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/3-21G

	hartrees
Energy at 0K	-215.729088
Energy at 298.15K
HF Energy	-215.729088
Nuclear repulsion energy	116.537586

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/3-21G

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'	3289	3169	3.32	43.81	0.69	0.82
2	A'	3206	3089	5.04	129.33	0.15	0.27
3	A'	3192	3075	3.56	25.90	0.55	0.71
4	A'	3041	2929	35.34	142.31	0.12	0.21
5	A'	1744	1680	2.80	11.75	0.11	0.20
6	A'	1563	1505	2.84	23.78	0.63	0.78
7	A'	1481	1427	9.40	12.15	0.52	0.68
8	A'	1434	1382	6.16	15.51	0.58	0.74
9	A'	1351	1302	0.05	15.32	0.43	0.60
10	A'	1145	1103	21.95	2.43	0.73	0.84
11	A'	1039	1000	31.52	4.99	0.75	0.86
12	A'	921	888	1.77	3.66	0.15	0.27
13	A'	616	593	1.92	1.59	0.73	0.85
14	A'	301	290	4.43	0.83	0.51	0.67
15	A"	3071	2958	37.62	97.26	0.75	0.86
16	A"	1274	1227	0.26	14.43	0.75	0.86
17	A"	1076	1037	0.83	1.28	0.75	0.86
18	A"	1048	1010	23.64	0.13	0.75	0.86
19	A"	998	961	60.25	0.67	0.75	0.86
20	A"	590	568	16.88	13.30	0.75	0.86
21	A"	200	193	3.68	6.17	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16289.7 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 15691.8 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/3-21G

A	B	C
0.55114	0.20917	0.15608

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.971	0.000
C2	-0.961	0.178	0.000
C3	-0.535	1.434	0.000
F4	1.333	-0.498	0.000
H5	-1.215	2.277	0.000
H6	0.530	1.637	0.000
H7	-2.016	-0.082	0.000
H8	-0.160	-1.599	0.887
H9	-0.160	-1.599	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4981	2.4637	1.4143	3.4681	2.6615	2.2034	1.0989	1.0989
C2	1.4981		1.3261	2.3912	2.1144	2.0862	1.0870	2.1420	2.1420
C3	2.4637	1.3261		2.6866	1.0836	1.0841	2.1201	3.1824	3.1824
F4	1.4143	2.3912	2.6866		3.7672	2.2806	3.3746	2.0566	2.0566
H5	3.4681	2.1144	1.0836	3.7672		1.8590	2.4921	4.1143	4.1143
H6	2.6615	2.0862	1.0841	2.2806	1.8590		3.0728	3.4261	3.4261
H7	2.2034	1.0870	2.1201	3.3746	2.4921	3.0728		2.5560	2.5560
H8	1.0989	2.1420	3.1824	2.0566	4.1143	3.4261	2.5560		1.7747
H9	1.0989	2.1420	3.1824	2.0566	4.1143	3.4261	2.5560	1.7747

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	121.343	C1	C2	H7	116.028
C2	C1	F4	110.347	C2	C1	H8	110.185
C2	C1	H9	110.185	C2	C3	H5	122.346
C2	C3	H6	119.558	C3	C2	H7	122.629
F4	C1	H8	109.189	F4	C1	H9	109.189
H5	C3	H6	118.096

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.126
2	C	-0.283
3	C	-0.403
4	F	-0.298
5	H	0.213
6	H	0.230
7	H	0.222
8	H	0.223
9	H	0.223

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

	x	y	z	Total
	-1.609	-0.666	0.000	1.741
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.511	1.108	0.000
y	1.108	-20.823	0.000
z	0.000	0.000	-25.076

Traceless
	x	y	z
x	-1.562	1.108	0.000
y	1.108	3.970	0.000
z	0.000	0.000	-2.409

Polar
3z²-r²	-4.818
x²-y²	-3.688
xy	1.108
xz	0.000
yz	0.000

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

	x	y	z
x	4.194	0.251	0.000
y	0.251	6.122	0.000
z	0.000	0.000	2.385

<r²> (average value of r²) Å²

<r²>	78.751
(<r²>)^1/2	8.874

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-215.724834
Energy at 298.15K
HF Energy	-215.724834
Nuclear repulsion energy	113.380786

