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/6-31G

	hartrees
Energy at 0K	-216.988772
Energy at 298.15K
HF Energy	-216.988772
Nuclear repulsion energy	115.945752

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/6-31G

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'	3308	3308	5.74	51.16	0.71	0.83
2	A'	3221	3221	5.81	149.45	0.13	0.23
3	A'	3205	3205	4.71	28.12	0.74	0.85
4	A'	3090	3090	28.44	154.43	0.12	0.21
5	A'	1773	1773	1.93	13.47	0.13	0.23
6	A'	1551	1551	2.35	23.00	0.64	0.78
7	A'	1485	1485	6.73	10.85	0.51	0.67
8	A'	1437	1437	7.72	11.37	0.65	0.78
9	A'	1350	1350	0.08	17.62	0.41	0.59
10	A'	1149	1149	24.46	2.80	0.74	0.85
11	A'	1031	1031	36.66	5.86	0.75	0.86
12	A'	941	941	3.20	5.79	0.16	0.27
13	A'	610	610	4.86	1.94	0.74	0.85
14	A'	279	279	4.77	0.97	0.54	0.71
15	A"	3136	3136	29.55	94.22	0.75	0.86
16	A"	1257	1257	0.00	13.97	0.75	0.86
17	A"	1082	1082	4.36	1.31	0.75	0.86
18	A"	1049	1049	21.62	0.02	0.75	0.86
19	A"	1025	1025	57.99	0.33	0.75	0.86
20	A"	589	589	13.05	13.77	0.75	0.86
21	A"	170	170	4.62	6.39	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16367.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16367.9 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 M06-2X/6-31G

A	B	C
0.55457	0.20375	0.15333

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.960	-0.179	0.000
C2	0.000	0.968	0.000
C3	1.322	0.817	0.000
F4	-0.253	-1.417	0.000
H5	1.990	1.670	0.000
H6	1.768	-0.170	0.000
H7	-0.459	1.954	0.000
H8	-1.598	-0.167	0.889
H9	-1.598	-0.167	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4959	2.4903	1.4257	3.4818	2.7281	2.1912	1.0944	1.0944
C2	1.4959		1.3305	2.3982	2.1102	2.1024	1.0874	2.1521	2.1521
C3	2.4903	1.3305		2.7336	1.0831	1.0835	2.1123	3.2072	3.2072
F4	1.4257	2.3982	2.7336		3.8157	2.3743	3.3771	2.0407	2.0407
H5	3.4818	2.1102	1.0831	3.8157		1.8535	2.4649	4.1277	4.1277
H6	2.7281	2.1024	1.0835	2.3743	1.8535		3.0770	3.4815	3.4815
H7	2.1912	1.0874	2.1123	3.3771	2.4649	3.0770		2.5661	2.5661
H8	1.0944	2.1521	3.2072	2.0407	4.1277	3.4815	2.5661		1.7783
H9	1.0944	2.1521	3.2072	2.0407	4.1277	3.4815	2.5661	1.7783

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	123.442	C1	C2	H7	115.121
C2	C1	F4	110.317	C2	C1	H8	111.426
C2	C1	H9	111.426	C2	C3	H5	121.586
C2	C3	H6	120.789	C3	C2	H7	121.437
F4	C1	H8	107.416	F4	C1	H9	107.416
H5	C3	H6	117.625

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.010
2	C	-0.161
3	C	-0.308
4	F	-0.369
5	H	0.151
6	H	0.176
7	H	0.161
8	H	0.170
9	H	0.170

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

	x	y	z	Total
	-1.028	1.845	0.000	2.112
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.446	-0.282	0.000
y	-0.282	-25.677	0.000
z	0.000	0.000	-24.900

Traceless
	x	y	z
x	4.842	-0.282	0.000
y	-0.282	-3.003	0.000
z	0.000	0.000	-1.839

Polar
3z²-r²	-3.677
x²-y²	5.230
xy	-0.282
xz	0.000
yz	0.000

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

	x	y	z
x	6.311	0.098	0.000
y	0.098	4.377	0.000
z	0.000	0.000	2.606

<r²> (average value of r²) Å²

<r²>	79.949
(<r²>)^1/2	8.941

Conformer 2 (C1 gauche)

