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/6-31G

	hartrees
Energy at 0K	-216.860713
Energy at 298.15K
HF Energy	-216.860713
Nuclear repulsion energy	115.684474

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/6-31G

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'	3302	3159	7.30	51.03	0.71	0.83
2	A'	3210	3070	5.19	141.32	0.11	0.21
3	A'	3189	3051	9.56	38.83	0.57	0.73
4	A'	3064	2931	35.23	165.92	0.12	0.21
5	A'	1759	1683	2.78	15.46	0.13	0.24
6	A'	1543	1476	2.86	24.71	0.60	0.75
7	A'	1484	1420	6.94	11.76	0.48	0.65
8	A'	1427	1365	7.94	13.78	0.63	0.77
9	A'	1352	1293	0.03	17.69	0.41	0.59
10	A'	1138	1089	18.79	2.33	0.75	0.85
11	A'	1017	973	41.19	5.52	0.74	0.85
12	A'	935	894	5.51	4.89	0.15	0.26
13	A'	608	581	4.55	2.00	0.74	0.85
14	A'	271	260	4.25	1.12	0.56	0.72
15	A"	3112	2977	33.49	100.10	0.75	0.86
16	A"	1246	1192	0.12	13.78	0.75	0.86
17	A"	1069	1023	5.10	1.43	0.75	0.86
18	A"	1043	998	20.00	0.04	0.75	0.86
19	A"	1001	958	59.19	0.77	0.75	0.86
20	A"	582	557	13.86	13.01	0.75	0.86
21	A"	167	160	4.30	6.24	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16259.8 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15554.1 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 HSEh1PBE/6-31G

A	B	C
0.55658	0.20127	0.15206

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.956	-0.180	0.000
C2	0.000	0.965	0.000
C3	1.326	0.830	0.000
F4	-0.258	-1.428	0.000
H5	1.984	1.691	0.000
H6	1.786	-0.152	0.000
H7	-0.467	1.948	0.000
H8	-1.598	-0.164	0.889
H9	-1.598	-0.164	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4909	2.4950	1.4299	3.4850	2.7416	2.1833	1.0967	1.0967
C2	1.4909		1.3324	2.4063	2.1133	2.1058	1.0891	2.1489	2.1489
C3	2.4950	1.3324		2.7582	1.0842	1.0843	2.1130	3.2135	3.2135
F4	1.4299	2.4063	2.7582		3.8417	2.4096	3.3826	2.0451	2.0451
H5	3.4850	2.1133	1.0842	3.8417		1.8537	2.4652	4.1311	4.1311
H6	2.7416	2.1058	1.0843	2.4096	1.8537		3.0799	3.4985	3.4985
H7	2.1833	1.0891	2.1130	3.3826	2.4652	3.0799		2.5555	2.5555
H8	1.0967	2.1489	3.2135	2.0451	4.1311	3.4985	2.5555		1.7778
H9	1.0967	2.1489	3.2135	2.0451	4.1311	3.4985	2.5555	1.7778

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	124.088	C1	C2	H7	114.713
C2	C1	F4	110.926	C2	C1	H8	111.377
C2	C1	H9	111.377	C2	C3	H5	121.631
C2	C3	H6	120.890	C3	C2	H7	121.198
F4	C1	H8	107.344	F4	C1	H9	107.344
H5	C3	H6	117.479

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.026
2	C	-0.158
3	C	-0.327
4	F	-0.353
5	H	0.159
6	H	0.182
7	H	0.166
8	H	0.179
9	H	0.179

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

	x	y	z	Total
	-1.023	1.816	0.000	2.084
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.355	-0.322	0.000
y	-0.322	-25.462	0.000
z	0.000	0.000	-24.822

Traceless
	x	y	z
x	4.787	-0.322	0.000
y	-0.322	-2.873	0.000
z	0.000	0.000	-1.914

Polar
3z²-r²	-3.827
x²-y²	5.107
xy	-0.322
xz	0.000
yz	0.000

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

	x	y	z
x	6.423	0.148	0.000
y	0.148	4.434	0.000
z	0.000	0.000	2.616

<r²> (average value of r²) Å²

<r²>	80.358
(<r²>)^1/2	8.964

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-216.859622
Energy at 298.15K
HF Energy	-216.859622
Nuclear repulsion energy	113.122330

