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 B3PW91/STO-3G

	hartrees
Energy at 0K	-214.191096
Energy at 298.15K
HF Energy	-214.191096
Nuclear repulsion energy	114.494575

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 B3PW91/STO-3G

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'	3570	3159	0.42	31.35	0.70	0.83
2	A'	3462	3064	1.38	55.65	0.27	0.43
3	A'	3413	3020	18.29	25.42	0.15	0.26
4	A'	3218	2848	11.75	63.90	0.12	0.21
5	A'	1869	1654	1.31	5.97	0.07	0.14
6	A'	1655	1465	1.23	18.90	0.71	0.83
7	A'	1551	1373	1.36	11.12	0.57	0.73
8	A'	1504	1331	20.09	9.20	0.58	0.74
9	A'	1397	1236	1.29	16.55	0.57	0.72
10	A'	1238	1096	10.98	2.18	0.75	0.86
11	A'	1084	959	6.75	4.75	0.74	0.85
12	A'	947	838	1.56	4.47	0.23	0.37
13	A'	609	539	0.68	1.58	0.75	0.85
14	A'	231	205	0.49	0.87	0.53	0.69
15	A"	3302	2922	10.33	49.64	0.75	0.86
16	A"	1321	1170	0.99	8.86	0.75	0.86
17	A"	1109	982	8.79	0.18	0.75	0.86
18	A"	1087	962	0.47	0.49	0.75	0.86
19	A"	1005	889	21.11	0.10	0.75	0.86
20	A"	578	512	5.64	6.01	0.75	0.86
21	A"	133	118	0.79	2.72	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17141.5 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 15170.2 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 B3PW91/STO-3G

A	B	C
0.56301	0.19191	0.14717

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.978	0.000
C2	-0.956	0.235	0.000
C3	-0.539	1.499	0.000
F4	1.351	-0.598	0.000
H5	-1.237	2.343	0.000
H6	0.530	1.740	0.000
H7	-2.026	-0.017	0.000
H8	-0.226	-1.611	0.896
H9	-0.226	-1.611	-0.896

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5444	2.5357	1.4034	3.5445	2.7698	2.2429	1.1203	1.1203
C2	1.5444		1.3317	2.4523	2.1273	2.1155	1.0993	2.1778	2.1778
C3	2.5357	1.3317		2.8231	1.0949	1.0961	2.1234	3.2522	3.2522
F4	1.4034	2.4523	2.8231		3.9174	2.4778	3.4266	2.0778	2.0778
H5	3.5445	2.1273	1.0949	3.9174		1.8670	2.4882	4.1788	4.1788
H6	2.7698	2.1155	1.0961	2.4778	1.8670		3.1016	3.5506	3.5506
H7	2.2429	1.0993	2.1234	3.4266	2.4882	3.1016		2.5664	2.5664
H8	1.1203	2.1778	3.2522	2.0778	4.1788	3.5506	2.5664		1.7928
H9	1.1203	2.1778	3.2522	2.0778	4.1788	3.5506	2.5664	1.7928

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	123.522	C1	C2	H7	115.039
C2	C1	F4	112.505	C2	C1	H8	108.580
C2	C1	H9	108.580	C2	C3	H5	122.183
C2	C3	H6	120.930	C3	C2	H7	121.438
F4	C1	H8	110.334	F4	C1	H9	110.334
H5	C3	H6	116.887

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.042
2	C	-0.090
3	C	-0.172
4	F	-0.100
5	H	0.082
6	H	0.086
7	H	0.081
8	H	0.078
9	H	0.078

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

	x	y	z	Total
	-0.858	-0.378	0.000	0.938
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.108	0.684	0.000
y	0.684	-20.449	0.000
z	0.000	0.000	-22.532

Traceless
	x	y	z
x	-0.617	0.684	0.000
y	0.684	1.871	0.000
z	0.000	0.000	-1.254

Polar
3z²-r²	-2.508
x²-y²	-1.659
xy	0.684
xz	0.000
yz	0.000

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

	x	y	z
x	2.711	0.188	0.000
y	0.188	3.885	0.000
z	0.000	0.000	1.227

<r²> (average value of r²) Å²

<r²>	81.316
(<r²>)^1/2	9.018

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-214.190699
Energy at 298.15K
HF Energy	-214.190699
Nuclear repulsion energy	112.226810

