CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H anti	¹A_g
1	2	no	C2 gauche	¹A

Conformer 1 (C2H anti)

Jump to S1C2

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-277.904795
Energy at 298.15K
HF Energy	-277.763463
Nuclear repulsion energy	123.122171

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/6-31G

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	3124	3124	0.00	194.19	0.09	0.17
2	A_g	1581	1581	0.00	24.64	0.73	0.85
3	A_g	1475	1475	0.00	5.24	0.75	0.85
4	A_g	1115	1115	0.00	8.52	0.47	0.64
5	A_g	1004	1004	0.00	13.69	0.46	0.63
6	A_g	442	442	0.00	3.94	0.51	0.68
7	A_u	3206	3206	50.75	0.00	0.00	0.00
8	A_u	1218	1218	2.61	0.00	0.00	0.00
9	A_u	853	853	0.02	0.00	0.00	0.00
10	A_u	129	129	18.98	0.00	0.00	0.00
11	B_g	3181	3181	0.00	116.93	0.75	0.86
12	B_g	1335	1335	0.00	16.02	0.75	0.86
13	B_g	1173	1173	0.00	14.03	0.75	0.86
14	B_u	3130	3130	41.17	0.00	0.09	0.17
15	B_u	1591	1591	2.16	0.00	0.00	0.00
16	B_u	1387	1387	8.64	0.00	0.00	0.00
17	B_u	1019	1019	122.67	0.00	0.00	0.00
18	B_u	264	264	27.48	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13612.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13612.6 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/6-31G

A	B	C
1.03348	0.12412	0.11571

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.441	0.617	0.000
C2	-0.441	-0.617	0.000
F3	-0.441	1.764	0.000
F4	0.441	-1.764	0.000
H5	1.063	0.664	0.894
H6	1.063	0.664	-0.894
H7	-1.063	-0.664	0.894
H8	-1.063	-0.664	-0.894

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5163	1.4461	2.3806	1.0905	1.0905	2.1685	2.1685
C2	1.5163		2.3806	1.4461	2.1685	2.1685	1.0905	1.0905
F3	1.4461	2.3806		3.6356	2.0662	2.0662	2.6612	2.6612
F4	2.3806	1.4461	3.6356		2.6612	2.6612	2.0662	2.0662
H5	1.0905	2.1685	2.0662	2.6612		1.7880	2.5074	3.0796
H6	1.0905	2.1685	2.0662	2.6612	1.7880		3.0796	2.5074
H7	2.1685	1.0905	2.6612	2.0662	2.5074	3.0796		1.7880
H8	2.1685	1.0905	2.6612	2.0662	3.0796	2.5074	1.7880

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	106.931	C1	C2	H7	111.539
C1	C2	H8	111.539	C2	C1	F3	106.931
C2	C1	H5	111.539	C2	C1	H6	111.539
F3	C1	H5	108.270	F3	C1	H6	108.270
F4	C2	H7	108.270	F4	C2	H8	108.270
H5	C1	H6	110.131	H7	C2	H8	110.131

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.035
2	C	0.035
3	F	-0.366
4	F	-0.366
5	H	0.165
6	H	0.165
7	H	0.165
8	H	0.165

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	-21.749	3.624	0.000
y	3.624	-30.778	0.000
z	0.000	0.000	-21.396

Traceless
	x	y	z
x	4.338	3.624	0.000
y	3.624	-9.205	0.000
z	0.000	0.000	4.867

Polar
3z²-r²	9.734
x²-y²	9.029
xy	3.624
xz	0.000
yz	0.000

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

	x	y	z
x	3.279	-0.197	0.000
y	-0.197	3.383	0.000
z	0.000	0.000	3.049

<r²> (average value of r²) Å²

<r²>	91.251
(<r²>)^1/2	9.553

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-277.904271
Energy at 298.15K
HF Energy	-277.762735
Nuclear repulsion energy	125.169060

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/6-31G

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	3168	3168	14.00	98.62	0.72	0.83
2	A	3110	3110	28.52	164.61	0.02	0.04
3	A	1558	1558	0.49	4.02	0.69	0.82
4	A	1457	1457	11.15	5.53	0.71	0.83
5	A	1304	1304	0.38	25.49	0.73	0.84
6	A	1149	1149	1.53	3.90	0.50	0.67
7	A	1095	1095	36.41	5.54	0.67	0.80
8	A	872	872	31.58	7.35	0.17	0.28
9	A	321	321	0.76	0.47	0.40	0.57
10	A	144	144	5.57	0.19	0.72	0.84
11	B	3180	3180	32.57	12.57	0.75	0.86
12	B	3098	3098	11.24	43.12	0.75	0.86
13	B	1559	1559	5.87	18.68	0.75	0.86
14	B	1452	1452	8.86	1.28	0.75	0.86
15	B	1246	1246	2.60	7.51	0.75	0.86
16	B	1064	1064	15.92	3.53	0.75	0.86
17	B	903	903	40.03	6.39	0.75	0.86
18	B	480	480	21.11	1.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13580.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13580.8 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/6-31G

A	B	C
0.54895	0.16106	0.14095

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	0.697	0.529
C2	-0.285	-0.697	0.529
F3	-0.285	1.454	-0.558
F4	0.285	-1.454	-0.558
H5	0.033	1.216	1.458
H6	1.368	0.677	0.391
H7	-0.033	-1.216	1.458
H8	-1.368	-0.677	0.391

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5056	1.4429	2.4098	1.0934	1.0913	2.1497	2.1534
C2	1.5056		2.4098	1.4429	2.1497	2.1534	1.0934	1.0913
F3	1.4429	2.4098		2.9629	2.0554	2.0584	3.3549	2.5711
F4	2.4098	1.4429	2.9629		3.3549	2.5711	2.0554	2.0584
H5	1.0934	2.1497	2.0554	3.3549		1.7917	2.4322	2.5851
H6	1.0913	2.1534	2.0584	2.5711	1.7917		2.5851	3.0517
H7	2.1497	1.0934	3.3549	2.0554	2.4322	2.5851		1.7917
H8	2.1534	1.0913	2.5711	2.0584	2.5851	3.0517	1.7917

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	109.612	C1	C2	H7	110.603
C1	C2	H8	111.032	C2	C1	F3	109.612
C2	C1	H5	110.603	C2	C1	H6	111.032
F3	C1	H5	107.469	F3	C1	H6	107.829
F4	C2	H7	107.469	F4	C2	H8	107.829
H5	C1	H6	110.187	H7	C2	H8	110.187

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.042
2	C	0.042
3	F	-0.361
4	F	-0.361
5	H	0.147
6	H	0.171
7	H	0.147
8	H	0.171

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	3.296	3.296
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.481	2.086	0.000
y	2.086	-27.040	0.000
z	0.000	0.000	-22.190

Traceless
	x	y	z
x	3.134	2.086	0.000
y	2.086	-5.205	0.000
z	0.000	0.000	2.070

Polar
3z²-r²	4.140
x²-y²	5.559
xy	2.086
xz	0.000
yz	0.000

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

	x	y	z
x	3.146	-0.072	0.000
y	-0.072	3.320	0.000
z	0.000	0.000	3.369

<r²> (average value of r²) Å²

<r²>	82.179
(<r²>)^1/2	9.065

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

using model chemistry: B2PLYP/6-31G

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/6-31G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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