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 TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-217.153014
Energy at 298.15K
HF Energy	-217.153014
Nuclear repulsion energy	116.595027

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 TPSSh/6-31G(2df,p)

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'	3249	3135	7.90	52.72	0.72	0.84
2	A'	3164	3054	5.90	151.59	0.12	0.21
3	A'	3147	3037	13.74	38.34	0.64	0.78
4	A'	2995	2890	46.22	160.97	0.11	0.20
5	A'	1716	1656	4.13	15.75	0.12	0.21
6	A'	1508	1455	2.15	17.65	0.56	0.72
7	A'	1448	1397	5.48	13.07	0.47	0.64
8	A'	1419	1369	15.41	9.40	0.69	0.81
9	A'	1315	1269	0.26	16.91	0.37	0.54
10	A'	1136	1096	48.64	1.69	0.70	0.82
11	A'	1009	973	29.51	4.96	0.73	0.84
12	A'	910	878	0.94	4.52	0.12	0.21
13	A'	600	579	4.67	1.43	0.72	0.84
14	A'	261	252	1.85	0.93	0.49	0.66
15	A"	3027	2921	41.80	99.22	0.75	0.86
16	A"	1261	1217	0.01	8.77	0.75	0.86
17	A"	1047	1010	13.78	0.38	0.75	0.86
18	A"	1033	997	5.71	0.01	0.75	0.86
19	A"	953	919	32.91	0.40	0.75	0.86
20	A"	558	538	7.35	8.33	0.75	0.86
21	A"	183	177	2.23	4.30	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15968.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15409.3 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 TPSSh/6-31G(2df,p)

A	B	C
0.57476	0.20219	0.15390

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.206	0.000
C2	0.000	0.956	0.000
C3	1.324	0.836	0.000
F4	-0.264	-1.407	0.000
H5	1.974	1.705	0.000
H6	1.795	-0.141	0.000
H7	-0.477	1.935	0.000
H8	-1.595	-0.179	0.887
H9	-1.595	-0.179	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4978	2.4971	1.3809	3.4882	2.7407	2.1913	1.0998	1.0998
C2	1.4978		1.3298	2.3779	2.1107	2.1037	1.0889	2.1497	2.1497
C3	2.4971	1.3298		2.7483	1.0845	1.0844	2.1103	3.2158	3.2158
F4	1.3809	2.3779	2.7483		3.8325	2.4167	3.3488	2.0163	2.0163
H5	3.4882	2.1107	1.0845	3.8325		1.8543	2.4615	4.1319	4.1319
H6	2.7407	2.1037	1.0844	2.4167	1.8543		3.0777	3.5043	3.5043
H7	2.1913	1.0889	2.1103	3.3488	2.4615	3.0777		2.5510	2.5510
H8	1.0998	2.1497	3.2158	2.0163	4.1319	3.5043	2.5510		1.7734
H9	1.0998	2.1497	3.2158	2.0163	4.1319	3.5043	2.5510	1.7734

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	123.931	C1	C2	H7	114.889
C2	C1	F4	111.320	C2	C1	H8	110.764
C2	C1	H9	110.764	C2	C3	H5	121.577
C2	C3	H6	120.903	C3	C2	H7	121.180
F4	C1	H8	108.200	F4	C1	H9	108.200
H5	C3	H6	117.520

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.099
2	C	-0.060
3	C	-0.348
4	F	-0.166
5	H	0.138
6	H	0.151
7	H	0.122
8	H	0.131
9	H	0.131

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

	x	y	z	Total
	-0.813	1.286	0.000	1.521
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.795	0.328	0.000
y	0.328	4.922	0.000
z	0.000	0.000	3.359

<r²> (average value of r²) Å²

<r²>	79.563
(<r²>)^1/2	8.920

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-217.151512
Energy at 298.15K
HF Energy	-217.151512
Nuclear repulsion energy	114.106287

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 TPSSh/6-31G(2df,p)

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	3227	3114	15.58	63.96	0.59	0.75
2	A	3159	3049	7.16	123.03	0.24	0.39
3	A	3140	3030	12.69	57.58	0.12	0.22
4	A	3062	2955	35.38	66.43	0.69	0.82
5	A	3009	2903	43.59	122.60	0.12	0.22
6	A	1714	1654	0.42	16.23	0.12	0.22
7	A	1514	1461	0.89	8.76	0.64	0.78
8	A	1468	1417	14.43	12.42	0.51	0.68
9	A	1399	1350	18.68	4.75	0.63	0.77
10	A	1317	1271	0.21	14.53	0.46	0.63
11	A	1264	1220	3.56	12.26	0.72	0.84
12	A	1180	1138	2.23	1.77	0.68	0.81
13	A	1060	1023	88.01	4.75	0.48	0.65
14	A	1039	1003	37.96	1.13	0.66	0.79
15	A	986	951	3.89	1.38	0.14	0.25
16	A	966	932	32.60	0.45	0.53	0.69
17	A	921	889	2.32	2.92	0.16	0.28
18	A	653	630	5.48	5.17	0.62	0.77
19	A	425	410	1.88	4.07	0.49	0.66
20	A	313	302	5.99	3.22	0.75	0.85
21	A	115	111	0.82	5.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15964.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15405.8 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 TPSSh/6-31G(2df,p)

A	B	C
0.93976	0.14174	0.13691

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.611	0.439	0.305
C2	0.644	-0.375	0.245
C3	1.806	0.086	-0.210
F4	-1.645	-0.233	-0.336
H5	2.705	-0.522	-0.211
H6	1.906	1.098	-0.595
H7	0.559	-1.393	0.622
H8	-0.925	0.605	1.345
H9	-0.474	1.413	-0.179

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4972	2.4968	1.3896	3.4911	2.7528	2.1964	1.0987	1.0965
C2	1.4972		1.3309	2.3655	2.1164	2.1137	1.0883	2.1517	2.1512
C3	2.4968	1.3309		3.4680	1.0852	1.0871	2.1059	3.1853	2.6384
F4	1.3896	2.3655	3.4680		4.3613	3.8007	2.6676	2.0113	2.0266
H5	3.4911	2.1164	1.0852	4.3613		1.8466	2.4616	4.1070	3.7218
H6	2.7528	2.1137	1.0871	3.8007	1.8466		3.0817	3.4664	2.4360
H7	2.1964	1.0883	2.1059	2.6676	2.4616	3.0817		2.5912	3.0953
H8	1.0987	2.1517	3.1853	2.0113	4.1070	3.4664	2.5912		1.7829
H9	1.0965	2.1512	2.6384	2.0266	3.7218	2.4360	3.0953	1.7829

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	123.873	C1	C2	H7	115.412
C2	C1	F4	110.001	C2	C1	H8	111.044
C2	C1	H9	111.135	C2	C3	H5	121.989
C2	C3	H6	121.566	C3	C2	H7	120.707
F4	C1	H8	107.285	F4	C1	H9	108.638
H5	C3	H6	116.443

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.098
2	C	-0.039
3	C	-0.347
4	F	-0.179
5	H	0.145
6	H	0.137
7	H	0.129
8	H	0.127
9	H	0.125

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

	x	y	z	Total
	1.306	0.638	0.739	1.630
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.656	0.131	-0.825
y	0.131	4.736	-0.483
z	-0.825	-0.483	3.755

<r²> (average value of r²) Å²

<r²>	88.931
(<r²>)^1/2	9.430

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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