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 M06-2X/Def2TZVPP

	hartrees
Energy at 0K	-217.134000
Energy at 298.15K
HF Energy	-217.134000
Nuclear repulsion energy	117.011510

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 M06-2X/Def2TZVPP

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'	3271	3271	2.78	48.74	0.70	0.82
2	A'	3187	3187	3.91	169.53	0.13	0.23
3	A'	3175	3175	5.29	22.57	0.71	0.83
4	A'	3058	3058	27.81	169.32	0.10	0.18
5	A'	1748	1748	4.70	30.31	0.08	0.16
6	A'	1507	1507	4.32	11.81	0.58	0.73
7	A'	1453	1453	7.88	8.75	0.45	0.62
8	A'	1427	1427	10.71	3.86	0.74	0.85
9	A'	1321	1321	0.27	17.13	0.26	0.41
10	A'	1163	1163	65.07	1.81	0.75	0.85
11	A'	1027	1027	29.74	4.80	0.70	0.82
12	A'	926	926	0.89	5.47	0.06	0.12
13	A'	618	618	6.79	1.69	0.73	0.84
14	A'	274	274	2.32	1.15	0.51	0.68
15	A"	3096	3096	18.46	77.96	0.75	0.86
16	A"	1282	1282	0.04	5.59	0.75	0.86
17	A"	1060	1060	12.45	1.17	0.75	0.86
18	A"	1029	1029	6.18	0.03	0.75	0.86
19	A"	984	984	50.97	1.37	0.75	0.86
20	A"	569	569	10.57	3.24	0.75	0.86
21	A"	183	183	3.20	1.84	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16178.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16178.3 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 M06-2X/Def2TZVPP

A	B	C
0.58147	0.20289	0.15477

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

Geometric Data calculated at M06-2X/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.941	-0.206	0.000
C2	0.000	0.951	0.000
C3	1.317	0.840	0.000
F4	-0.262	-1.405	0.000
H5	1.950	1.716	0.000
H6	1.794	-0.131	0.000
H7	-0.475	1.927	0.000
H8	-1.582	-0.185	0.885
H9	-1.582	-0.185	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4921	2.4892	1.3780	3.4723	2.7360	2.1837	1.0931	1.0931
C2	1.4921		1.3220	2.3711	2.0949	2.0947	1.0851	2.1396	2.1396
C3	2.4892	1.3220		2.7450	1.0807	1.0813	2.0961	3.2001	3.2001
F4	1.3780	2.3711	2.7450		3.8256	2.4186	3.3390	2.0040	2.0040
H5	3.4723	2.0949	1.0807	3.8256		1.8532	2.4345	4.1079	4.1079
H6	2.7360	2.0947	1.0813	2.4186	1.8532		3.0628	3.4903	3.4903
H7	2.1837	1.0851	2.0961	3.3390	2.4345	3.0628		2.5435	2.5435
H8	1.0931	2.1396	3.2001	2.0040	4.1079	3.4903	2.5435		1.7708
H9	1.0931	2.1396	3.2001	2.0040	4.1079	3.4903	2.5435	1.7708

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	124.284	C1	C2	H7	114.924
C2	C1	F4	111.344	C2	C1	H8	110.766
C2	C1	H9	110.766	C2	C3	H5	121.028
C2	C3	H6	120.969	C3	C2	H7	120.791
F4	C1	H8	107.823	F4	C1	H9	107.823
H5	C3	H6	118.003

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.052
2	C	-0.134
3	C	-0.245
4	F	-0.236
5	H	0.110
6	H	0.120
7	H	0.116
8	H	0.108
9	H	0.108

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

	x	y	z	Total
	-0.900	1.495	0.000	1.745
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.254	-0.279	0.000
y	-0.279	-25.466	0.000
z	0.000	0.000	-25.346

Traceless
	x	y	z
x	4.151	-0.279	0.000
y	-0.279	-2.166	0.000
z	0.000	0.000	-1.986

Polar
3z²-r²	-3.971
x²-y²	4.211
xy	-0.279
xz	0.000
yz	0.000

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

	x	y	z
x	7.138	0.287	0.000
y	0.287	5.212	0.000
z	0.000	0.000	4.166

<r²> (average value of r²) Å²

<r²>	79.604
(<r²>)^1/2	8.922

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at M06-2X/Def2TZVPP

	hartrees
Energy at 0K	-217.132969
Energy at 298.15K
HF Energy	-217.132969
Nuclear repulsion energy	114.622809

