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	-216.905785
Energy at 298.15K
HF Energy	-216.905785
Nuclear repulsion energy	116.737661

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'	3290	3129	6.46	52.14	0.72	0.84
2	A'	3204	3047	4.46	138.71	0.12	0.21
3	A'	3185	3029	11.68	39.73	0.57	0.72
4	A'	3042	2893	43.39	159.73	0.11	0.20
5	A'	1759	1673	3.60	16.68	0.15	0.26
6	A'	1531	1456	2.78	19.67	0.60	0.75
7	A'	1463	1391	9.49	15.47	0.50	0.67
8	A'	1439	1369	14.95	9.16	0.73	0.84
9	A'	1326	1261	0.26	17.58	0.39	0.56
10	A'	1163	1106	52.69	2.24	0.74	0.85
11	A'	1028	978	29.74	5.04	0.74	0.85
12	A'	932	887	1.02	4.00	0.16	0.27
13	A'	613	583	4.42	1.53	0.72	0.84
14	A'	270	257	2.27	0.93	0.53	0.70
15	A"	3079	2928	41.46	100.22	0.75	0.86
16	A"	1273	1211	0.00	11.44	0.75	0.86
17	A"	1059	1007	9.79	0.62	0.75	0.86
18	A"	1033	983	12.23	0.02	0.75	0.86
19	A"	953	906	43.24	0.51	0.75	0.86
20	A"	563	536	9.26	11.81	0.75	0.86
21	A"	181	172	2.86	5.70	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16193.6 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 15400.1 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
0.57708	0.20250	0.15424

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	-0.942	-0.204	0.000
C2	0.000	0.953	0.000
C3	1.323	0.835	0.000
F4	-0.266	-1.406	0.000
H5	1.970	1.707	0.000
H6	1.796	-0.142	0.000
H7	-0.475	1.935	0.000
H8	-1.592	-0.174	0.886
H9	-1.592	-0.174	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4924	2.4923	1.3786	3.4831	2.7381	2.1892	1.0996	1.0996
C2	1.4924		1.3287	2.3745	2.1093	2.1035	1.0899	2.1428	2.1428
C3	2.4923	1.3287		2.7478	1.0855	1.0854	2.1077	3.2100	3.2100
F4	1.3786	2.3745	2.7478		3.8331	2.4185	3.3472	2.0150	2.0150
H5	3.4831	2.1093	1.0855	3.8331		1.8573	2.4555	4.1247	4.1247
H6	2.7381	2.1035	1.0854	2.4185	1.8573		3.0769	3.5018	3.5018
H7	2.1892	1.0899	2.1077	3.3472	2.4555	3.0769		2.5457	2.5457
H8	1.0996	2.1428	3.2100	2.0150	4.1247	3.5018	2.5457		1.7722
H9	1.0996	2.1428	3.2100	2.0150	4.1247	3.5018	2.5457	1.7722

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	124.015	C1	C2	H7	115.050
C2	C1	F4	111.540	C2	C1	H8	110.611
C2	C1	H9	110.611	C2	C3	H5	121.459
C2	C3	H6	120.898	C3	C2	H7	120.935
F4	C1	H8	108.277	F4	C1	H9	108.277
H5	C3	H6	117.642

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.017
2	C	-0.156
3	C	-0.372
4	F	-0.308
5	H	0.170
6	H	0.185
7	H	0.166
8	H	0.166
9	H	0.166

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

	x	y	z	Total
	-0.834	1.363	0.000	1.598
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.762	-0.364	0.000
y	-0.364	-24.508	0.000
z	0.000	0.000	-24.729

Traceless
	x	y	z
x	3.856	-0.364	0.000
y	-0.364	-1.762	0.000
z	0.000	0.000	-2.094

Polar
3z²-r²	-4.187
x²-y²	3.745
xy	-0.364
xz	0.000
yz	0.000

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

	x	y	z
x	6.561	0.262	0.000
y	0.262	4.541	0.000
z	0.000	0.000	2.881

<r²> (average value of r²) Å²

<r²>	79.433
(<r²>)^1/2	8.913

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-216.904397
Energy at 298.15K
HF Energy	-216.904397
Nuclear repulsion energy	114.262514

