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/6-31+G**

	hartrees
Energy at 0K	-217.052909
Energy at 298.15K
HF Energy	-217.052909
Nuclear repulsion energy	116.599554

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/6-31+G**

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'	3287	3130	4.18	58.16	0.71	0.83
2	A'	3199	3046	5.06	179.53	0.15	0.27
3	A'	3186	3034	6.66	27.12	0.75	0.86
4	A'	3069	2923	31.87	168.06	0.12	0.21
5	A'	1755	1671	4.42	36.17	0.05	0.10
6	A'	1506	1434	3.68	15.10	0.66	0.79
7	A'	1452	1383	9.00	10.35	0.49	0.66
8	A'	1421	1353	12.39	7.32	0.73	0.85
9	A'	1316	1253	0.33	18.48	0.26	0.42
10	A'	1160	1104	66.57	2.44	0.75	0.85
11	A'	1024	975	33.41	5.54	0.74	0.85
12	A'	927	883	1.27	6.29	0.07	0.13
13	A'	613	584	6.39	2.00	0.72	0.83
14	A'	273	260	2.92	1.14	0.53	0.69
15	A"	3113	2964	22.96	94.88	0.75	0.86
16	A"	1270	1210	0.00	7.76	0.75	0.86
17	A"	1052	1001	16.05	1.30	0.75	0.86
18	A"	1022	973	9.61	0.02	0.75	0.86
19	A"	979	932	56.40	1.63	0.75	0.86
20	A"	565	538	12.48	4.26	0.75	0.86
21	A"	175	166	3.99	1.95	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16180.7 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 15407.2 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 M06-2X/6-31+G**

A	B	C
0.57433	0.20238	0.15401

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	-0.203	0.000
C2	0.000	0.955	0.000
C3	1.324	0.835	0.000
F4	-0.263	-1.406	0.000
H5	1.965	1.710	0.000
H6	1.796	-0.142	0.000
H7	-0.471	1.937	0.000
H8	-1.589	-0.186	0.890
H9	-1.589	-0.186	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4966	2.4983	1.3849	3.4847	2.7445	2.1920	1.0963	1.0963
C2	1.4966		1.3298	2.3760	2.1046	2.1045	1.0889	2.1487	2.1487
C3	2.4983	1.3298		2.7465	1.0844	1.0851	2.1068	3.2123	3.2123
F4	1.3849	2.3760	2.7465		3.8308	2.4157	3.3495	2.0095	2.0095
H5	3.4847	2.1046	1.0844	3.8308		1.8604	2.4464	4.1245	4.1245
H6	2.7445	2.1045	1.0851	2.4157	1.8604		3.0761	3.4995	3.4995
H7	2.1920	1.0889	2.1068	3.3495	2.4464	3.0761		2.5583	2.5583
H8	1.0963	2.1487	3.2123	2.0095	4.1245	3.4995	2.5583		1.7794
H9	1.0963	2.1487	3.2123	2.0095	4.1245	3.4995	2.5583	1.7794

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	124.130	C1	C2	H7	115.032
C2	C1	F4	111.033	C2	C1	H8	110.988
C2	C1	H9	110.988	C2	C3	H5	120.995
C2	C3	H6	120.927	C3	C2	H7	120.838
F4	C1	H8	107.600	F4	C1	H9	107.600
H5	C3	H6	118.078

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.093
2	C	-0.066
3	C	-0.309
4	F	-0.335
5	H	0.154
6	H	0.176
7	H	0.157
8	H	0.159
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
	-0.950	1.632	0.000	1.888
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.129	-0.285	0.000
y	-0.285	-25.768	0.000
z	0.000	0.000	-25.619

Traceless
	x	y	z
x	4.564	-0.285	0.000
y	-0.285	-2.394	0.000
z	0.000	0.000	-2.170

Polar
3z²-r²	-4.340
x²-y²	4.639
xy	-0.285
xz	0.000
yz	0.000

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

	x	y	z
x	7.145	0.184	0.000
y	0.184	5.016	0.000
z	0.000	0.000	4.164

<r²> (average value of r²) Å²

<r²>	80.042
(<r²>)^1/2	8.947

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-217.052253
Energy at 298.15K
HF Energy	-217.052253
Nuclear repulsion energy	114.162155

