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 B97D3/6-31G**

	hartrees
Energy at 0K	-217.011519
Energy at 298.15K
HF Energy	-217.011519
Nuclear repulsion energy	115.785736

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 B97D3/6-31G**

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'	3211	3211	11.01	55.81	0.73	0.84
2	A'	3122	3122	6.37	141.81	0.11	0.20
3	A'	3101	3101	17.96	51.91	0.49	0.66
4	A'	2943	2943	55.46	175.80	0.11	0.20
5	A'	1692	1692	4.34	14.88	0.14	0.24
6	A'	1481	1481	3.16	19.89	0.59	0.74
7	A'	1422	1422	4.34	15.18	0.47	0.64
8	A'	1395	1395	18.11	15.31	0.66	0.79
9	A'	1293	1293	0.35	18.43	0.40	0.57
10	A'	1111	1111	44.23	1.76	0.73	0.85
11	A'	995	995	37.01	5.43	0.74	0.85
12	A'	893	893	1.38	3.55	0.15	0.26
13	A'	596	596	4.48	1.66	0.72	0.84
14	A'	263	263	2.07	1.02	0.52	0.69
15	A"	2975	2975	52.58	110.81	0.75	0.86
16	A"	1236	1236	0.00	11.93	0.75	0.86
17	A"	1023	1023	6.79	0.39	0.75	0.86
18	A"	1001	1001	13.43	0.02	0.75	0.86
19	A"	907	907	34.51	0.25	0.75	0.86
20	A"	543	543	7.83	11.99	0.75	0.86
21	A"	172	172	2.56	5.84	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15686.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15686.5 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 B97D3/6-31G**

A	B	C
0.57150	0.19777	0.15113

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

Geometric Data calculated at B97D3/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.208	0.000
C2	0.000	0.959	0.000
C3	1.334	0.853	0.000
F4	-0.270	-1.426	0.000
H5	1.972	1.735	0.000
H6	1.817	-0.122	0.000
H7	-0.485	1.939	0.000
H8	-1.600	-0.172	0.890
H9	-1.600	-0.172	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5013	2.5137	1.3928	3.5050	2.7637	2.1952	1.1050	1.1050
C2	1.5013		1.3377	2.3998	2.1192	2.1141	1.0938	2.1518	2.1518
C3	2.5137	1.3377		2.7869	1.0889	1.0885	2.1182	3.2323	3.2323
F4	1.3928	2.3998	2.7869		3.8757	2.4611	3.3716	2.0323	2.0323
H5	3.5050	2.1192	1.0889	3.8757		1.8639	2.4655	4.1458	4.1458
H6	2.7637	2.1141	1.0885	2.4611	1.8639		3.0900	3.5311	3.5311
H7	2.1952	1.0938	2.1182	3.3716	2.4655	3.0900		2.5478	2.5478
H8	1.1050	2.1518	3.2323	2.0323	4.1458	3.5311	2.5478		1.7793
H9	1.1050	2.1518	3.2323	2.0323	4.1458	3.5311	2.5478	1.7793

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	124.508	C1	C2	H7	114.628
C2	C1	F4	111.981	C2	C1	H8	110.379
C2	C1	H9	110.379	C2	C3	H5	121.364
C2	C3	H6	120.892	C3	C2	H7	120.864
F4	C1	H8	108.354	F4	C1	H9	108.354
H5	C3	H6	117.744

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.099
2	C	-0.101
3	C	-0.239
4	F	-0.302
5	H	0.107
6	H	0.121
7	H	0.098
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
	-0.817	1.305	0.000	1.540
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.929	-0.358	0.000
y	-0.358	-24.549	0.000
z	0.000	0.000	-24.597

Traceless
	x	y	z
x	3.644	-0.358	0.000
y	-0.358	-1.786	0.000
z	0.000	0.000	-1.859

Polar
3z²-r²	-3.717
x²-y²	3.620
xy	-0.358
xz	0.000
yz	0.000

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

	x	y	z
x	6.791	0.326	0.000
y	0.326	4.793	0.000
z	0.000	0.000	2.992

<r²> (average value of r²) Å²

<r²>	80.690
(<r²>)^1/2	8.983

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B97D3/6-31G**

	hartrees
Energy at 0K	-217.010587
Energy at 298.15K
HF Energy	-217.010587
Nuclear repulsion energy	113.422725

