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 B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-278.225242
Energy at 298.15K
HF Energy	-278.225242
Nuclear repulsion energy	125.088049

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 B3PW91/aug-cc-pVDZ

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	3068	2959	0.00	251.70	0.05	0.10
2	A_g	1487	1435	0.00	7.17	0.73	0.85
3	A_g	1422	1372	0.00	2.56	0.47	0.64
4	A_g	1096	1057	0.00	6.32	0.42	0.60
5	A_g	1052	1015	0.00	9.75	0.39	0.56
6	A_g	454	438	0.00	2.50	0.37	0.54
7	A_u	3146	3035	39.87	0.00	0.00	0.00
8	A_u	1215	1172	3.95	0.00	0.00	0.00
9	A_u	806	778	0.09	0.00	0.00	0.00
10	A_u	111	107	12.85	0.00	0.00	0.00
11	B_g	3122	3011	0.00	110.96	0.75	0.86
12	B_g	1280	1235	0.00	6.67	0.75	0.86
13	B_g	1156	1115	0.00	1.27	0.75	0.86
14	B_u	3073	2964	56.31	0.00	0.00	0.00
15	B_u	1492	1439	4.53	0.00	0.00	0.00
16	B_u	1329	1282	4.64	0.00	0.00	0.00
17	B_u	1062	1025	218.01	0.00	0.00	0.00
18	B_u	279	269	19.25	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13325.1 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 12853.4 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 B3PW91/aug-cc-pVDZ

A	B	C
1.05904	0.12809	0.11954

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.427	0.627	0.000
C2	-0.427	-0.627	0.000
F3	-0.427	1.732	0.000
F4	0.427	-1.732	0.000
H5	1.057	0.679	0.899
H6	1.057	0.679	-0.899
H7	-1.057	-0.679	0.899
H8	-1.057	-0.679	-0.899

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5161	1.3963	2.3583	1.0988	1.0988	2.1710	2.1710
C2	1.5161		2.3583	1.3963	2.1710	2.1710	1.0988	1.0988
F3	1.3963	2.3583		3.5670	2.0290	2.0290	2.6488	2.6488
F4	2.3583	1.3963	3.5670		2.6488	2.6488	2.0290	2.0290
H5	1.0988	2.1710	2.0290	2.6488		1.7972	2.5125	3.0891
H6	1.0988	2.1710	2.0290	2.6488	1.7972		3.0891	2.5125
H7	2.1710	1.0988	2.6488	2.0290	2.5125	3.0891		1.7972
H8	2.1710	1.0988	2.6488	2.0290	3.0891	2.5125	1.7972

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	108.066	C1	C2	H7	111.244
C1	C2	H8	111.244	C2	C1	F3	108.066
C2	C1	H5	111.244	C2	C1	H6	111.244
F3	C1	H5	108.223	F3	C1	H6	108.223
F4	C2	H7	108.223	F4	C2	H8	108.223
H5	C1	H6	109.729	H7	C2	H8	109.729

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.797
2	C	0.797
3	F	-0.436
4	F	-0.436
5	H	-0.181
6	H	-0.181
7	H	-0.181
8	H	-0.181

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	-22.232	3.206	0.000
y	3.206	-29.510	0.000
z	0.000	0.000	-21.571

Traceless
	x	y	z
x	3.308	3.206	0.000
y	3.206	-7.609	0.000
z	0.000	0.000	4.300

Polar
3z²-r²	8.600
x²-y²	7.278
xy	3.206
xz	0.000
yz	0.000

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

	x	y	z
x	4.405	-0.078	0.000
y	-0.078	4.660	0.000
z	0.000	0.000	4.018

<r²> (average value of r²) Å²

<r²>	88.958
(<r²>)^1/2	9.432

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-278.226923
Energy at 298.15K
HF Energy	-278.226923
Nuclear repulsion energy	127.067173

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 B3PW91/aug-cc-pVDZ

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	3115	3005	11.00	89.73	0.73	0.84
2	A	3060	2952	39.05	233.98	0.01	0.03
3	A	1457	1406	1.95	1.30	0.71	0.83
4	A	1416	1365	10.02	1.41	0.26	0.42
5	A	1287	1242	3.48	8.35	0.66	0.80
6	A	1119	1080	31.32	1.81	0.64	0.78
7	A	1110	1071	61.36	2.94	0.27	0.42
8	A	869	838	25.00	5.83	0.15	0.27
9	A	319	308	0.50	0.40	0.32	0.49
10	A	148	143	3.66	0.15	0.75	0.86
11	B	3127	3017	30.16	12.43	0.75	0.86
12	B	3050	2942	8.76	33.19	0.75	0.86
13	B	1454	1402	10.04	6.86	0.75	0.86
14	B	1369	1321	5.62	0.02	0.75	0.86
15	B	1242	1198	6.69	2.11	0.75	0.86
16	B	1076	1037	61.69	3.93	0.75	0.86
17	B	891	860	42.35	2.58	0.75	0.86
18	B	489	472	15.96	0.48	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13299.4 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 12828.6 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 B3PW91/aug-cc-pVDZ

A	B	C
0.57846	0.16418	0.14409

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.702	0.510
C2	-0.268	-0.702	0.510
F3	-0.268	1.439	-0.545
F4	0.268	-1.439	-0.545
H5	-0.014	1.204	1.449
H6	1.362	0.706	0.400
H7	0.014	-1.204	1.449
H8	-1.362	-0.706	0.400

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5029	1.3940	2.3871	1.1013	1.0994	2.1396	2.1569
C2	1.5029		2.3871	1.3940	2.1396	2.1569	1.1013	1.0994
F3	1.3940	2.3871		2.9284	2.0236	2.0217	3.3226	2.5875
F4	2.3871	1.3940	2.9284		3.3226	2.5875	2.0236	2.0217
H5	1.1013	2.1396	2.0236	3.3226		1.7998	2.4073	2.5620
H6	1.0994	2.1569	2.0217	2.5875	1.7998		2.5620	3.0684
H7	2.1396	1.1013	3.3226	2.0236	2.4073	2.5620		1.7998
H8	2.1569	1.0994	2.5875	2.0217	2.5620	3.0684	1.7998

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	110.922	C1	C2	H7	109.521
C1	C2	H8	111.010	C2	C1	F3	110.922
C2	C1	H5	109.521	C2	C1	H6	111.010
F3	C1	H5	107.804	F3	C1	H6	107.775
F4	C2	H7	107.804	F4	C2	H8	107.775
H5	C1	H6	109.738	H7	C2	H8	109.738

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.819
2	C	0.819
3	F	-0.436
4	F	-0.436
5	H	-0.190
6	H	-0.193
7	H	-0.190
8	H	-0.193

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	2.748	2.748
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.802	1.745	0.000
y	1.745	-26.440	0.000
z	0.000	0.000	-22.521

Traceless
	x	y	z
x	2.679	1.745	0.000
y	1.745	-4.279	0.000
z	0.000	0.000	1.600

Polar
3z²-r²	3.199
x²-y²	4.638
xy	1.745
xz	0.000
yz	0.000

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

	x	y	z
x	4.190	0.033	0.000
y	0.033	4.605	0.000
z	0.000	0.000	4.400

<r²> (average value of r²) Å²

<r²>	80.683
(<r²>)^1/2	8.982

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

using model chemistry: B3PW91/aug-cc-pVDZ

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: B3PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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