	A	347	316	0.31	0.28	0.28	0.44
10	A	161	147	4.42	0.07	0.75	0.86
11	B	3254	2957	52.26	10.48	0.75	0.86
12	B	3187	2896	12.13	33.00	0.75	0.86
13	B	1622	1473	7.64	5.48	0.75	0.86
14	B	1532	1392	10.96	0.02	0.75	0.86
15	B	1379	1253	10.62	2.12	0.75	0.86
16	B	1200	1090	64.16	3.78	0.75	0.86
17	B	989	899	54.75	2.32	0.75	0.86
18	B	543	494	20.84	0.37	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14335.8 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 13025.5 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 HF/6-311+G(3df,2p)

A	B	C
0.59512	0.17126	0.14975

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.260	0.705	0.504
C2	-0.260	-0.705	0.504
F3	-0.260	1.403	-0.540
F4	0.260	-1.403	-0.540
H5	-0.033	1.200	1.422
H6	1.338	0.715	0.414
H7	0.033	-1.200	1.422
H8	-1.338	-0.715	0.414

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5025	1.3583	2.3520	1.0833	1.0818	2.1270	2.1390
C2	1.5025		2.3520	1.3583	2.1270	2.1390	1.0833	1.0818
F3	1.3583	2.3520		2.8535	1.9847	1.9830	3.2724	2.5606
F4	2.3520	1.3583	2.8535		3.2724	2.5606	1.9847	1.9830
H5	1.0833	2.1270	1.9847	3.2724		1.7691	2.4014	2.5273
H6	1.0818	2.1390	1.9830	2.5606	1.7691		2.5273	3.0334
H7	2.1270	1.0833	3.2724	1.9847	2.4014	2.5273		1.7691
H8	2.1390	1.0818	2.5606	1.9830	2.5273	3.0334	1.7691

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	110.499	C1	C2	H7	109.620
C1	C2	H8	110.673	C2	C1	F3	110.499
C2	C1	H5	109.620	C2	C1	H6	110.673
F3	C1	H5	108.227	F3	C1	H6	108.183
F4	C2	H7	108.227	F4	C2	H8	108.183
H5	C1	H6	109.589	H7	C2	H8	109.589

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.296
2	C	0.296
3	F	-0.550
4	F	-0.550
5	H	0.125
6	H	0.129
7	H	0.125
8	H	0.129

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	2.912	2.912
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.581	1.829	0.000
y	1.829	-26.249	0.000
z	0.000	0.000	-22.465

Traceless
	x	y	z
x	2.776	1.829	0.000
y	1.829	-4.226	0.000
z	0.000	0.000	1.451

Polar
3z²-r²	2.901
x²-y²	4.668
xy	1.829
xz	0.000
yz	0.000

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

	x	y	z
x	3.727	0.026	0.000
y	0.026	3.993	0.000
z	0.000	0.000	3.860

<r²> (average value of r²) Å²

<r²>	78.202
(<r²>)^1/2	8.843

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

using model chemistry: HF/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: HF/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)