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 B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-217.229463
Energy at 298.15K
HF Energy	-217.229463
Nuclear repulsion energy	116.320255

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 B3LYP/aug-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'	3233	3128	4.66	53.40	0.71	0.83
2	A'	3151	3049	3.38	155.44	0.09	0.17
3	A'	3133	3031	10.98	55.45	0.42	0.60
4	A'	3013	2915	33.68	192.21	0.09	0.17
5	A'	1714	1658	6.61	40.13	0.05	0.09
6	A'	1492	1443	4.84	13.02	0.50	0.66
7	A'	1453	1405	4.93	10.84	0.33	0.50
8	A'	1409	1363	10.85	3.06	0.75	0.86
9	A'	1320	1277	0.20	20.86	0.21	0.35
10	A'	1123	1087	47.35	1.39	0.63	0.78
11	A'	1005	972	50.66	4.83	0.66	0.80
12	A'	904	874	2.61	5.84	0.04	0.07
13	A'	609	590	7.56	1.70	0.67	0.80
14	A'	262	253	2.26	1.35	0.42	0.60
15	A"	3043	2944	19.88	88.06	0.75	0.86
16	A"	1262	1221	0.00	3.66	0.75	0.86
17	A"	1046	1012	10.76	1.13	0.75	0.86
18	A"	1020	987	8.30	0.17	0.75	0.86
19	A"	965	933	45.58	2.47	0.75	0.86
20	A"	563	544	11.60	1.22	0.75	0.86
21	A"	174	168	3.10	0.91	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15944.9 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 15426.7 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 B3LYP/aug-cc-pVTZ

A	B	C
0.58211	0.19795	0.15192

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

Geometric Data calculated at B3LYP/aug-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	1.937	1.755	0.000
H6	1.826	-0.090	0.000
H7	-0.491	1.919	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		1.4922	2.5046	1.3922	3.4833	2.7686	2.1743	1.0941	1.0941
C2	1.4922		1.3247	2.3922	2.0974	2.1015	1.0858	2.1423	2.1423
C3	2.5046	1.3247		2.7899	1.0809	1.0809	2.0963	3.2153	3.2153
F4	1.3922	2.3922	2.7899		3.8708	2.4833	3.3534	2.0114	2.0114
H5	3.4833	2.0974	1.0809	3.8708		1.8487	2.4331	4.1178	4.1178
H6	2.7686	2.1015	1.0809	2.4833	1.8487		3.0664	3.5233	3.5233
H7	2.1743	1.0858	2.0963	3.3534	2.4331	3.0664		2.5346	2.5346
H8	1.0941	2.1423	3.2153	2.0114	4.1178	3.5233	2.5346		1.7706
H9	1.0941	2.1423	3.2153	2.0114	4.1178	3.5233	2.5346	1.7706

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	125.415	C1	C2	H7	114.076
C2	C1	F4	112.022	C2	C1	H8	110.919
C2	C1	H9	110.919	C2	C3	H5	121.025
C2	C3	H6	121.420	C3	C2	H7	120.509
F4	C1	H8	107.385	F4	C1	H9	107.385
H5	C3	H6	117.554

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.143
2	C	-0.156
3	C	-0.861
4	F	-0.440
5	H	0.381
6	H	0.157
7	H	0.286
8	H	0.245
9	H	0.245

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

	x	y	z	Total
	-0.921	1.548	0.000	1.801
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.511	-0.281	0.000
y	-0.281	-25.927	0.000
z	0.000	0.000	-25.454

Traceless
	x	y	z
x	4.180	-0.281	0.000
y	-0.281	-2.445	0.000
z	0.000	0.000	-1.735

Polar
3z²-r²	-3.469
x²-y²	4.417
xy	-0.281
xz	0.000
yz	0.000

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

	x	y	z
x	7.577	0.372	0.000
y	0.372	5.799	0.000
z	0.000	0.000	4.799

<r²> (average value of r²) Å²

<r²>	80.864
(<r²>)^1/2	8.992

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-217.229503
Energy at 298.15K
HF Energy	-217.229503
Nuclear repulsion energy	114.119872