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/3-21G

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	3140	10.01	54.83	0.53	0.70
2	A	3201	3084	3.22	84.90	0.32	0.48
3	A	3170	3054	5.49	63.22	0.11	0.19
4	A	3096	2982	31.20	61.46	0.67	0.80
5	A	3046	2934	33.17	115.10	0.14	0.25
6	A	1741	1677	1.01	12.29	0.13	0.22
7	A	1564	1507	1.75	14.31	0.69	0.81
8	A	1508	1453	14.48	11.63	0.50	0.67
9	A	1427	1375	13.46	6.83	0.75	0.86
10	A	1351	1301	0.19	12.69	0.47	0.64
11	A	1281	1234	2.77	19.04	0.72	0.84
12	A	1192	1148	0.48	2.37	0.72	0.83
13	A	1082	1042	48.75	4.69	0.56	0.72
14	A	1060	1021	28.08	2.67	0.70	0.82
15	A	1022	985	4.68	1.18	0.70	0.82
16	A	990	954	68.15	0.40	0.50	0.67
17	A	943	908	8.18	3.27	0.17	0.29
18	A	639	616	12.06	9.33	0.73	0.84
19	A	456	439	2.45	5.28	0.48	0.65
20	A	300	289	5.89	3.64	0.75	0.86
21	A	104	101	1.58	7.63	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16216.6 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 15621.5 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/3-21G

A	B	C
1.01215	0.13869	0.13137

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.586	0.478	0.235
C2	0.640	-0.379	0.194
C3	1.838	0.061	-0.171
F4	-1.701	-0.247	-0.260
H5	2.716	-0.575	-0.140
H6	1.989	1.081	-0.519
H7	0.496	-1.400	0.537
H8	-0.800	0.770	1.272
H9	-0.437	1.389	-0.357

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4958	2.4926	1.4194	3.4858	2.7503	2.1881	1.0986	1.0964
C2	1.4958		1.3278	2.3883	2.1121	2.1119	1.0870	2.1345	2.1418
C3	2.4926	1.3278		3.5538	1.0849	1.0875	2.1071	3.0894	2.6404
F4	1.4194	2.3883	3.5538		4.4311	3.9308	2.6060	2.0480	2.0697
H5	3.4858	2.1121	1.0849	4.4311		1.8472	2.4636	4.0207	3.7208
H6	2.7503	2.1119	1.0875	3.9308	1.8472		3.0824	3.3296	2.4513
H7	2.1881	1.0870	2.1071	2.6060	2.4636	3.0824		2.6327	3.0736
H8	1.0986	2.1345	3.0894	2.0480	4.0207	3.3296	2.6327		1.7795
H9	1.0964	2.1418	2.6404	2.0697	3.7208	2.4513	3.0736	1.7795

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	123.847	C1	C2	H7	114.889
C2	C1	F4	109.991	C2	C1	H8	109.765
C2	C1	H9	110.480	C2	C3	H5	121.870
C2	C3	H6	121.633	C3	C2	H7	121.199
F4	C1	H8	108.173	F4	C1	H9	110.051
H5	C3	H6	116.497

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.138
2	C	-0.247
3	C	-0.417
4	F	-0.306
5	H	0.223
6	H	0.211
7	H	0.237
8	H	0.223
9	H	0.214

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

	x	y	z	Total
	1.540	0.848	0.730	1.903
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.408	-1.088	-1.446
y	-1.088	-21.873	-0.913
z	-1.446	-0.913	-24.669

Traceless
	x	y	z
x	-2.137	-1.088	-1.446
y	-1.088	3.166	-0.913
z	-1.446	-0.913	-1.028

Polar
3z²-r²	-2.056
x²-y²	-3.535
xy	-1.088
xz	-1.446
yz	-0.913

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

	x	y	z
x	5.960	0.227	-0.747
y	0.227	4.080	-0.512
z	-0.747	-0.512	2.703

<r²> (average value of r²) Å²

<r²>	90.671
(<r²>)^1/2	9.522

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

using model chemistry: HSEh1PBE/3-21G

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/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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