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 B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-278.312291
Energy at 298.15K
HF Energy	-278.312291
Nuclear repulsion energy	124.785023

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 B3LYPultrafine/6-31+G**

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	3071	2956	0.00	220.70	0.08	0.15
2	A_g	1517	1461	0.00	12.77	0.74	0.85
3	A_g	1443	1389	0.00	3.73	0.67	0.80
4	A_g	1080	1040	0.00	7.36	0.46	0.63
5	A_g	1041	1002	0.00	11.72	0.45	0.62
6	A_g	451	434	0.00	3.11	0.43	0.60
7	A_u	3146	3028	43.62	0.00	0.00	0.00
8	A_u	1225	1179	4.37	0.00	0.00	0.00
9	A_u	815	785	0.00	0.00	0.00	0.00
10	A_u	114	110	15.51	0.00	0.00	0.00
11	B_g	3121	3005	0.00	127.27	0.75	0.86
12	B_g	1294	1245	0.00	13.53	0.75	0.86
13	B_g	1169	1125	0.00	3.18	0.75	0.86
14	B_u	3077	2962	56.22	0.00	0.00	0.00
15	B_u	1524	1468	3.08	0.00	0.00	0.00
16	B_u	1355	1305	10.58	0.00	0.00	0.00
17	B_u	1047	1008	233.03	0.00	0.00	0.00
18	B_u	281	270	22.61	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13385.4 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 12886.1 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 B3LYPultrafine/6-31+G**

A	B	C
1.05583	0.12732	0.11879

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.429	0.628	0.000
C2	-0.429	-0.628	0.000
F3	-0.429	1.737	0.000
F4	0.429	-1.737	0.000
H5	1.055	0.681	0.895
H6	1.055	0.681	-0.895
H7	-1.055	-0.681	0.895
H8	-1.055	-0.681	-0.895

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5209	1.4028	2.3649	1.0939	1.0939	2.1723	2.1723
C2	1.5209		2.3649	1.4028	2.1723	2.1723	1.0939	1.0939
F3	1.4028	2.3649		3.5789	2.0298	2.0298	2.6539	2.6539
F4	2.3649	1.4028	3.5789		2.6539	2.6539	2.0298	2.0298
H5	1.0939	2.1723	2.0298	2.6539		1.7910	2.5120	3.0851
H6	1.0939	2.1723	2.0298	2.6539	1.7910		3.0851	2.5120
H7	2.1723	1.0939	2.6539	2.0298	2.5120	3.0851		1.7910
H8	2.1723	1.0939	2.6539	2.0298	3.0851	2.5120	1.7910

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	107.907	C1	C2	H7	111.310
C1	C2	H8	111.310	C2	C1	F3	107.907
C2	C1	H5	111.310	C2	C1	H6	111.310
F3	C1	H5	108.145	F3	C1	H6	108.145
F4	C2	H7	108.145	F4	C2	H8	108.145
H5	C1	H6	109.899	H7	C2	H8	109.899

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.021
2	C	0.021
3	F	-0.327
4	F	-0.327
5	H	0.153
6	H	0.153
7	H	0.153
8	H	0.153

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	-22.399	3.498	0.000
y	3.498	-30.334	0.000
z	0.000	0.000	-21.768

Traceless
	x	y	z
x	3.652	3.498	0.000
y	3.498	-8.250	0.000
z	0.000	0.000	4.599

Polar
3z²-r²	9.197
x²-y²	7.934
xy	3.498
xz	0.000
yz	0.000

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

	x	y	z
x	4.023	-0.098	0.000
y	-0.098	4.156	0.000
z	0.000	0.000	3.687

<r²> (average value of r²) Å²

<r²>	89.606
(<r²>)^1/2	9.466

Conformer 2 (C2 gauche)

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Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-278.313346
Energy at 298.15K
HF Energy	-278.313346
Nuclear repulsion energy	126.777260

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 B3LYPultrafine/6-31+G**

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	3112	2996	10.91	107.38	0.71	0.83
2	A	3060	2946	41.18	201.65	0.02	0.03
3	A	1489	1434	0.47	2.16	0.74	0.85
4	A	1434	1381	14.96	3.09	0.51	0.68
5	A	1297	1248	2.63	14.64	0.72	0.84
6	A	1122	1081	0.63	1.22	0.09	0.16
7	A	1097	1056	93.39	4.93	0.57	0.72
8	A	863	831	30.73	5.98	0.22	0.36
9	A	323	311	0.41	0.45	0.29	0.45
10	A	148	142	4.39	0.14	0.69	0.82
11	B	3124	3008	33.17	12.29	0.75	0.86
12	B	3050	2936	8.30	42.62	0.75	0.86
13	B	1488	1433	8.86	11.56	0.75	0.86
14	B	1398	1346	11.86	0.68	0.75	0.86
15	B	1252	1205	5.41	3.76	0.75	0.86
16	B	1072	1032	57.13	4.03	0.75	0.86
17	B	896	863	52.61	3.80	0.75	0.86
18	B	492	474	17.57	0.60	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13358.3 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 12860.0 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 B3LYPultrafine/6-31+G**

A	B	C
0.57700	0.16297	0.14327

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.272	0.703	0.511
C2	-0.272	-0.703	0.511
F3	-0.272	1.445	-0.545
F4	0.272	-1.445	-0.545
H5	-0.003	1.206	1.446
H6	1.360	0.703	0.392
H7	0.003	-1.206	1.446
H8	-1.360	-0.703	0.392

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5077	1.3998	2.3935	1.0967	1.0945	2.1431	2.1573
C2	1.5077		2.3935	1.3998	2.1431	2.1573	1.0967	1.0945
F3	1.3998	2.3935		2.9406	2.0229	2.0224	3.3267	2.5841
F4	2.3935	1.3998	2.9406		3.3267	2.5841	2.0229	2.0224
H5	1.0967	2.1431	2.0229	3.3267		1.7941	2.4125	2.5688
H6	1.0945	2.1573	2.0224	2.5841	1.7941		2.5688	3.0619
H7	2.1431	1.0967	3.3267	2.0229	2.4125	2.5688		1.7941
H8	2.1573	1.0945	2.5841	2.0224	2.5688	3.0619	1.7941

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	110.758	C1	C2	H7	109.740
C1	C2	H8	111.002	C2	C1	F3	110.758
C2	C1	H5	109.740	C2	C1	H6	111.002
F3	C1	H5	107.627	F3	C1	H6	107.717
F4	C2	H7	107.627	F4	C2	H8	107.717
H5	C1	H6	109.919	H7	C2	H8	109.919

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.028
2	C	0.028
3	F	-0.323
4	F	-0.323
5	H	0.140
6	H	0.155
7	H	0.140
8	H	0.155

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	3.006	3.006
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.979	1.938	0.000
y	1.938	-27.025	0.000
z	0.000	0.000	-22.715

Traceless
	x	y	z
x	2.891	1.938	0.000
y	1.938	-4.678	0.000
z	0.000	0.000	1.787

Polar
3z²-r²	3.574
x²-y²	5.046
xy	1.938
xz	0.000
yz	0.000

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

	x	y	z
x	3.844	0.012	0.000
y	0.012	4.175	0.000
z	0.000	0.000	4.022

<r²> (average value of r²) Å²

<r²>	81.222
(<r²>)^1/2	9.012

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

using model chemistry: B3LYPultrafine/6-31+G**

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: B3LYPultrafine/6-31+G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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