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 B3LYP/aug-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	3216	3111	10.20	63.67	0.58	0.74
2	A	3148	3045	5.71	119.80	0.22	0.36
3	A	3132	3030	8.97	79.26	0.09	0.17
4	A	3080	2980	18.19	66.26	0.67	0.80
5	A	3030	2931	30.03	142.29	0.08	0.15
6	A	1710	1654	0.70	42.34	0.07	0.12
7	A	1503	1454	3.81	3.91	0.60	0.75
8	A	1464	1417	14.61	11.24	0.43	0.60
9	A	1386	1341	12.98	3.52	0.24	0.39
10	A	1321	1278	0.06	16.21	0.28	0.44
11	A	1262	1221	4.51	7.47	0.64	0.78
12	A	1180	1142	2.52	0.95	0.60	0.75
13	A	1033	999	11.05	1.04	0.75	0.86
14	A	1013	980	132.38	7.60	0.58	0.74
15	A	987	955	11.33	1.52	0.19	0.32
16	A	975	943	52.50	2.06	0.48	0.65
17	A	931	901	5.23	4.03	0.11	0.20
18	A	660	638	7.38	1.63	0.26	0.41
19	A	435	421	2.38	3.74	0.30	0.46
20	A	334	323	7.81	1.22	0.74	0.85
21	A	115	111	1.04	2.61	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15957.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 15438.5 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 B3LYP/aug-cc-pVTZ

A	B	C
0.92377	0.14195	0.13782

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

Geometric Data calculated at B3LYP/aug-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	-0.229	-0.351
H5	2.693	-0.514	-0.228
H6	1.882	1.095	-0.616
H7	0.580	-1.385	0.638
H8	-0.940	0.559	1.357
H9	-0.480	1.412	-0.137

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4904	2.4853	1.4047	3.4745	2.7395	2.1915	1.0927	1.0907
C2	1.4904		1.3261	2.3744	2.1057	2.1060	1.0847	2.1470	2.1477
C3	2.4853	1.3261		3.4565	1.0815	1.0834	2.0963	3.1938	2.6336
F4	1.4047	2.3744	3.4565		4.3474	3.7746	2.6945	2.0080	2.0224
H5	3.4745	2.1057	1.0815	4.3474		1.8437	2.4442	4.1070	3.7131
H6	2.7395	2.1060	1.0834	3.7746	1.8437		3.0694	3.4848	2.4305
H7	2.1915	1.0847	2.0963	2.6945	2.4442	3.0694		2.5710	3.0903
H8	1.0927	2.1470	3.1938	2.0080	4.1070	3.4848	2.5710		1.7807
H9	1.0907	2.1477	2.6336	2.0224	3.7131	2.4305	3.0903	1.7807

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	123.766	C1	C2	H7	115.745
C2	C1	F4	110.160	C2	C1	H8	111.509
C2	C1	H9	111.693	C2	C3	H5	121.674
C2	C3	H6	121.539	C3	C2	H7	120.480
F4	C1	H8	106.361	F4	C1	H9	107.618
H5	C3	H6	116.786

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.061
2	C	-0.148
3	C	-0.831
4	F	-0.450
5	H	0.364
6	H	0.210
7	H	0.329
8	H	0.226
9	H	0.240

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

	x	y	z	Total
	1.590	0.772	0.889	1.979
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.195	-1.241	-2.070
y	-1.241	-22.883	-1.040
z	-2.070	-1.040	-25.072

Traceless
	x	y	z
x	-2.217	-1.241	-2.070
y	-1.241	2.751	-1.040
z	-2.070	-1.040	-0.533

Polar
3z²-r²	-1.066
x²-y²	-3.312
xy	-1.241
xz	-2.070
yz	-1.040

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

	x	y	z
x	7.617	0.229	-0.619
y	0.229	5.559	-0.216
z	-0.619	-0.216	5.144

<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: B3LYP/aug-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: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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