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 PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-216.875046
Energy at 298.15K
HF Energy	-216.875046
Nuclear repulsion energy	115.858774

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 PBEPBEultrafine/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'	3199	3155	6.48	54.92	0.71	0.83
2	A'	3109	3066	3.74	141.99	0.11	0.21
3	A'	3090	3048	11.89	45.47	0.52	0.69
4	A'	2930	2890	45.08	173.81	0.11	0.20
5	A'	1685	1662	4.60	15.87	0.14	0.25
6	A'	1459	1439	4.14	19.49	0.59	0.75
7	A'	1400	1380	6.12	17.23	0.49	0.65
8	A'	1372	1353	13.99	14.34	0.67	0.81
9	A'	1274	1257	0.28	17.84	0.40	0.57
10	A'	1111	1096	47.56	1.97	0.74	0.85
11	A'	986	972	29.48	5.51	0.74	0.85
12	A'	898	886	0.79	3.28	0.16	0.27
13	A'	591	583	3.51	1.56	0.72	0.84
14	A'	260	256	2.03	0.96	0.51	0.67
15	A"	2962	2922	41.50	108.61	0.75	0.86
16	A"	1218	1201	0.02	12.02	0.75	0.86
17	A"	1010	996	5.46	0.39	0.75	0.86
18	A"	992	979	14.18	0.02	0.75	0.86
19	A"	899	887	35.64	0.16	0.75	0.86
20	A"	541	534	8.57	11.96	0.75	0.86
21	A"	180	178	2.40	5.73	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15582.6 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15369.2 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 PBEPBEultrafine/6-31G**

A	B	C
0.56732	0.19975	0.15201

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

Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.947	-0.202	0.000
C2	0.000	0.960	0.000
C3	1.334	0.839	0.000
F4	-0.269	-1.418	0.000
H5	1.987	1.715	0.000
H6	1.802	-0.148	0.000
H7	-0.478	1.948	0.000
H8	-1.605	-0.166	0.892
H9	-1.605	-0.166	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4996	2.5073	1.3919	3.5049	2.7498	2.2014	1.1095	1.1095
C2	1.4996		1.3394	2.3938	2.1257	2.1161	1.0978	2.1542	2.1542
C3	2.5073	1.3394		2.7685	1.0926	1.0928	2.1248	3.2317	3.2317
F4	1.3919	2.3938	2.7685		3.8609	2.4298	3.3732	2.0373	2.0373
H5	3.5049	2.1257	1.0926	3.8609		1.8721	2.4767	4.1519	4.1519
H6	2.7498	2.1161	1.0928	2.4298	1.8721		3.0981	3.5226	3.5226
H7	2.2014	1.0978	2.1248	3.3732	2.4767	3.0981		2.5564	2.5564
H8	1.1095	2.1542	3.2317	2.0373	4.1519	3.5226	2.5564		1.7845
H9	1.1095	2.1542	3.2317	2.0373	4.1519	3.5226	2.5564	1.7845

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	123.954	C1	C2	H7	115.017
C2	C1	F4	111.709	C2	C1	H8	110.421
C2	C1	H9	110.421	C2	C3	H5	121.533
C2	C3	H6	120.587	C3	C2	H7	121.029
F4	C1	H8	108.541	F4	C1	H9	108.541
H5	C3	H6	117.880

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.056
2	C	-0.101
3	C	-0.251
4	F	-0.279
5	H	0.113
6	H	0.125
7	H	0.104
8	H	0.118
9	H	0.118

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

	x	y	z	Total
	-0.821	1.237	0.000	1.484
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.046	-0.359	0.000
y	-0.359	-24.460	0.000
z	0.000	0.000	-24.735

Traceless
	x	y	z
x	3.551	-0.359	0.000
y	-0.359	-1.569	0.000
z	0.000	0.000	-1.982

Polar
3z²-r²	-3.964
x²-y²	3.414
xy	-0.359
xz	0.000
yz	0.000

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

	x	y	z
x	6.814	0.322	0.000
y	0.322	4.820	0.000
z	0.000	0.000	3.007

<r²> (average value of r²) Å²

<r²>	80.422
(<r²>)^1/2	8.968

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-216.873516
Energy at 298.15K
HF Energy	-216.873516
Nuclear repulsion energy	113.351036

