CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	2	yes	C1 gauche	¹A

Conformer 1 (CS cis)

Jump to S1C2

Energy calculated at B3LYPultrafine/daug-cc-pVTZ

	hartrees
Energy at 0K	-217.229724
Energy at 298.15K
HF Energy	-217.229724
Nuclear repulsion energy	116.319388

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 B3LYPultrafine/daug-cc-pVTZ

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'	3232	3232	4.65	53.37	0.71	0.83
2	A'	3150	3150	3.37	155.18	0.09	0.17
3	A'	3133	3133	10.99	55.45	0.42	0.59
4	A'	3012	3012	33.83	192.60	0.09	0.16
5	A'	1713	1713	6.63	40.40	0.04	0.09
6	A'	1492	1492	4.82	13.03	0.49	0.66
7	A'	1452	1452	4.93	10.89	0.32	0.49
8	A'	1409	1409	10.87	3.03	0.75	0.86
9	A'	1320	1320	0.20	20.96	0.21	0.35
10	A'	1123	1123	47.40	1.41	0.62	0.77
11	A'	1005	1005	50.70	4.76	0.66	0.80
12	A'	904	904	2.56	5.86	0.03	0.07
13	A'	609	609	7.53	1.68	0.67	0.80
14	A'	261	261	2.26	1.35	0.42	0.59
15	A"	3042	3042	20.03	88.10	0.75	0.86
16	A"	1262	1262	0.00	3.67	0.75	0.86
17	A"	1046	1046	10.90	1.12	0.75	0.86
18	A"	1020	1020	8.33	0.16	0.75	0.86
19	A"	965	965	45.16	2.45	0.75	0.86
20	A"	562	562	11.52	1.21	0.75	0.86
21	A"	174	174	3.11	0.92	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15942.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15942.8 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 B3LYPultrafine/daug-cc-pVTZ

A	B	C
0.58223	0.19791	0.15191

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

Geometric Data calculated at B3LYPultrafine/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.940	-0.209	0.000
C2	0.000	0.950	0.000
C3	1.322	0.866	0.000
F4	-0.267	-1.427	0.000
H5	1.936	1.756	0.000
H6	1.827	-0.090	0.000
H7	-0.491	1.918	0.000
H8	-1.583	-0.191	0.885
H9	-1.583	-0.191	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4923	2.5047	1.3920	3.4834	2.7691	2.1743	1.0941	1.0941
C2	1.4923		1.3247	2.3923	2.0973	2.1017	1.0858	2.1422	2.1422
C3	2.5047	1.3247		2.7903	1.0809	1.0809	2.0963	3.2153	3.2153
F4	1.3920	2.3923	2.7903		3.8711	2.4841	3.3534	2.0113	2.0113
H5	3.4834	2.0973	1.0809	3.8711		1.8486	2.4329	4.1177	4.1177
H6	2.7691	2.1017	1.0809	2.4841	1.8486		3.0665	3.5237	3.5237
H7	2.1743	1.0858	2.0963	3.3534	2.4329	3.0665		2.5344	2.5344
H8	1.0941	2.1422	3.2153	2.0113	4.1177	3.5237	2.5344		1.7705
H9	1.0941	2.1422	3.2153	2.0113	4.1177	3.5237	2.5344	1.7705

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	125.423	C1	C2	H7	114.071
C2	C1	F4	112.032	C2	C1	H8	110.907
C2	C1	H9	110.907	C2	C3	H5	121.017
C2	C3	H6	121.435	C3	C2	H7	120.506
F4	C1	H8	107.394	F4	C1	H9	107.394
H5	C3	H6	117.548

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.635
2	C	-0.205
3	C	-1.477
4	F	-0.935
5	H	0.399
6	H	0.459
7	H	0.400
8	H	0.361
9	H	0.361

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

	x	y	z	Total
	-0.919	1.545	0.000	1.798
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.511	-0.285	0.000
y	-0.285	-25.925	0.000
z	0.000	0.000	-25.449

Traceless
	x	y	z
x	4.176	-0.285	0.000
y	-0.285	-2.445	0.000
z	0.000	0.000	-1.732

Polar
3z²-r²	-3.463
x²-y²	4.414
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	7.581	0.376	0.000
y	0.376	5.815	0.000
z	0.000	0.000	4.814

