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 PBE1PBE/6-31G*

	hartrees
Energy at 0K	-277.992050
Energy at 298.15K
HF Energy	-277.992050
Nuclear repulsion energy	126.030604

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 PBE1PBE/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	3083	2930	0.00	198.73	0.09	0.17
2	A_g	1550	1473	0.00	22.86	0.72	0.83
3	A_g	1487	1413	0.00	3.88	0.69	0.82
4	A_g	1123	1067	0.00	9.61	0.67	0.80
5	A_g	1108	1053	0.00	6.05	0.29	0.45
6	A_g	467	444	0.00	2.74	0.52	0.69
7	A_u	3154	2998	71.10	0.00	0.00	0.00
8	A_u	1250	1188	2.65	0.00	0.00	0.00
9	A_u	823	782	0.02	0.00	0.00	0.00
10	A_u	134	128	11.21	0.00	0.00	0.00
11	B_g	3129	2973	0.00	127.50	0.75	0.86
12	B_g	1316	1251	0.00	18.95	0.75	0.86
13	B_g	1199	1139	0.00	5.73	0.75	0.86
14	B_u	3089	2935	66.30	0.00	0.00	0.00
15	B_u	1561	1483	2.51	0.00	0.00	0.00
16	B_u	1382	1313	17.56	0.00	0.00	0.00
17	B_u	1137	1081	185.77	0.00	0.00	0.00
18	B_u	274	260	17.04	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13632.4 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 12954.9 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 PBE1PBE/6-31G*

A	B	C
1.07213	0.13002	0.12130

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.628	0.000
C2	-0.422	-0.628	0.000
F3	-0.422	1.718	0.000
F4	0.422	-1.718	0.000
H5	1.059	0.662	0.891
H6	1.059	0.662	-0.891
H7	-1.059	-0.662	0.891
H8	-1.059	-0.662	-0.891

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5140	1.3784	2.3466	1.0959	1.0959	2.1569	2.1569
C2	1.5140		2.3466	1.3784	2.1569	2.1569	1.0959	1.0959
F3	1.3784	2.3466		3.5384	2.0254	2.0254	2.6201	2.6201
F4	2.3466	1.3784	3.5384		2.6201	2.6201	2.0254	2.0254
H5	1.0959	2.1569	2.0254	2.6201		1.7829	2.4971	3.0683
H6	1.0959	2.1569	2.0254	2.6201	1.7829		3.0683	2.4971
H7	2.1569	1.0959	2.6201	2.0254	2.4971	3.0683		1.7829
H8	2.1569	1.0959	2.6201	2.0254	3.0683	2.4971	1.7829

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	108.354	C1	C2	H7	110.443
C1	C2	H8	110.443	C2	C1	F3	108.354
C2	C1	H5	110.443	C2	C1	H6	110.443
F3	C1	H5	109.358	F3	C1	H6	109.358
F4	C2	H7	109.358	F4	C2	H8	109.358
H5	C1	H6	108.866	H7	C2	H8	108.866

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.034
2	C	-0.034
3	F	-0.310
4	F	-0.310
5	H	0.172
6	H	0.172
7	H	0.172
8	H	0.172

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	-21.569	2.480	0.000
y	2.480	-27.956	0.000
z	0.000	0.000	-21.254

Traceless
	x	y	z
x	3.036	2.480	0.000
y	2.480	-6.544	0.000
z	0.000	0.000	3.508

Polar
3z²-r²	7.016
x²-y²	6.387
xy	2.480
xz	0.000
yz	0.000

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

	x	y	z
x	3.507	0.037	0.000
y	0.037	3.428	0.000
z	0.000	0.000	3.381

<r²> (average value of r²) Å²

<r²>	87.368
(<r²>)^1/2	9.347

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-277.992713
Energy at 298.15K
HF Energy	-277.992713
Nuclear repulsion energy	128.204712

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 PBE1PBE/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	3123	2967	22.81	100.52	0.74	0.85
2	A	3077	2924	38.29	169.83	0.03	0.06
3	A	1531	1454	0.49	2.52	0.63	0.77
4	A	1473	1400	21.43	5.03	0.67	0.80
5	A	1323	1257	1.62	21.42	0.72	0.84
6	A	1166	1109	65.21	3.09	0.49	0.66
7	A	1151	1094	19.83	2.73	0.64	0.78
8	A	901	856	19.82	5.74	0.29	0.45
9	A	327	311	0.40	0.24	0.34	0.50
10	A	148	141	2.96	0.03	0.75	0.86
11	B	3136	2980	53.35	13.44	0.75	0.86
12	B	3066	2914	15.99	39.77	0.75	0.86
13	B	1527	1452	7.31	16.02	0.75	0.86
14	B	1437	1365	13.92	1.80	0.75	0.86
15	B	1279	1215	4.78	6.08	0.75	0.86
16	B	1136	1080	44.69	3.51	0.75	0.86
17	B	930	884	31.84	3.67	0.75	0.86
18	B	499	474	14.41	0.53	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13614.7 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 12938.1 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 PBE1PBE/6-31G*

A	B	C
0.57832	0.16944	0.14767

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.262	0.705	0.511
C2	-0.262	-0.705	0.511
F3	-0.262	1.412	-0.548
F4	0.262	-1.412	-0.548
H5	-0.021	1.204	1.447
H6	1.355	0.699	0.425
H7	0.021	-1.204	1.447
H8	-1.355	-0.699	0.425

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5034	1.3767	2.3663	1.0980	1.0965	2.1394	2.1427
C2	1.5034		2.3663	1.3767	2.1394	2.1427	1.0980	1.0965
F3	1.3767	2.3663		2.8714	2.0203	2.0173	3.3016	2.5683
F4	2.3663	1.3767	2.8714		3.3016	2.5683	2.0203	2.0173
H5	1.0980	2.1394	2.0203	3.3016		1.7866	2.4080	2.5386
H6	1.0965	2.1427	2.0173	2.5683	1.7866		2.5386	3.0492
H7	2.1394	1.0980	3.3016	2.0203	2.4080	2.5386		1.7866
H8	2.1427	1.0965	2.5683	2.0173	2.5386	3.0492	1.7866

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	110.418	C1	C2	H7	109.666
C1	C2	H8	110.020	C2	C1	F3	110.418
C2	C1	H5	109.666	C2	C1	H6	110.020
F3	C1	H5	108.929	F3	C1	H6	108.778
F4	C2	H7	108.929	F4	C2	H8	108.778
H5	C1	H6	108.999	H7	C2	H8	108.999

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.025
2	C	-0.025
3	F	-0.306
4	F	-0.306
5	H	0.157
6	H	0.174
7	H	0.157
8	H	0.174

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	2.443	2.443
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.340	1.367	0.000
y	1.367	-25.344	0.000
z	0.000	0.000	-21.808

Traceless
	x	y	z
x	2.235	1.367	0.000
y	1.367	-3.770	0.000
z	0.000	0.000	1.534

Polar
3z²-r²	3.068
x²-y²	4.003
xy	1.367
xz	0.000
yz	0.000

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

	x	y	z
x	3.438	0.039	0.000
y	0.039	3.537	0.000
z	0.000	0.000	3.475

<r²> (average value of r²) Å²

<r²>	78.776
(<r²>)^1/2	8.876

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: PBE1PBE/6-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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