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/daug-cc-pVDZ

	hartrees
Energy at 0K	-278.226145
Energy at 298.15K
HF Energy	-278.226145
Nuclear repulsion energy	125.113842

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/daug-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	3065	3065	0.00	255.62	0.05	0.10
2	A_g	1484	1484	0.00	7.28	0.73	0.84
3	A_g	1420	1420	0.00	2.39	0.50	0.67
4	A_g	1095	1095	0.00	6.28	0.42	0.59
5	A_g	1053	1053	0.00	9.80	0.37	0.54
6	A_g	453	453	0.00	2.62	0.35	0.52
7	A_u	3144	3144	40.25	0.00	0.00	0.00
8	A_u	1215	1215	3.90	0.00	0.00	0.00
9	A_u	803	803	0.09	0.00	0.00	0.00
10	A_u	111	111	12.79	0.00	0.00	0.00
11	B_g	3120	3120	0.00	110.73	0.75	0.86
12	B_g	1281	1281	0.00	6.99	0.75	0.86
13	B_g	1155	1155	0.00	1.23	0.75	0.86
14	B_u	3071	3071	56.84	0.00	0.00	0.00
15	B_u	1491	1491	4.72	0.00	0.00	0.00
16	B_u	1327	1327	4.75	0.00	0.00	0.00
17	B_u	1062	1062	219.17	0.00	0.00	0.00
18	B_u	278	278	18.97	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13314.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13314.1 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 B3PW91/daug-cc-pVDZ

A	B	C
1.06009	0.12809	0.11956

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

Geometric Data calculated at B3PW91/daug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.627	0.000
C2	-0.426	-0.627	0.000
F3	-0.426	1.732	0.000
F4	0.426	-1.732	0.000
H5	1.056	0.679	0.898
H6	1.056	0.679	-0.898
H7	-1.056	-0.679	0.898
H8	-1.056	-0.679	-0.898

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5163	1.3958	2.3585	1.0983	1.0983	2.1705	2.1705
C2	1.5163		2.3585	1.3958	2.1705	2.1705	1.0983	1.0983
F3	1.3958	2.3585		3.5668	2.0279	2.0279	2.6489	2.6489
F4	2.3585	1.3958	3.5668		2.6489	2.6489	2.0279	2.0279
H5	1.0983	2.1705	2.0279	2.6489		1.7967	2.5116	3.0880
H6	1.0983	2.1705	2.0279	2.6489	1.7967		3.0880	2.5116
H7	2.1705	1.0983	2.6489	2.0279	2.5116	3.0880		1.7967
H8	2.1705	1.0983	2.6489	2.0279	3.0880	2.5116	1.7967

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	108.102	C1	C2	H7	111.227
C1	C2	H8	111.227	C2	C1	F3	108.102
C2	C1	H5	111.227	C2	C1	H6	111.227
F3	C1	H5	108.209	F3	C1	H6	108.209
F4	C2	H7	108.209	F4	C2	H8	108.209
H5	C1	H6	109.754	H7	C2	H8	109.754

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.186
2	C	1.186
3	F	-0.627
4	F	-0.627
5	H	-0.280
6	H	-0.280
7	H	-0.280
8	H	-0.280

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	-22.225	3.169	0.000
y	3.169	-29.454	0.000
z	0.000	0.000	-21.579

Traceless
	x	y	z
x	3.291	3.169	0.000
y	3.169	-7.552	0.000
z	0.000	0.000	4.260

Polar
3z²-r²	8.521
x²-y²	7.229
xy	3.169
xz	0.000
yz	0.000

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

	x	y	z
x	4.474	-0.055	0.000
y	-0.055	4.715	0.000
z	0.000	0.000	4.103

<r²> (average value of r²) Å²

<r²>	88.933
(<r²>)^1/2	9.430

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3PW91/daug-cc-pVDZ

	hartrees
Energy at 0K	-278.227847
Energy at 298.15K
HF Energy	-278.227847
Nuclear repulsion energy	127.078500

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/daug-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	3113	3113	11.60	89.77	0.73	0.84
2	A	3058	3058	39.40	238.21	0.01	0.03
3	A	1455	1455	1.86	1.36	0.69	0.82
4	A	1414	1414	10.31	1.34	0.29	0.45
5	A	1288	1288	3.42	8.47	0.65	0.79
6	A	1119	1119	36.56	1.89	0.69	0.81
7	A	1109	1109	56.13	2.94	0.21	0.35
8	A	867	867	24.66	6.09	0.15	0.26
9	A	319	319	0.49	0.45	0.29	0.46
10	A	148	148	3.66	0.13	0.75	0.86
11	B	3126	3126	30.66	12.40	0.75	0.86
12	B	3049	3049	8.75	33.03	0.75	0.86
13	B	1453	1453	10.27	6.86	0.75	0.86
14	B	1367	1367	5.97	0.02	0.75	0.86
15	B	1242	1242	6.54	2.10	0.75	0.86
16	B	1076	1076	62.36	3.78	0.75	0.86
17	B	891	891	42.54	2.42	0.75	0.86
18	B	489	489	15.74	0.48	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13291.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13291.4 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/daug-cc-pVDZ

A	B	C
0.57947	0.16401	0.14400

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

Geometric Data calculated at B3PW91/daug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.702	0.509
C2	-0.268	-0.702	0.509
F3	-0.268	1.440	-0.545
F4	0.268	-1.440	-0.545
H5	-0.014	1.202	1.448
H6	1.361	0.707	0.400
H7	0.014	-1.202	1.448
H8	-1.361	-0.707	0.400

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5031	1.3934	2.3876	1.1008	1.0989	2.1387	2.1567
C2	1.5031		2.3876	1.3934	2.1387	2.1567	1.1008	1.0989
F3	1.3934	2.3876		2.9304	2.0228	2.0210	3.3218	2.5883
F4	2.3876	1.3934	2.9304		3.3218	2.5883	2.0228	2.0210
H5	1.1008	2.1387	2.0228	3.3218		1.7986	2.4049	2.5610
H6	1.0989	2.1567	2.0210	2.5883	1.7986		2.5610	3.0678
H7	2.1387	1.1008	3.3218	2.0228	2.4049	2.5610		1.7986
H8	2.1567	1.0989	2.5883	2.0210	2.5610	3.0678	1.7986

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	110.983	C1	C2	H7	109.469
C1	C2	H8	111.014	C2	C1	F3	110.983
C2	C1	H5	109.469	C2	C1	H6	111.014
F3	C1	H5	107.812	F3	C1	H6	107.784
F4	C2	H7	107.812	F4	C2	H8	107.784
H5	C1	H6	109.707	H7	C2	H8	109.707

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.257
2	C	1.257
3	F	-0.519
4	F	-0.519
5	H	-0.402
6	H	-0.335
7	H	-0.402
8	H	-0.335

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	2.732	2.732
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.799	1.734	0.000
y	1.734	-26.441	0.000
z	0.000	0.000	-22.490

Traceless
	x	y	z
x	2.667	1.734	0.000
y	1.734	-4.297	0.000
z	0.000	0.000	1.630

Polar
3z²-r²	3.259
x²-y²	4.642
xy	1.734
xz	0.000
yz	0.000

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

	x	y	z
x	4.261	0.044	0.000
y	0.044	4.675	0.000
z	0.000	0.000	4.452

<r²> (average value of r²) Å²

<r²>	80.701
(<r²>)^1/2	8.983

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

using model chemistry: B3PW91/daug-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/daug-cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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