<r²> (average value of r²) Å²

<r²>	80.869
(<r²>)^1/2	8.993

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/daug-cc-pVTZ

	hartrees
Energy at 0K	-217.229760
Energy at 298.15K
HF Energy	-217.229760
Nuclear repulsion energy	114.121177

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 B3LYPultrafine/daug-cc-pVTZ

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	3215	3215	10.12	63.58	0.58	0.74
2	A	3147	3147	5.79	119.23	0.22	0.36
3	A	3131	3131	8.96	79.57	0.09	0.17
4	A	3080	3080	18.28	66.21	0.67	0.80
5	A	3029	3029	30.16	142.60	0.08	0.15
6	A	1710	1710	0.71	42.54	0.06	0.12
7	A	1503	1503	3.77	3.90	0.60	0.75
8	A	1464	1464	14.64	11.19	0.43	0.60
9	A	1386	1386	13.00	3.58	0.24	0.38
10	A	1321	1321	0.06	16.23	0.28	0.44
11	A	1262	1262	4.51	7.46	0.64	0.78
12	A	1180	1180	2.51	0.95	0.60	0.75
13	A	1033	1033	11.20	1.05	0.75	0.86
14	A	1013	1013	132.65	7.53	0.58	0.73
15	A	987	987	11.14	1.53	0.19	0.32
16	A	975	975	52.12	2.01	0.48	0.65
17	A	931	931	5.22	4.03	0.11	0.19
18	A	659	659	7.32	1.64	0.25	0.40
19	A	435	435	2.36	3.76	0.30	0.46
20	A	334	334	7.80	1.22	0.74	0.85
21	A	115	115	1.04	2.58	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15954.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15954.8 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 B3LYPultrafine/daug-cc-pVTZ

A	B	C
0.92401	0.14195	0.13782

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

Geometric Data calculated at B3LYPultrafine/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.432	0.325
C2	0.649	-0.373	0.254
C3	1.797	0.090	-0.221
F4	-1.643	-0.228	-0.351
H5	2.693	-0.514	-0.228
H6	1.882	1.095	-0.616
H7	0.581	-1.386	0.638
H8	-0.940	0.559	1.357
H9	-0.479	1.412	-0.137

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4905	2.4853	1.4046	3.4745	2.7396	2.1916	1.0927	1.0907
C2	1.4905		1.3260	2.3745	2.1056	2.1060	1.0848	2.1469	2.1476
C3	2.4853	1.3260		3.4567	1.0815	1.0834	2.0963	3.1935	2.6334
F4	1.4046	2.3745	3.4567		4.3475	3.7749	2.6945	2.0079	2.0224
H5	3.4745	2.1056	1.0815	4.3475		1.8437	2.4441	4.1067	3.7129
H6	2.7396	2.1060	1.0834	3.7749	1.8437		3.0694	3.4845	2.4304
H7	2.1916	1.0848	2.0963	2.6945	2.4441	3.0694		2.5711	3.0903
H8	1.0927	2.1469	3.1935	2.0079	4.1067	3.4845	2.5711		1.7806
H9	1.0907	2.1476	2.6334	2.0224	3.7129	2.4304	3.0903	1.7806

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	123.762	C1	C2	H7	115.748
C2	C1	F4	110.170	C2	C1	H8	111.500
C2	C1	H9	111.683	C2	C3	H5	121.668
C2	C3	H6	121.547	C3	C2	H7	120.482
F4	C1	H8	106.369	F4	C1	H9	107.624
H5	C3	H6	116.783

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.556
2	C	-0.108
3	C	-1.649
4	F	-0.748
5	H	0.361
6	H	0.521
7	H	0.384
8	H	0.343
9	H	0.340

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

	x	y	z	Total
	1.587	0.771	0.888	1.976
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.187	-1.235	-2.063
y	-1.235	-22.885	-1.035
z	-2.063	-1.035	-25.068

Traceless
	x	y	z
x	-2.210	-1.235	-2.063
y	-1.235	2.742	-1.035
z	-2.063	-1.035	-0.532

Polar
3z²-r²	-1.064
x²-y²	-3.302
xy	-1.235
xz	-2.063
yz	-1.035

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

	x	y	z
x	7.623	0.224	-0.620
y	0.224	5.575	-0.218
z	-0.620	-0.218	5.155

<r²> (average value of r²) Å²

<r²>	89.338
(<r²>)^1/2	9.452

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

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: B3LYPultrafine/daug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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