CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	¹A^'
1	2	no	C1 gauche	¹A

Conformer 1 (CS cis)

Jump to S1C2

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-216.970422
Energy at 298.15K
HF Energy	-216.970422
Nuclear repulsion energy	116.804914

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 HSEh1PBE/6-311G**

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'	3260	3131	5.14	57.08	0.71	0.83
2	A'	3172	3046	4.43	164.72	0.15	0.26
3	A'	3157	3032	10.11	30.73	0.71	0.83
4	A'	3031	2911	37.16	179.76	0.11	0.20
5	A'	1736	1667	4.94	22.50	0.14	0.24
6	A'	1493	1434	5.64	14.88	0.59	0.74
7	A'	1441	1384	8.41	11.76	0.55	0.71
8	A'	1415	1359	10.22	6.32	0.75	0.85
9	A'	1313	1261	0.11	16.99	0.32	0.49
10	A'	1145	1100	56.96	2.07	0.75	0.86
11	A'	1016	976	36.36	4.89	0.69	0.82
12	A'	925	888	1.49	3.46	0.12	0.21
13	A'	615	591	5.83	1.70	0.73	0.85
14	A'	269	258	2.42	1.24	0.53	0.69
15	A"	3070	2949	30.86	99.50	0.75	0.86
16	A"	1267	1217	0.02	8.16	0.75	0.86
17	A"	1045	1003	14.47	1.37	0.75	0.86
18	A"	1026	986	8.06	0.02	0.75	0.86
19	A"	957	920	49.91	1.05	0.75	0.86
20	A"	564	542	11.78	6.75	0.75	0.86
21	A"	187	179	3.02	3.90	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16051.4 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 15415.8 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 HSEh1PBE/6-311G**

A	B	C
0.57943	0.20219	0.15424

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.940	-0.203	0.000
C2	0.000	0.952	0.000
C3	1.321	0.839	0.000
F4	-0.266	-1.409	0.000
H5	1.960	1.715	0.000
H6	1.795	-0.135	0.000
H7	-0.476	1.931	0.000
H8	-1.584	-0.176	0.888
H9	-1.584	-0.176	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4892	2.4895	1.3813	3.4767	2.7356	2.1838	1.0972	1.0972
C2	1.4892		1.3255	2.3760	2.1032	2.0985	1.0886	2.1376	2.1376
C3	2.4895	1.3255		2.7523	1.0838	1.0841	2.1023	3.2028	3.2028
F4	1.3813	2.3760	2.7523		3.8360	2.4230	3.3465	2.0116	2.0116
H5	3.4767	2.1032	1.0838	3.8360		1.8575	2.4457	4.1139	4.1139
H6	2.7356	2.0985	1.0841	2.4230	1.8575		3.0703	3.4941	3.4941
H7	2.1838	1.0886	2.1023	3.3465	2.4457	3.0703		2.5403	2.5403
H8	1.0972	2.1376	3.2028	2.0116	4.1139	3.4941	2.5403		1.7751
H9	1.0972	2.1376	3.2028	2.0116	4.1139	3.4941	2.5403	1.7751

picture of Allyl Fluoride state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.271	C1	C2	H7	114.927
C2	C1	F4	111.680	C2	C1	H8	110.563
C2	C1	H9	110.563	C2	C3	H5	121.280
C2	C3	H6	120.801	C3	C2	H7	120.803
F4	C1	H8	107.962	F4	C1	H9	107.962
H5	C3	H6	117.919

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.122
2	C	-0.260
3	C	-0.210
4	F	-0.272
5	H	0.125
6	H	0.134
7	H	0.119
8	H	0.121
9	H	0.121

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.925	1.458	0.000	1.726
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.020	-0.338	0.000
y	-0.338	-25.096	0.000
z	0.000	0.000	-25.053

Traceless
	x	y	z
x	4.055	-0.338	0.000
y	-0.338	-2.059	0.000
z	0.000	0.000	-1.996

Polar
3z²-r²	-3.991
x²-y²	4.076
xy	-0.338
xz	0.000
yz	0.000

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

	x	y	z
x	6.900	0.263	0.000
y	0.263	4.762	0.000
z	0.000	0.000	3.340

<r²> (average value of r²) Å²

<r²>	79.639
(<r²>)^1/2	8.924

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-216.969006
Energy at 298.15K
HF Energy	-216.969006
Nuclear repulsion energy	114.363477

