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)

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Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-276.840964
Energy at 298.15K
HF Energy	-276.840964
Nuclear repulsion energy	124.924868

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/6-31G

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	3286	2967	0.00	202.13	0.10	0.18
2	A_g	1686	1522	0.00	22.23	0.75	0.85
3	A_g	1587	1433	0.00	3.18	0.70	0.83
4	A_g	1186	1071	0.00	12.96	0.50	0.67
5	A_g	1104	997	0.00	14.38	0.43	0.60
6	A_g	479	433	0.00	3.83	0.47	0.64
7	A_u	3368	3041	47.74	0.00	0.00	0.00
8	A_u	1322	1194	6.71	0.00	0.00	0.00
9	A_u	909	820	0.04	0.00	0.00	0.00
10	A_u	133	120	26.11	0.00	0.00	0.00
11	B_g	3343	3018	0.00	118.70	0.75	0.86
12	B_g	1428	1290	0.00	17.67	0.75	0.86
13	B_g	1263	1140	0.00	10.46	0.75	0.86
14	B_u	3291	2971	38.28	0.00	0.00	0.00
15	B_u	1694	1530	3.41	0.00	0.45	0.62
16	B_u	1493	1348	11.74	0.00	0.00	0.00
17	B_u	1115	1007	196.98	0.00	0.00	0.00
18	B_u	296	267	35.98	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14491.4 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 13084.3 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/6-31G

A	B	C
1.05582	0.12795	0.11919

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

Geometric Data calculated at HF/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.435	0.615	0.000
C2	-0.435	-0.615	0.000
F3	-0.435	1.735	0.000
F4	0.435	-1.735	0.000
H5	1.048	0.671	0.883
H6	1.048	0.671	-0.883
H7	-1.048	-0.671	0.883
H8	-1.048	-0.671	-0.883

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5071	1.4186	2.3498	1.0763	1.0763	2.1527	2.1527
C2	1.5071		2.3498	1.4186	2.1527	2.1527	1.0763	1.0763
F3	1.4186	2.3498		3.5773	2.0283	2.0283	2.6346	2.6346
F4	2.3498	1.4186	3.5773		2.6346	2.6346	2.0283	2.0283
H5	1.0763	2.1527	2.0283	2.6346		1.7658	2.4891	3.0519
H6	1.0763	2.1527	2.0283	2.6346	1.7658		3.0519	2.4891
H7	2.1527	1.0763	2.6346	2.0283	2.4891	3.0519		1.7658
H8	2.1527	1.0763	2.6346	2.0283	3.0519	2.4891	1.7658

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	106.830	C1	C2	H7	111.793
C1	C2	H8	111.793	C2	C1	F3	106.830
C2	C1	H5	111.793	C2	C1	H6	111.793
F3	C1	H5	107.993	F3	C1	H6	107.993
F4	C2	H7	107.993	F4	C2	H8	107.993
H5	C1	H6	110.232	H7	C2	H8	110.232

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.087
2	C	0.087
3	F	-0.462
4	F	-0.462
5	H	0.188
6	H	0.188
7	H	0.188
8	H	0.188

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	-21.688	4.347	0.000
y	4.347	-32.036	0.000
z	0.000	0.000	-21.183

Traceless
	x	y	z
x	4.922	4.347	0.000
y	4.347	-10.601	0.000
z	0.000	0.000	5.679

Polar
3z²-r²	11.358
x²-y²	10.349
xy	4.347
xz	0.000
yz	0.000

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

	x	y	z
x	3.083	-0.139	0.000
y	-0.139	3.101	0.000
z	0.000	0.000	2.917

<r²> (average value of r²) Å²

<r²>	89.309
(<r²>)^1/2	9.450

Conformer 2 (C2 gauche)

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Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-276.839397
Energy at 298.15K
HF Energy	-276.839397
Nuclear repulsion energy	126.931924

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/6-31G

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	3334	3010	14.57	95.97	0.72	0.84
2	A	3276	2958	26.60	165.76	0.02	0.04
3	A	1664	1503	0.74	3.85	0.75	0.86
4	A	1572	1420	13.50	2.69	0.64	0.78
5	A	1408	1271	1.92	23.46	0.73	0.84
6	A	1227	1108	2.81	4.33	0.39	0.56
7	A	1190	1074	59.50	7.31	0.69	0.82
8	A	939	848	42.08	9.12	0.14	0.25
9	A	348	315	0.80	0.41	0.34	0.51
10	A	142	128	8.28	0.12	0.70	0.82
11	B	3346	3021	29.42	12.92	0.75	0.86
12	B	3263	2946	11.81	44.64	0.75	0.86
13	B	1667	1505	5.54	16.85	0.75	0.86
14	B	1559	1408	11.18	0.90	0.75	0.86
15	B	1352	1221	5.97	6.88	0.75	0.86
16	B	1159	1047	27.73	4.39	0.75	0.86
17	B	985	889	59.06	6.49	0.75	0.86
18	B	521	471	28.43	0.85	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14476.2 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 13070.6 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 HF/6-31G

A	B	C
0.57089	0.16430	0.14470

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

Geometric Data calculated at HF/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	0.692	0.516
C2	-0.285	-0.692	0.516
F3	-0.285	1.437	-0.544
F4	0.285	-1.437	-0.544
H5	0.044	1.208	1.432
H6	1.351	0.676	0.365
H7	-0.044	-1.208	1.432
H8	-1.351	-0.676	0.365

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4974	1.4160	2.3788	1.0787	1.0768	2.1349	2.1386
C2	1.4974		2.3788	1.4160	2.1349	2.1386	1.0787	1.0768
F3	1.4160	2.3788		2.9309	2.0167	2.0213	3.3108	2.5354
F4	2.3788	1.4160	2.9309		3.3108	2.5354	2.0167	2.0213
H5	1.0787	2.1349	2.0167	3.3108		1.7696	2.4173	2.5758
H6	1.0768	2.1386	2.0213	2.5354	1.7696		2.5758	3.0220
H7	2.1349	1.0787	3.3108	2.0167	2.4173	2.5758		1.7696
H8	2.1386	1.0768	2.5354	2.0213	2.5758	3.0220	1.7696

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	109.443	C1	C2	H7	110.896
C1	C2	H8	111.306	C2	C1	F3	109.443
C2	C1	H5	110.896	C2	C1	H6	111.306
F3	C1	H5	107.105	F3	C1	H6	107.581
F4	C2	H7	107.105	F4	C2	H8	107.581
H5	C1	H6	110.359	H7	C2	H8	110.359

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.090
2	C	0.090
3	F	-0.454
4	F	-0.454
5	H	0.169
6	H	0.195
7	H	0.169
8	H	0.195

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	3.774	3.774
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.321	2.511	0.000
y	2.511	-27.695	0.000
z	0.000	0.000	-22.262

Traceless
	x	y	z
x	3.658	2.511	0.000
y	2.511	-5.903	0.000
z	0.000	0.000	2.246

Polar
3z²-r²	4.491
x²-y²	6.374
xy	2.511
xz	0.000
yz	0.000

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

	x	y	z
x	2.977	-0.072	0.000
y	-0.072	3.064	0.000
z	0.000	0.000	3.132

<r²> (average value of r²) Å²

<r²>	80.604
(<r²>)^1/2	8.978

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

using model chemistry: HF/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: HF/6-31G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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