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 M06-2X/Def2TZVPP

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	3257	3257	7.22	57.53	0.58	0.73
2	A	3186	3186	4.05	111.14	0.22	0.37
3	A	3166	3166	6.01	71.11	0.12	0.21
4	A	3120	3120	17.78	62.43	0.71	0.83
5	A	3068	3068	26.93	128.77	0.08	0.15
6	A	1748	1748	0.48	30.70	0.10	0.17
7	A	1515	1515	2.87	4.40	0.68	0.81
8	A	1469	1469	20.72	8.27	0.56	0.72
9	A	1402	1402	13.35	3.98	0.33	0.49
10	A	1320	1320	0.09	13.13	0.33	0.49
11	A	1283	1283	3.87	8.72	0.68	0.81
12	A	1189	1189	3.06	1.42	0.65	0.79
13	A	1096	1096	128.22	4.91	0.58	0.73
14	A	1046	1046	15.10	1.42	0.70	0.82
15	A	1001	1001	16.10	1.35	0.23	0.38
16	A	990	990	43.07	1.57	0.23	0.37
17	A	938	938	2.06	2.87	0.12	0.22
18	A	666	666	7.76	2.24	0.49	0.66
19	A	444	444	2.21	3.56	0.41	0.58
20	A	336	336	6.84	1.75	0.75	0.86
21	A	115	115	1.06	3.63	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16176.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16176.5 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 M06-2X/Def2TZVPP

A	B	C
0.94381	0.14324	0.13843

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

Geometric Data calculated at M06-2X/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.433	0.311
C2	0.644	-0.379	0.242
C3	1.794	0.091	-0.211
F4	-1.637	-0.228	-0.337
H5	2.691	-0.513	-0.220
H6	1.878	1.104	-0.585
H7	0.565	-1.398	0.606
H8	-0.923	0.582	1.345
H9	-0.470	1.404	-0.167

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4916	2.4790	1.3862	3.4701	2.7235	2.1933	1.0922	1.0907
C2	1.4916		1.3227	2.3583	2.1030	2.0997	1.0847	2.1433	2.1423
C3	2.4790	1.3227		3.4483	1.0812	1.0836	2.0965	3.1688	2.6178
F4	1.3862	2.3583	3.4483		4.3390	3.7670	2.6665	1.9993	2.0137
H5	3.4701	2.1030	1.0812	4.3390		1.8467	2.4466	4.0874	3.6973
H6	2.7235	2.0997	1.0836	3.7670	1.8467		3.0667	3.4408	2.4033
H7	2.1933	1.0847	2.0965	2.6665	2.4466	3.0667		2.5846	3.0860
H8	1.0922	2.1433	3.1688	1.9993	4.0874	3.4408	2.5846		1.7798
H9	1.0907	2.1423	2.6178	2.0137	3.6973	2.4033	3.0860	1.7798

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	123.382	C1	C2	H7	115.819
C2	C1	F4	110.015	C2	C1	H8	111.153
C2	C1	H9	111.167	C2	C3	H5	121.718
C2	C3	H6	121.195	C3	C2	H7	120.792
F4	C1	H8	106.949	F4	C1	H9	108.185
H5	C3	H6	117.087

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.056
2	C	-0.105
3	C	-0.235
4	F	-0.237
5	H	0.114
6	H	0.097
7	H	0.126
8	H	0.100
9	H	0.084

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

	x	y	z	Total
	1.502	0.758	0.843	1.882
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.782	-1.163	-1.942
y	-1.163	-22.606	-1.007
z	-1.942	-1.007	-24.962

Traceless
	x	y	z
x	-1.998	-1.163	-1.942
y	-1.163	2.766	-1.007
z	-1.942	-1.007	-0.767

Polar
3z²-r²	-1.535
x²-y²	-3.176
xy	-1.163
xz	-1.942
yz	-1.007

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

	x	y	z
x	7.011	0.247	-0.686
y	0.247	5.089	-0.317
z	-0.686	-0.317	4.496

<r²> (average value of r²) Å²

<r²>	88.620
(<r²>)^1/2	9.414

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

using model chemistry: M06-2X/Def2TZVPP

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: M06-2X/Def2TZVPP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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