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 B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-278.057399
Energy at 298.15K
HF Energy	-277.847221
Nuclear repulsion energy	125.338597

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 B2PLYP/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	3079	2949	0.00	229.99	0.08	0.15
2	A_g	1510	1446	0.00	19.22	0.73	0.85
3	A_g	1458	1396	0.00	3.50	0.40	0.57
4	A_g	1106	1059	0.00	8.96	0.52	0.69
5	A_g	1077	1031	0.00	7.40	0.51	0.67
6	A_g	460	440	0.00	3.01	0.51	0.68
7	A_u	3154	3020	65.00	0.00	0.00	0.00
8	A_u	1227	1175	3.78	0.00	0.00	0.00
9	A_u	822	787	0.03	0.00	0.00	0.00
10	A_u	122	117	12.50	0.00	0.00	0.00
11	B_g	3128	2996	0.00	140.68	0.75	0.86
12	B_g	1298	1243	0.00	13.71	0.75	0.86
13	B_g	1178	1128	0.00	5.29	0.75	0.86
14	B_u	3082	2952	63.84	0.00	0.00	0.00
15	B_u	1520	1455	1.39	0.00	0.00	0.00
16	B_u	1356	1299	16.35	0.00	0.00	0.00
17	B_u	1089	1043	194.12	0.00	0.00	0.00
18	B_u	273	262	18.17	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13469.5 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 12899.8 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 B2PLYP/cc-pVDZ

A	B	C
1.06212	0.12862	0.12003

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.628	0.000
C2	-0.425	-0.628	0.000
F3	-0.425	1.728	0.000
F4	0.425	-1.728	0.000
H5	1.062	0.665	0.897
H6	1.062	0.665	-0.897
H7	-1.062	-0.665	0.897
H8	-1.062	-0.665	-0.897

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5168	1.3894	2.3564	1.1011	1.1011	2.1651	2.1651
C2	1.5168		2.3564	1.3894	2.1651	2.1651	1.1011	1.1011
F3	1.3894	2.3564		3.5588	2.0357	2.0357	2.6340	2.6340
F4	2.3564	1.3894	3.5588		2.6340	2.6340	2.0357	2.0357
H5	1.1011	2.1651	2.0357	2.6340		1.7944	2.5059	3.0821
H6	1.1011	2.1651	2.0357	2.6340	1.7944		3.0821	2.5059
H7	2.1651	1.1011	2.6340	2.0357	2.5059	3.0821		1.7944
H8	2.1651	1.1011	2.6340	2.0357	3.0821	2.5059	1.7944

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	108.275	C1	C2	H7	110.588
C1	C2	H8	110.588	C2	C1	F3	108.275
C2	C1	H5	110.588	C2	C1	H6	110.588
F3	C1	H5	109.108	F3	C1	H6	109.108
F4	C2	H7	109.108	F4	C2	H8	109.108
H5	C1	H6	109.141	H7	C2	H8	109.141

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.195
2	C	0.195
3	F	-0.261
4	F	-0.261
5	H	0.033
6	H	0.033
7	H	0.033
8	H	0.033

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	-21.895	2.614	0.000
y	2.614	-28.702	0.000
z	0.000	0.000	-21.520

Traceless
	x	y	z
x	3.216	2.614	0.000
y	2.614	-6.995	0.000
z	0.000	0.000	3.779

Polar
3z²-r²	7.558
x²-y²	6.807
xy	2.614
xz	0.000
yz	0.000

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

	x	y	z
x	3.572	0.028	0.000
y	0.028	3.518	0.000
z	0.000	0.000	3.349

<r²> (average value of r²) Å²

<r²>	88.409
(<r²>)^1/2	9.403

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-278.057963
Energy at 298.15K
HF Energy	-277.847505
Nuclear repulsion energy	127.401840

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 B2PLYP/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	3122	2990	21.62	110.14	0.74	0.85
2	A	3071	2941	38.78	197.50	0.02	0.05
3	A	1485	1422	0.34	1.90	0.69	0.81
4	A	1450	1389	18.93	3.59	0.39	0.56
5	A	1305	1250	1.66	17.84	0.71	0.83
6	A	1136	1088	34.10	3.37	0.62	0.77
7	A	1131	1083	46.58	2.29	0.51	0.68
8	A	883	846	28.45	5.33	0.26	0.41
9	A	322	309	0.27	0.34	0.43	0.60
10	A	148	142	3.46	0.06	0.75	0.86
11	B	3135	3002	48.46	15.24	0.75	0.86
12	B	3059	2929	15.40	41.22	0.75	0.86
13	B	1481	1418	6.45	14.75	0.75	0.86
14	B	1407	1347	13.16	0.81	0.75	0.86
15	B	1260	1207	6.12	5.10	0.75	0.86
16	B	1097	1050	45.41	3.59	0.75	0.86
17	B	911	873	40.01	3.43	0.75	0.86
18	B	492	471	15.56	0.65	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13447.6 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 12878.8 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 B2PLYP/cc-pVDZ

A	B	C
0.57590	0.16626	0.14550

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.704	0.510
C2	-0.267	-0.704	0.510
F3	-0.267	1.428	-0.547
F4	0.267	-1.428	-0.547
H5	-0.010	1.204	1.454
H6	1.364	0.694	0.410
H7	0.010	-1.204	1.454
H8	-1.364	-0.694	0.410

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5058	1.3877	2.3795	1.1032	1.1017	2.1439	2.1504
C2	1.5058		2.3795	1.3877	2.1439	2.1504	1.1032	1.1017
F3	1.3877	2.3795		2.9047	2.0300	2.0279	3.3173	2.5734
F4	2.3795	1.3877	2.9047		3.3173	2.5734	2.0300	2.0279
H5	1.1032	2.1439	2.0300	3.3173		1.7990	2.4072	2.5545
H6	1.1017	2.1504	2.0279	2.5734	1.7990		2.5545	3.0608
H7	2.1439	1.1032	3.3173	2.0300	2.4072	2.5545		1.7990
H8	2.1504	1.1017	2.5734	2.0279	2.5545	3.0608	1.7990

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	110.574	C1	C2	H7	109.547
C1	C2	H8	110.149	C2	C1	F3	110.574
C2	C1	H5	109.547	C2	C1	H6	110.149
F3	C1	H5	108.630	F3	C1	H6	108.550
F4	C2	H7	108.630	F4	C2	H8	108.550
H5	C1	H6	109.359	H7	C2	H8	109.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.204
2	C	0.204
3	F	-0.258
4	F	-0.258
5	H	0.019
6	H	0.035
7	H	0.019
8	H	0.035

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	2.528	2.528
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.625	1.456	0.000
y	1.456	-25.952	0.000
z	0.000	0.000	-22.124

Traceless
	x	y	z
x	2.413	1.456	0.000
y	1.456	-4.078	0.000
z	0.000	0.000	1.665

Polar
3z²-r²	3.329
x²-y²	4.327
xy	1.456
xz	0.000
yz	0.000

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

	x	y	z
x	3.451	0.057	0.000
y	0.057	3.602	0.000
z	0.000	0.000	3.509

<r²> (average value of r²) Å²

<r²>	79.941
(<r²>)^1/2	8.941

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

using model chemistry: B2PLYP/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: B2PLYP/cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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