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 B97D3/6-31G**

	hartrees
Energy at 0K	-278.135269
Energy at 298.15K
HF Energy	-278.135269
Nuclear repulsion energy	124.793279

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 B97D3/6-31G**

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	2988	2988	0.00	215.39	0.09	0.16
2	A_g	1504	1504	0.00	24.37	0.70	0.83
3	A_g	1437	1437	0.00	5.03	0.73	0.85
4	A_g	1057	1057	0.00	5.53	0.19	0.31
5	A_g	1048	1048	0.00	9.47	0.75	0.86
6	A_g	449	449	0.00	3.08	0.52	0.69
7	A_u	3059	3059	92.67	0.00	0.00	0.00
8	A_u	1214	1214	1.91	0.00	0.00	0.00
9	A_u	806	806	0.03	0.00	0.00	0.00
10	A_u	131	131	10.30	0.00	0.00	0.00
11	B_g	3033	3033	0.00	138.01	0.75	0.86
12	B_g	1279	1279	0.00	19.23	0.75	0.86
13	B_g	1166	1166	0.00	6.13	0.75	0.86
14	B_u	2995	2995	86.04	0.00	0.00	0.00
15	B_u	1514	1514	1.87	0.00	0.00	0.00
16	B_u	1347	1347	17.07	0.00	0.00	0.00
17	B_u	1063	1063	184.20	0.00	0.00	0.00
18	B_u	270	270	16.23	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13179.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13179.6 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 B97D3/6-31G**

A	B	C
1.05685	0.12721	0.11871

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

Geometric Data calculated at B97D3/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.633	0.000
C2	-0.426	-0.633	0.000
F3	-0.426	1.738	0.000
F4	0.426	-1.738	0.000
H5	1.065	0.666	0.895
H6	1.065	0.666	-0.895
H7	-1.065	-0.666	0.895
H8	-1.065	-0.666	-0.895

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5266	1.3955	2.3710	1.1003	1.1003	2.1711	2.1711
C2	1.5266		2.3710	1.3955	2.1711	2.1711	1.1003	1.1003
F3	1.3955	2.3710		3.5788	2.0431	2.0431	2.6437	2.6437
F4	2.3710	1.3955	3.5788		2.6437	2.6437	2.0431	2.0431
H5	1.1003	2.1711	2.0431	2.6437		1.7908	2.5122	3.0852
H6	1.1003	2.1711	2.0431	2.6437	1.7908		3.0852	2.5122
H7	2.1711	1.1003	2.6437	2.0431	2.5122	3.0852		1.7908
H8	2.1711	1.1003	2.6437	2.0431	3.0852	2.5122	1.7908

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	108.389	C1	C2	H7	110.428
C1	C2	H8	110.428	C2	C1	F3	108.389
C2	C1	H5	110.428	C2	C1	H6	110.428
F3	C1	H5	109.322	F3	C1	H6	109.322
F4	C2	H7	109.322	F4	C2	H8	109.322
H5	C1	H6	108.931	H7	C2	H8	108.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.079
2	C	0.079
3	F	-0.304
4	F	-0.304
5	H	0.112
6	H	0.112
7	H	0.112
8	H	0.112

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	-21.558	2.425	0.000
y	2.425	-27.794	0.000
z	0.000	0.000	-21.292

Traceless
	x	y	z
x	2.985	2.425	0.000
y	2.425	-6.369	0.000
z	0.000	0.000	3.384

Polar
3z²-r²	6.768
x²-y²	6.235
xy	2.425
xz	0.000
yz	0.000

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

	x	y	z
x	3.668	0.023	0.000
y	0.023	3.659	0.000
z	0.000	0.000	3.505

<r²> (average value of r²) Å²

<r²>	88.852
(<r²>)^1/2	9.426

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B97D3/6-31G**

	hartrees
Energy at 0K	-278.136119
Energy at 298.15K
HF Energy	-278.136119
Nuclear repulsion energy	126.885077

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 B97D3/6-31G**

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	3023	3023	22.98	116.54	0.71	0.83
2	A	2978	2978	56.94	181.13	0.02	0.04
3	A	1484	1484	1.11	2.60	0.57	0.73
4	A	1422	1422	17.16	6.44	0.71	0.83
5	A	1285	1285	0.86	22.53	0.72	0.84
6	A	1120	1120	9.06	1.29	0.19	0.32
7	A	1090	1090	75.63	3.78	0.74	0.85
8	A	858	858	21.17	5.94	0.28	0.44
9	A	319	319	0.34	0.31	0.38	0.55
10	A	151	151	2.74	0.05	0.75	0.85
11	B	3038	3038	72.67	12.19	0.75	0.86
12	B	2965	2965	18.94	44.95	0.75	0.86
13	B	1480	1480	6.51	17.17	0.75	0.86
14	B	1395	1395	14.53	2.17	0.75	0.86
15	B	1241	1241	3.41	6.18	0.75	0.86
16	B	1074	1074	41.42	3.17	0.75	0.86
17	B	895	895	37.62	4.32	0.75	0.86
18	B	487	487	13.76	0.61	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13152.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13152.7 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 B97D3/6-31G**

A	B	C
0.57009	0.16500	0.14396

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

Geometric Data calculated at B97D3/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.710	0.514
C2	-0.264	-0.710	0.514
F3	-0.264	1.434	-0.553
F4	0.264	-1.434	-0.553
H5	-0.022	1.204	1.458
H6	1.362	0.705	0.431
H7	0.022	-1.204	1.458
H8	-1.362	-0.705	0.431

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5145	1.3930	2.3942	1.1032	1.1010	2.1473	2.1565
C2	1.5145		2.3942	1.3930	2.1473	2.1565	1.1032	1.1010
F3	1.3930	2.3942		2.9155	2.0385	2.0351	3.3287	2.5973
F4	2.3942	1.3930	2.9155		3.3287	2.5973	2.0385	2.0351
H5	1.1032	2.1473	2.0385	3.3287		1.7939	2.4075	2.5480
H6	1.1010	2.1565	2.0351	2.5973	1.7939		2.5480	3.0666
H7	2.1473	1.1032	3.3287	2.0385	2.4075	2.5480		1.7939
H8	2.1565	1.1010	2.5973	2.0351	2.5480	3.0666	1.7939

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	110.795	C1	C2	H7	109.226
C1	C2	H8	110.076	C2	C1	F3	110.795
C2	C1	H5	109.226	C2	C1	H6	110.076
F3	C1	H5	108.947	F3	C1	H6	108.812
F4	C2	H7	108.947	F4	C2	H8	108.812
H5	C1	H6	108.951	H7	C2	H8	108.951

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.091
2	C	0.091
3	F	-0.301
4	F	-0.301
5	H	0.096
6	H	0.114
7	H	0.096
8	H	0.114

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	2.347	2.347
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.357	1.352	0.000
y	1.352	-25.296	0.000
z	0.000	0.000	-21.822

Traceless
	x	y	z
x	2.203	1.352	0.000
y	1.352	-3.707	0.000
z	0.000	0.000	1.504

Polar
3z²-r²	3.009
x²-y²	3.940
xy	1.352
xz	0.000
yz	0.000

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

	x	y	z
x	3.578	0.044	0.000
y	0.044	3.758	0.000
z	0.000	0.000	3.661

<r²> (average value of r²) Å²

<r²>	80.280
(<r²>)^1/2	8.960

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

using model chemistry: B97D3/6-31G**

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: B97D3/6-31G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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