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 PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-216.973999
Energy at 298.15K
HF Energy	-216.973999
Nuclear repulsion energy	116.920009

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 PBE1PBE/cc-pVTZ

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'	3256	3129	4.22	54.59	0.70	0.82
2	A'	3169	3046	3.70	171.96	0.13	0.23
3	A'	3156	3033	8.94	29.76	0.71	0.83
4	A'	3025	2907	34.21	184.85	0.10	0.18
5	A'	1735	1667	5.77	26.38	0.12	0.22
6	A'	1489	1431	5.41	14.10	0.51	0.68
7	A'	1443	1387	7.84	10.21	0.53	0.69
8	A'	1415	1359	8.78	4.43	0.75	0.86
9	A'	1315	1263	0.14	17.14	0.29	0.45
10	A'	1153	1108	61.51	1.81	0.75	0.86
11	A'	1019	979	31.54	4.68	0.68	0.81
12	A'	924	888	0.93	3.83	0.08	0.15
13	A'	615	591	5.91	1.59	0.72	0.84
14	A'	266	255	1.98	1.23	0.52	0.68
15	A"	3061	2941	24.21	91.71	0.75	0.86
16	A"	1270	1220	0.01	5.42	0.75	0.86
17	A"	1048	1007	11.63	1.25	0.75	0.86
18	A"	1025	985	7.26	0.02	0.75	0.86
19	A"	963	925	46.98	1.26	0.75	0.86
20	A"	564	542	11.03	4.52	0.75	0.86
21	A"	187	180	2.66	2.76	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16047.1 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 15421.2 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 PBE1PBE/cc-pVTZ

A	B	C
0.58491	0.20131	0.15409

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.936	-0.208	0.000
C2	0.000	0.947	0.000
C3	1.319	0.849	0.000
F4	-0.267	-1.411	0.000
H5	1.946	1.731	0.000
H6	1.807	-0.118	0.000
H7	-0.483	1.922	0.000
H8	-1.582	-0.180	0.885
H9	-1.582	-0.180	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4871	2.4908	1.3763	3.4740	2.7443	2.1775	1.0964	1.0964
C2	1.4871		1.3231	2.3739	2.0981	2.0976	1.0872	2.1352	2.1352
C3	2.4908	1.3231		2.7616	1.0825	1.0828	2.0973	3.2034	3.2034
F4	1.3763	2.3739	2.7616		3.8441	2.4445	3.3398	2.0067	2.0067
H5	3.4740	2.0981	1.0825	3.8441		1.8547	2.4363	4.1094	4.1094
H6	2.7443	2.0976	1.0828	2.4445	1.8547		3.0663	3.5033	3.5033
H7	2.1775	1.0872	2.0973	3.3398	2.4363	3.0663		2.5319	2.5319
H8	1.0964	2.1352	3.2034	2.0067	4.1094	3.5033	2.5319		1.7706
H9	1.0964	2.1352	3.2034	2.0067	4.1094	3.5033	2.5319	1.7706

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	124.729	C1	C2	H7	114.636
C2	C1	F4	111.942	C2	C1	H8	110.560
C2	C1	H9	110.560	C2	C3	H5	121.104
C2	C3	H6	121.029	C3	C2	H7	120.635
F4	C1	H8	107.963	F4	C1	H9	107.963
H5	C3	H6	117.867

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.156
2	C	-0.162
3	C	-0.281
4	F	-0.223
5	H	0.124
6	H	0.133
7	H	0.124
8	H	0.065
9	H	0.065

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

	x	y	z	Total
	-0.893	1.398	0.000	1.659
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.194	-0.326	0.000
y	-0.326	-25.112	0.000
z	0.000	0.000	-25.113

Traceless
	x	y	z
x	3.918	-0.326	0.000
y	-0.326	-1.958	0.000
z	0.000	0.000	-1.960

Polar
3z²-r²	-3.919
x²-y²	3.918
xy	-0.326
xz	0.000
yz	0.000

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

	x	y	z
x	7.175	0.333	0.000
y	0.333	5.171	0.000
z	0.000	0.000	3.842

<r²> (average value of r²) Å²

<r²>	79.738
(<r²>)^1/2	8.930

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-216.972996
Energy at 298.15K
HF Energy	-216.972996
Nuclear repulsion energy	114.599182