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 PBEPBEultrafine/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	3177	3133	13.11	66.22	0.60	0.75
2	A	3101	3058	6.60	126.54	0.23	0.38
3	A	3085	3043	10.47	55.83	0.12	0.21
4	A	2996	2955	35.72	69.41	0.69	0.82
5	A	2942	2901	43.17	131.48	0.13	0.22
6	A	1683	1659	0.52	15.88	0.15	0.25
7	A	1463	1443	0.77	11.98	0.65	0.79
8	A	1422	1402	16.84	13.41	0.52	0.68
9	A	1354	1336	17.32	6.95	0.70	0.83
10	A	1275	1258	0.16	14.20	0.50	0.66
11	A	1223	1206	3.47	15.68	0.73	0.84
12	A	1150	1134	1.43	1.97	0.72	0.84
13	A	1038	1024	94.15	5.92	0.49	0.66
14	A	999	985	29.74	0.90	0.71	0.83
15	A	963	950	3.10	1.08	0.19	0.32
16	A	915	902	37.14	0.46	0.27	0.43
17	A	903	891	2.10	2.30	0.23	0.37
18	A	632	623	6.19	6.90	0.69	0.82
19	A	425	420	2.23	4.82	0.53	0.69
20	A	309	305	5.63	4.41	0.75	0.86
21	A	114	113	0.75	6.39	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15583.6 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15370.1 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 PBEPBEultrafine/6-31G**

A	B	C
0.94410	0.13958	0.13445

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

Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.608	0.443	0.296
C2	0.644	-0.378	0.236
C3	1.822	0.083	-0.206
F4	-1.666	-0.234	-0.326
H5	2.724	-0.536	-0.197
H6	1.931	1.104	-0.588
H7	0.552	-1.405	0.610
H8	-0.903	0.629	1.349
H9	-0.464	1.422	-0.199

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4980	2.5076	1.4017	3.5076	2.7678	2.2046	1.1086	1.1063
C2	1.4980		1.3406	2.3810	2.1309	2.1286	1.0972	2.1548	2.1575
C3	2.5076	1.3406		3.5045	1.0935	1.0957	2.1201	3.1847	2.6495
F4	1.4017	2.3810	3.5045		4.4020	3.8458	2.6769	2.0321	2.0499
H5	3.5076	2.1309	1.0935	4.4020		1.8632	2.4752	4.1110	3.7410
H6	2.7678	2.1286	1.0957	3.8458	1.8632		3.1036	3.4648	2.4463
H7	2.2046	1.0972	2.1201	2.6769	2.4752	3.1036		2.6073	3.1111
H8	1.1086	2.1548	3.1847	2.0321	4.1110	3.4648	2.6073		1.7939
H9	1.1063	2.1575	2.6495	2.0499	3.7410	2.4463	3.1111	1.7939

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	124.020	C1	C2	H7	115.446
C2	C1	F4	110.349	C2	C1	H8	110.628
C2	C1	H9	110.984	C2	C3	H5	121.873
C2	C3	H6	121.460	C3	C2	H7	120.513
F4	C1	H8	107.527	F4	C1	H9	109.076
H5	C3	H6	116.666

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.047
2	C	-0.069
3	C	-0.258
4	F	-0.288
5	H	0.121
6	H	0.113
7	H	0.115
8	H	0.113
9	H	0.106

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

	x	y	z	Total
	1.282	0.625	0.726	1.600
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.883	-0.923	-1.450
y	-0.923	-22.161	-0.828
z	-1.450	-0.828	-24.311

Traceless
	x	y	z
x	-1.647	-0.923	-1.450
y	-0.923	2.436	-0.828
z	-1.450	-0.828	-0.789

Polar
3z²-r²	-1.579
x²-y²	-2.722
xy	-0.923
xz	-1.450
yz	-0.828

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

	x	y	z
x	6.611	0.114	-0.879
y	0.114	4.644	-0.557
z	-0.879	-0.557	3.424

<r²> (average value of r²) Å²

<r²>	90.090
(<r²>)^1/2	9.492

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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