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 B3PW91/STO-3G

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	3562	3153	0.03	33.69	0.71	0.83
2	A	3464	3066	2.10	49.72	0.27	0.42
3	A	3409	3017	15.84	29.70	0.14	0.24
4	A	3334	2951	9.43	33.25	0.75	0.86
5	A	3230	2859	13.13	48.27	0.15	0.27
6	A	1861	1647	0.23	7.66	0.10	0.18
7	A	1650	1460	0.39	12.91	0.75	0.86
8	A	1576	1395	5.97	11.95	0.48	0.65
9	A	1487	1316	18.84	6.36	0.72	0.84
10	A	1403	1241	2.77	14.91	0.57	0.73
11	A	1335	1181	3.76	14.90	0.74	0.85
12	A	1221	1081	0.79	2.68	0.58	0.73
13	A	1197	1060	17.77	3.93	0.55	0.71
14	A	1110	982	9.29	0.41	0.74	0.85
15	A	1021	903	2.81	0.52	0.42	0.59
16	A	1011	895	17.59	0.30	0.33	0.49
17	A	972	860	4.97	2.52	0.23	0.37
18	A	683	605	4.87	4.10	0.60	0.75
19	A	423	374	0.41	2.23	0.51	0.68
20	A	335	297	2.23	3.13	0.75	0.86
21	A	89	79	0.21	3.32	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17186.3 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 15209.9 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 B3PW91/STO-3G

A	B	C
0.88047	0.13660	0.13359

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.636	0.412	0.347
C2	0.682	-0.385	0.266
C3	1.816	0.104	-0.237
F4	-1.670	-0.218	-0.376
H5	2.737	-0.487	-0.276
H6	1.880	1.127	-0.627
H7	0.639	-1.415	0.650
H8	-0.938	0.509	1.421
H9	-0.461	1.443	-0.043

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5426	2.5391	1.4100	3.5466	2.7916	2.2480	1.1198	1.1165
C2	1.5426		1.3335	2.4438	2.1283	2.1263	1.0993	2.1809	2.1787
C3	2.5391	1.3335		3.5032	1.0960	1.0965	2.1163	3.2394	2.6486
F4	1.4100	2.4438	3.5032		4.4167	3.8047	2.7956	2.0723	2.0809
H5	3.5466	2.1283	1.0960	4.4167		1.8612	2.4741	4.1689	3.7435
H6	2.7916	2.1263	1.0965	3.8047	1.8612		3.1035	3.5382	2.4340
H7	2.2480	1.0993	2.1163	2.7956	2.4741	3.1035		2.6039	3.1398
H8	1.1198	2.1809	3.2394	2.0723	4.1689	3.5382	2.6039		1.8014
H9	1.1165	2.1787	2.6486	2.0809	3.7435	2.4340	3.1398	1.8014

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	123.812	C1	C2	H7	115.600
C2	C1	F4	111.646	C2	C1	H8	108.966
C2	C1	H9	108.982	C2	C3	H5	122.021
C2	C3	H6	121.795	C3	C2	H7	120.586
F4	C1	H8	109.465	F4	C1	H9	110.357
H5	C3	H6	116.182

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.045
2	C	-0.088
3	C	-0.165
4	F	-0.101
5	H	0.084
6	H	0.081
7	H	0.082
8	H	0.076
9	H	0.076

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

	x	y	z	Total
	0.666	0.387	0.495	0.915
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.637	-0.545	-1.058
y	-0.545	-20.860	-0.578
z	-1.058	-0.578	-22.257

Traceless
	x	y	z
x	-1.079	-0.545	-1.058
y	-0.545	1.587	-0.578
z	-1.058	-0.578	-0.508

Polar
3z²-r²	-1.016
x²-y²	-1.777
xy	-0.545
xz	-1.058
yz	-0.578

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

	x	y	z
x	3.841	0.243	-0.597
y	0.243	2.396	-0.388
z	-0.597	-0.388	1.672

<r²> (average value of r²) Å²

<r²>	90.239
(<r²>)^1/2	9.499

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

using model chemistry: B3PW91/STO-3G

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: B3PW91/STO-3G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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