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	3270	3109	12.85	62.36	0.60	0.75
2	A	3198	3041	6.27	117.68	0.24	0.39
3	A	3180	3025	10.81	52.57	0.12	0.22
4	A	3108	2956	34.76	66.47	0.71	0.83
5	A	3054	2904	41.33	121.45	0.12	0.22
6	A	1757	1671	0.43	16.73	0.15	0.26
7	A	1534	1459	0.79	10.60	0.67	0.80
8	A	1483	1410	22.40	11.69	0.54	0.70
9	A	1416	1346	19.57	6.13	0.65	0.79
10	A	1325	1260	0.10	14.30	0.47	0.64
11	A	1279	1216	3.48	15.00	0.73	0.84
12	A	1196	1137	1.80	1.89	0.71	0.83
13	A	1100	1046	107.06	5.62	0.53	0.69
14	A	1042	991	24.34	0.99	0.71	0.83
15	A	1003	954	2.16	1.23	0.19	0.32
16	A	965	918	46.17	0.54	0.47	0.64
17	A	938	892	2.72	2.44	0.20	0.34
18	A	655	623	7.06	7.00	0.70	0.82
19	A	441	419	2.45	4.69	0.53	0.69
20	A	322	306	6.01	4.02	0.75	0.86
21	A	117	111	0.96	6.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16191.0 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 15397.7 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
0.96356	0.14176	0.13635

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	-0.606	0.441	0.291
C2	0.640	-0.377	0.230
C3	1.810	0.084	-0.200
F4	-1.652	-0.232	-0.320
H5	2.706	-0.531	-0.194
H6	1.920	1.100	-0.573
H7	0.546	-1.400	0.593
H8	-0.899	0.628	1.333
H9	-0.467	1.407	-0.208

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4913	2.4910	1.3858	3.4849	2.7494	2.1927	1.0988	1.0968
C2	1.4913		1.3298	2.3613	2.1148	2.1137	1.0893	2.1435	2.1454
C3	2.4910	1.3298		3.4788	1.0861	1.0882	2.1046	3.1602	2.6338
F4	1.3858	2.3613	3.4788		4.3700	3.8208	2.6517	2.0096	2.0262
H5	3.4849	2.1148	1.0861	4.3700		1.8497	2.4574	4.0827	3.7178
H6	2.7494	2.1137	1.0882	3.8208	1.8497		3.0821	3.4353	2.4338
H7	2.1927	1.0893	2.1046	2.6517	2.4574	3.0821		2.5981	3.0907
H8	1.0988	2.1435	3.1602	2.0096	4.0827	3.4353	2.5981		1.7805
H9	1.0968	2.1454	2.6338	2.0262	3.7178	2.4338	3.0907	1.7805

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	123.912	C1	C2	H7	115.475
C2	C1	F4	110.262	C2	C1	H8	110.788
C2	C1	H9	111.061	C2	C3	H5	121.853
C2	C3	H6	121.569	C3	C2	H7	120.593
F4	C1	H8	107.403	F4	C1	H9	108.847
H5	C3	H6	116.577

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.029
2	C	-0.122
3	C	-0.380
4	F	-0.316
5	H	0.178
6	H	0.170
7	H	0.178
8	H	0.162
9	H	0.159

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

	x	y	z	Total
	1.383	0.685	0.771	1.725
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.933	-0.978	-1.561
y	-0.978	-21.982	-0.890
z	-1.561	-0.890	-24.308

Traceless
	x	y	z
x	-1.789	-0.978	-1.561
y	-0.978	2.639	-0.890
z	-1.561	-0.890	-0.850

Polar
3z²-r²	-1.701
x²-y²	-2.952
xy	-0.978
xz	-1.561
yz	-0.890

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

	x	y	z
x	6.301	0.174	-0.869
y	0.174	4.441	-0.548
z	-0.869	-0.548	3.264

<r²> (average value of r²) Å²

<r²>	88.944
(<r²>)^1/2	9.431

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)