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 HSEh1PBE/6-311G**

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	3241	3113	11.58	66.38	0.60	0.75
2	A	3170	3045	6.55	119.62	0.26	0.42
3	A	3149	3024	9.67	70.57	0.14	0.25
4	A	3101	2978	26.00	74.05	0.71	0.83
5	A	3044	2924	35.97	133.85	0.10	0.18
6	A	1734	1665	0.67	22.09	0.15	0.26
7	A	1496	1437	2.80	7.10	0.69	0.81
8	A	1459	1401	23.36	9.51	0.64	0.78
9	A	1395	1340	11.83	4.70	0.49	0.66
10	A	1312	1260	0.13	13.05	0.40	0.57
11	A	1270	1220	3.88	12.00	0.71	0.83
12	A	1183	1137	2.27	1.26	0.73	0.84
13	A	1068	1025	115.87	4.66	0.62	0.76
14	A	1038	997	29.13	1.63	0.75	0.86
15	A	993	954	2.32	1.24	0.21	0.34
16	A	969	930	55.01	0.98	0.52	0.69
17	A	930	893	2.68	2.25	0.16	0.28
18	A	658	632	8.14	3.89	0.63	0.77
19	A	440	422	2.92	4.39	0.49	0.66
20	A	325	313	6.70	3.00	0.75	0.86
21	A	118	113	1.08	5.70	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16045.6 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 15410.2 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 HSEh1PBE/6-311G**

A	B	C
0.95494	0.14221	0.13712

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.603	0.438	0.300
C2	0.641	-0.376	0.236
C3	1.804	0.085	-0.206
F4	-1.648	-0.230	-0.328
H5	2.698	-0.528	-0.204
H6	1.905	1.100	-0.582
H7	0.553	-1.397	0.601
H8	-0.908	0.604	1.340
H9	-0.468	1.407	-0.191

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4881	2.4847	1.3904	3.4764	2.7402	2.1896	1.0962	1.0942
C2	1.4881		1.3265	2.3621	2.1091	2.1083	1.0878	2.1396	2.1424
C3	2.4847	1.3265		3.4683	1.0844	1.0867	2.1003	3.1644	2.6283
F4	1.3904	2.3621	3.4683		4.3579	3.8028	2.6587	2.0061	2.0224
H5	3.4764	2.1091	1.0844	4.3579		1.8495	2.4502	4.0830	3.7105
H6	2.7402	2.1083	1.0867	3.8028	1.8495		3.0758	3.4433	2.4251
H7	2.1896	1.0878	2.1003	2.6587	2.4502	3.0758		2.5853	3.0870
H8	1.0962	2.1396	3.1644	2.0061	4.0830	3.4433	2.5853		1.7840
H9	1.0942	2.1424	2.6283	2.0224	3.7105	2.4251	3.0870	1.7840

picture of Allyl Fluoride state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.850	C1	C2	H7	115.555
C2	C1	F4	110.240	C2	C1	H8	110.859
C2	C1	H9	111.202	C2	C3	H5	121.716
C2	C3	H6	121.451	C3	C2	H7	120.584
F4	C1	H8	106.969	F4	C1	H9	108.380
H5	C3	H6	116.832

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.103
2	C	-0.209
3	C	-0.219
4	F	-0.279
5	H	0.131
6	H	0.121
7	H	0.126
8	H	0.116
9	H	0.110

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.467	0.762	0.825	1.848
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.542	-1.103	-1.786
y	-1.103	-22.282	-0.970
z	-1.786	-0.970	-24.649

Traceless
	x	y	z
x	-2.077	-1.103	-1.786
y	-1.103	2.814	-0.970
z	-1.786	-0.970	-0.736

Polar
3z²-r²	-1.473
x²-y²	-3.261
xy	-1.103
xz	-1.786
yz	-0.970

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

	x	y	z
x	6.646	0.222	-0.824
y	0.222	4.684	-0.469
z	-0.824	-0.469	3.721

<r²> (average value of r²) Å²

<r²>	88.935
(<r²>)^1/2	9.431

All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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All results from a given calculation for CH2CHCH2F (Allyl Fluoride)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)