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 B97D3/6-31G**

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	3188	3188	20.16	67.77	0.60	0.75
2	A	3116	3116	9.97	124.55	0.24	0.39
3	A	3098	3098	15.17	62.12	0.12	0.21
4	A	3014	3014	42.33	70.36	0.69	0.81
5	A	2959	2959	52.64	132.39	0.13	0.23
6	A	1689	1689	0.43	15.25	0.14	0.25
7	A	1486	1486	0.44	11.60	0.64	0.78
8	A	1443	1443	15.60	13.43	0.52	0.68
9	A	1376	1376	20.23	6.40	0.68	0.81
10	A	1294	1294	0.17	14.53	0.48	0.65
11	A	1240	1240	3.85	16.35	0.72	0.84
12	A	1161	1161	1.67	1.98	0.73	0.84
13	A	1025	1025	85.32	5.26	0.49	0.66
14	A	1007	1007	47.27	1.66	0.65	0.79
15	A	970	970	3.55	0.88	0.21	0.34
16	A	922	922	36.67	0.54	0.27	0.42
17	A	913	913	2.10	2.57	0.21	0.35
18	A	635	635	5.83	6.86	0.68	0.81
19	A	430	430	2.15	4.69	0.51	0.68
20	A	319	319	6.14	4.67	0.75	0.86
21	A	113	113	0.82	6.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15698.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15698.6 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 B97D3/6-31G**

A	B	C
0.93866	0.13973	0.13486

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

Geometric Data calculated at B97D3/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	0.441	0.304
C2	0.646	-0.379	0.240
C3	1.819	0.085	-0.210
F4	-1.663	-0.232	-0.332
H5	2.720	-0.528	-0.205
H6	1.920	1.102	-0.594
H7	0.561	-1.401	0.617
H8	-0.910	0.612	1.351
H9	-0.466	1.419	-0.182

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4993	2.5053	1.4039	3.5024	2.7623	2.2035	1.1038	1.1014
C2	1.4993		1.3388	2.3841	2.1258	2.1238	1.0928	2.1536	2.1558
C3	2.5053	1.3388		3.4985	1.0896	1.0916	2.1153	3.1876	2.6456
F4	1.4039	2.3841	3.4985		4.3948	3.8322	2.6861	2.0280	2.0448
H5	3.5024	2.1258	1.0896	4.3948		1.8566	2.4695	4.1104	3.7334
H6	2.7623	2.1238	1.0916	3.8322	1.8566		3.0948	3.4688	2.4417
H7	2.2035	1.0928	2.1153	2.6861	2.4695	3.0948		2.5991	3.1058
H8	1.1038	2.1536	3.1876	2.0280	4.1104	3.4688	2.5991		1.7887
H9	1.1014	2.1558	2.6456	2.0448	3.7334	2.4417	3.1058	1.7887

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	123.859	C1	C2	H7	115.557
C2	C1	F4	110.368	C2	C1	H8	110.741
C2	C1	H9	111.061	C2	C3	H5	121.844
C2	C3	H6	121.482	C3	C2	H7	120.564
F4	C1	H8	107.335	F4	C1	H9	108.815
H5	C3	H6	116.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.090
2	C	-0.068
3	C	-0.246
4	F	-0.311
5	H	0.115
6	H	0.108
7	H	0.110
8	H	0.104
9	H	0.099

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

	x	y	z	Total
	1.351	0.652	0.764	1.684
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.941	-0.953	-1.516
y	-0.953	-22.086	-0.827
z	-1.516	-0.827	-24.180

Traceless
	x	y	z
x	-1.808	-0.953	-1.516
y	-0.953	2.475	-0.827
z	-1.516	-0.827	-0.667

Polar
3z²-r²	-1.333
x²-y²	-2.856
xy	-0.953
xz	-1.516
yz	-0.827

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

	x	y	z
x	6.581	0.131	-0.894
y	0.131	4.610	-0.566
z	-0.894	-0.566	3.421

<r²> (average value of r²) Å²

<r²>	89.921
(<r²>)^1/2	9.483

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

using model chemistry: B97D3/6-31G**

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: B97D3/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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