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 PBE1PBE/cc-pVTZ

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	3239	3112	9.68	63.60	0.59	0.74
2	A	3167	3044	5.27	122.09	0.24	0.38
3	A	3148	3025	8.32	72.93	0.12	0.21
4	A	3092	2971	22.08	69.17	0.69	0.82
5	A	3037	2919	32.52	138.30	0.09	0.17
6	A	1732	1665	0.70	26.33	0.14	0.24
7	A	1497	1439	3.43	5.33	0.63	0.77
8	A	1457	1400	20.35	8.97	0.63	0.77
9	A	1390	1336	10.69	3.66	0.37	0.54
10	A	1314	1263	0.13	13.07	0.37	0.54
11	A	1270	1221	4.19	8.96	0.69	0.82
12	A	1184	1138	2.64	1.15	0.70	0.82
13	A	1077	1035	119.25	4.58	0.62	0.76
14	A	1035	995	22.45	1.47	0.75	0.85
15	A	994	956	2.33	1.39	0.16	0.27
16	A	973	935	51.73	1.08	0.51	0.68
17	A	930	894	1.97	2.36	0.17	0.29
18	A	660	634	7.74	2.90	0.55	0.71
19	A	438	421	2.53	3.89	0.44	0.62
20	A	328	315	6.42	2.37	0.75	0.85
21	A	115	111	0.99	4.61	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16039.4 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 15413.9 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 PBE1PBE/cc-pVTZ

A	B	C
0.95140	0.14289	0.13809

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.429	0.309
C2	0.642	-0.379	0.237
C3	1.797	0.091	-0.209
F4	-1.641	-0.224	-0.335
H5	2.694	-0.516	-0.214
H6	1.887	1.106	-0.581
H7	0.564	-1.401	0.599
H8	-0.915	0.578	1.349
H9	-0.468	1.406	-0.162

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4868	2.4791	1.3852	3.4704	2.7304	2.1902	1.0954	1.0933
C2	1.4868		1.3240	2.3592	2.1056	2.1035	1.0865	2.1387	2.1397
C3	2.4791	1.3240		3.4550	1.0831	1.0852	2.0964	3.1647	2.6193
F4	1.3852	2.3592	3.4550		4.3471	3.7790	2.6687	2.0020	2.0167
H5	3.4704	2.1056	1.0831	4.3471		1.8483	2.4453	4.0818	3.7005
H6	2.7304	2.1035	1.0852	3.7790	1.8483		3.0699	3.4427	2.4104
H7	2.1902	1.0865	2.0964	2.6687	2.4453	3.0699		2.5814	3.0859
H8	1.0954	2.1387	3.1647	2.0020	4.0818	3.4427	2.5814		1.7801
H9	1.0933	2.1397	2.6193	2.0167	3.7005	2.4104	3.0859	1.7801

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	123.665	C1	C2	H7	115.794
C2	C1	F4	110.414	C2	C1	H8	110.930
C2	C1	H9	111.135	C2	C3	H5	121.711
C2	C3	H6	121.328	C3	C2	H7	120.529
F4	C1	H8	107.042	F4	C1	H9	108.345
H5	C3	H6	116.960

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.153
2	C	-0.133
3	C	-0.270
4	F	-0.234
5	H	0.129
6	H	0.118
7	H	0.127
8	H	0.057
9	H	0.054

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

	x	y	z	Total
	1.414	0.697	0.801	1.768
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.495	-1.059	-1.787
y	-1.059	-22.410	-0.957
z	-1.787	-0.957	-24.721

Traceless
	x	y	z
x	-1.930	-1.059	-1.787
y	-1.059	2.698	-0.957
z	-1.787	-0.957	-0.769

Polar
3z²-r²	-1.538
x²-y²	-3.085
xy	-1.059
xz	-1.787
yz	-0.957

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

	x	y	z
x	6.999	0.206	-0.754
y	0.206	5.024	-0.392
z	-0.754	-0.392	4.204

<r²> (average value of r²) Å²

<r²>	88.599
(<r²>)^1/2	9.413

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

using model chemistry: PBE1PBE/cc-pVTZ

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: PBE1PBE/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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