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/6-31G

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	3283	3140	15.54	62.11	0.57	0.73
2	A	3212	3073	6.67	101.49	0.25	0.40
3	A	3185	3047	8.57	64.65	0.11	0.20
4	A	3144	3007	26.57	71.77	0.73	0.84
5	A	3079	2946	33.55	126.84	0.11	0.20
6	A	1752	1676	0.49	18.00	0.15	0.26
7	A	1548	1481	2.90	12.03	0.65	0.79
8	A	1502	1437	14.25	13.66	0.53	0.69
9	A	1410	1348	12.13	6.94	0.75	0.86
10	A	1352	1293	0.08	14.99	0.46	0.63
11	A	1266	1211	3.79	17.73	0.72	0.84
12	A	1200	1148	0.78	4.28	0.70	0.82
13	A	1065	1019	12.06	1.38	0.74	0.85
14	A	1029	985	71.17	6.35	0.61	0.76
15	A	1015	971	10.76	1.46	0.45	0.62
16	A	1002	959	73.63	0.91	0.09	0.17
17	A	948	907	11.89	5.03	0.22	0.36
18	A	663	635	9.05	8.02	0.69	0.82
19	A	444	425	2.81	5.13	0.49	0.66
20	A	319	305	8.51	4.88	0.75	0.86
21	A	108	103	1.55	7.14	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16263.7 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15557.8 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/6-31G

A	B	C
0.93652	0.13921	0.13395

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.587	0.466	0.292
C2	0.645	-0.367	0.248
C3	1.820	0.069	-0.211
F4	-1.678	-0.248	-0.320
H5	2.708	-0.554	-0.195
H6	1.939	1.069	-0.619
H7	0.542	-1.375	0.644
H8	-0.897	0.676	1.321
H9	-0.459	1.409	-0.246

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4879	2.4909	1.4394	3.4833	2.7524	2.1880	1.0956	1.0937
C2	1.4879		1.3346	2.3943	2.1180	2.1189	1.0877	2.1493	2.1490
C3	2.4909	1.3346		3.5139	1.0847	1.0873	2.1090	3.1782	2.6441
F4	1.4394	2.3943	3.5139		4.3981	3.8609	2.6701	2.0382	2.0584
H5	3.4833	2.1180	1.0847	4.3981		1.8459	2.4630	4.1000	3.7262
H6	2.7524	2.1189	1.0873	3.8609	1.8459		3.0857	3.4590	2.4503
H7	2.1880	1.0877	2.1090	2.6701	2.4630	3.0857		2.5957	3.0897
H8	1.0956	2.1493	3.1782	2.0382	4.1000	3.4590	2.5957		1.7850
H9	1.0937	2.1490	2.6441	2.0584	3.7262	2.4503	3.0897	1.7850

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	123.811	C1	C2	H7	115.442
C2	C1	F4	109.741	C2	C1	H8	111.700
C2	C1	H9	111.789	C2	C3	H5	121.863
C2	C3	H6	121.739	C3	C2	H7	120.731
F4	C1	H8	106.239	F4	C1	H9	107.917
H5	C3	H6	116.398

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.046
2	C	-0.112
3	C	-0.342
4	F	-0.358
5	H	0.169
6	H	0.161
7	H	0.182
8	H	0.176
9	H	0.170

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

	x	y	z	Total
	1.853	0.958	0.970	2.300
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.892	-1.396	-1.943
y	-1.396	-22.013	-0.989
z	-1.943	-0.989	-24.343

Traceless
	x	y	z
x	-2.713	-1.396	-1.943
y	-1.396	3.104	-0.989
z	-1.943	-0.989	-0.391

Polar
3z²-r²	-0.782
x²-y²	-3.878
xy	-1.396
xz	-1.943
yz	-0.989

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

	x	y	z
x	6.264	0.229	-0.883
y	0.229	4.218	-0.585
z	-0.883	-0.585	3.095

<r²> (average value of r²) Å²

<r²>	90.403
(<r²>)^1/2	9.508

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

using model chemistry: HSEh1PBE/6-31G

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/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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