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/6-31+G**

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	3272	3115	9.43	68.52	0.60	0.75
2	A	3201	3048	5.24	118.12	0.26	0.41
3	A	3178	3026	6.61	72.08	0.15	0.25
4	A	3135	2985	21.73	74.35	0.74	0.85
5	A	3079	2932	30.79	126.86	0.09	0.16
6	A	1754	1671	0.33	38.93	0.06	0.12
7	A	1513	1441	2.91	6.50	0.74	0.85
8	A	1467	1397	22.17	11.53	0.58	0.73
9	A	1397	1330	17.07	6.95	0.43	0.60
10	A	1314	1251	0.10	14.44	0.34	0.50
11	A	1274	1213	3.35	12.40	0.70	0.83
12	A	1186	1129	2.99	1.68	0.60	0.75
13	A	1092	1040	135.95	6.72	0.52	0.69
14	A	1037	987	19.50	1.52	0.64	0.78
15	A	995	947	10.04	1.54	0.14	0.24
16	A	985	938	57.02	1.90	0.34	0.50
17	A	933	888	2.28	2.77	0.14	0.25
18	A	661	629	8.49	2.82	0.56	0.72
19	A	440	419	2.75	3.81	0.42	0.59
20	A	334	318	7.66	1.85	0.75	0.86
21	A	115	110	1.22	3.79	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16180.4 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 15407.0 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/6-31+G**

A	B	C
0.93486	0.14221	0.13743

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	0.436	0.314
C2	0.644	-0.382	0.243
C3	1.801	0.092	-0.211
F4	-1.643	-0.228	-0.339
H5	2.700	-0.515	-0.221
H6	1.887	1.109	-0.586
H7	0.565	-1.405	0.607
H8	-0.930	0.583	1.349
H9	-0.472	1.409	-0.169

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4952	2.4873	1.3938	3.4813	2.7339	2.2009	1.0954	1.0943
C2	1.4952		1.3307	2.3651	2.1124	2.1110	1.0883	2.1523	2.1505
C3	2.4873	1.3307		3.4615	1.0848	1.0873	2.1069	3.1837	2.6280
F4	1.3938	2.3651	3.4615		4.3545	3.7824	2.6751	2.0043	2.0194
H5	3.4813	2.1124	1.0848	4.3545		1.8528	2.4574	4.1050	3.7110
H6	2.7339	2.1110	1.0873	3.7824	1.8528		3.0808	3.4578	2.4145
H7	2.2009	1.0883	2.1069	2.6751	2.4574	3.0808		2.5954	3.0977
H8	1.0954	2.1523	3.1837	2.0043	4.1050	3.4578	2.5954		1.7878
H9	1.0943	2.1505	2.6280	2.0194	3.7110	2.4145	3.0977	1.7878

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	123.222	C1	C2	H7	115.949
C2	C1	F4	109.853	C2	C1	H8	111.431
C2	C1	H9	111.357	C2	C3	H5	121.635
C2	C3	H6	121.292	C3	C2	H7	120.819
F4	C1	H8	106.652	F4	C1	H9	107.909
H5	C3	H6	117.073

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	C	-0.017
3	C	-0.316
4	F	-0.314
5	H	0.160
6	H	0.151
7	H	0.169
8	H	0.154
9	H	0.145

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

	x	y	z	Total
	1.645	0.840	0.930	2.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.132	-1.302	-2.118
y	-1.302	-22.628	-1.078
z	-2.118	-1.078	-25.209

Traceless
	x	y	z
x	-2.213	-1.302	-2.118
y	-1.302	3.042	-1.078
z	-2.118	-1.078	-0.829

Polar
3z²-r²	-1.658
x²-y²	-3.504
xy	-1.302
xz	-2.118
yz	-1.078

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

	x	y	z
x	6.969	0.328	-0.725
y	0.328	5.044	-0.328
z	-0.725	-0.328	4.483

<r²> (average value of r²) Å²

<r²>	89.298
(<r²>)^1/2	9.450

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

using model chemistry: M06-2X/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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