Jump to S1C1

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

	hartrees
Energy at 0K	-216.987197
Energy at 298.15K
HF Energy	-216.987197
Nuclear repulsion energy	113.286071

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/6-31G

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	3291	3291	12.91	61.71	0.56	0.72
2	A	3224	3224	4.80	99.56	0.26	0.42
3	A	3197	3197	5.24	64.75	0.12	0.21
4	A	3156	3156	24.69	69.05	0.74	0.85
5	A	3098	3098	27.80	120.38	0.11	0.20
6	A	1770	1770	0.36	15.41	0.14	0.24
7	A	1554	1554	2.54	11.91	0.69	0.82
8	A	1504	1504	15.19	12.94	0.54	0.70
9	A	1419	1419	12.56	6.36	0.75	0.86
10	A	1349	1349	0.04	14.36	0.47	0.64
11	A	1273	1273	3.37	18.87	0.73	0.84
12	A	1202	1202	1.34	3.58	0.69	0.82
13	A	1076	1076	5.77	1.36	0.73	0.84
14	A	1068	1068	77.93	7.60	0.56	0.72
15	A	1028	1028	62.13	0.21	0.73	0.84
16	A	1011	1011	22.36	1.35	0.14	0.24
17	A	952	952	6.80	3.79	0.18	0.31
18	A	666	666	9.20	8.53	0.69	0.82
19	A	448	448	2.73	5.05	0.50	0.66
20	A	323	323	8.39	4.80	0.75	0.86
21	A	106	106	1.75	7.15	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16358.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16358.0 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/6-31G

A	B	C
0.94298	0.13968	0.13410

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.589	0.467	0.286
C2	0.645	-0.372	0.243
C3	1.819	0.070	-0.206
F4	-1.676	-0.247	-0.314
H5	2.707	-0.551	-0.194
H6	1.935	1.075	-0.603
H7	0.537	-1.382	0.628
H8	-0.892	0.686	1.314
H9	-0.457	1.404	-0.261

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4929	2.4895	1.4324	3.4826	2.7436	2.1919	1.0937	1.0926
C2	1.4929		1.3321	2.3899	2.1150	2.1143	1.0866	2.1520	2.1497
C3	2.4895	1.3321		3.5106	1.0835	1.0863	2.1091	3.1688	2.6385
F4	1.4324	2.3899	3.5106		4.3944	3.8556	2.6588	2.0335	2.0526
H5	3.4826	2.1150	1.0835	4.3944		1.8455	2.4648	4.0938	3.7194
H6	2.7436	2.1143	1.0863	3.8556	1.8455		3.0830	3.4374	2.4383
H7	2.1919	1.0866	2.1091	2.6588	2.4648	3.0830		2.6063	3.0885
H8	1.0937	2.1520	3.1688	2.0335	4.0938	3.4374	2.6063		1.7845
H9	1.0926	2.1497	2.6385	2.0526	3.7194	2.4383	3.0885	1.7845

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	123.481	C1	C2	H7	115.461
C2	C1	F4	109.543	C2	C1	H8	111.675
C2	C1	H9	111.558	C2	C3	H5	121.881
C2	C3	H6	121.579	C3	C2	H7	121.045
F4	C1	H8	106.445	F4	C1	H9	108.010
H5	C3	H6	116.540

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.008
2	C	-0.115
3	C	-0.323
4	F	-0.373
5	H	0.161
6	H	0.152
7	H	0.176
8	H	0.168
9	H	0.161

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

	x	y	z	Total
	1.882	0.986	0.970	2.336
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.110	-1.428	-1.952
y	-1.428	-22.145	-0.957
z	-1.952	-0.957	-24.473

Traceless
	x	y	z
x	-2.801	-1.428	-1.952
y	-1.428	3.146	-0.957
z	-1.952	-0.957	-0.346

Polar
3z²-r²	-0.691
x²-y²	-3.965
xy	-1.428
xz	-1.952
yz	-0.957

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

	x	y	z
x	6.094	0.237	-0.868
y	0.237	4.227	-0.594
z	-0.868	-0.594	3.051

<r²> (average value of r²) Å²

<r²>	90.309
(<r²>)^1/2	9.503

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

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

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/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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