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/cc-pVDZ

	hartrees
Energy at 0K	-216.883267
Energy at 298.15K
HF Energy	-216.883267
Nuclear repulsion energy	115.614412

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/cc-pVDZ

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'	3191	3172	4.67	63.35	0.71	0.83
2	A'	3094	3076	3.73	177.79	0.13	0.22
3	A'	3079	3061	10.25	35.62	0.68	0.81
4	A'	2923	2906	42.48	203.46	0.11	0.19
5	A'	1676	1666	5.37	20.53	0.15	0.26
6	A'	1410	1402	5.38	18.40	0.55	0.71
7	A'	1372	1364	7.49	17.97	0.54	0.70
8	A'	1346	1339	10.45	8.38	0.74	0.85
9	A'	1258	1251	0.12	18.00	0.37	0.54
10	A'	1099	1093	50.85	2.11	0.75	0.85
11	A'	973	968	31.76	5.68	0.69	0.82
12	A'	899	894	1.83	2.86	0.14	0.25
13	A'	590	587	4.08	1.66	0.72	0.84
14	A'	259	258	1.93	1.17	0.49	0.66
15	A"	2956	2939	35.61	122.31	0.75	0.86
16	A"	1203	1196	0.00	9.43	0.75	0.86
17	A"	990	984	7.27	0.84	0.75	0.86
18	A"	983	977	9.94	0.01	0.75	0.86
19	A"	900	894	30.78	0.34	0.75	0.86
20	A"	539	536	9.21	9.71	0.75	0.86
21	A"	188	187	2.21	5.39	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15463.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15374.0 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/cc-pVDZ

A	B	C
0.56594	0.19885	0.15144

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.201	0.000
C2	0.000	0.961	0.000
C3	1.336	0.841	0.000
F4	-0.272	-1.422	0.000
H5	1.991	1.724	0.000
H6	1.806	-0.154	0.000
H7	-0.482	1.955	0.000
H8	-1.608	-0.166	0.897
H9	-1.608	-0.166	-0.897

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4982	2.5084	1.3941	3.5111	2.7516	2.2051	1.1160	1.1160
C2	1.4982		1.3419	2.3983	2.1321	2.1222	1.1043	2.1590	2.1590
C3	2.5084	1.3419		2.7759	1.0993	1.0997	2.1324	3.2386	3.2386
F4	1.3941	2.3983	2.7759		3.8750	2.4341	3.3830	2.0414	2.0414
H5	3.5111	2.1321	1.0993	3.8750		1.8867	2.4837	4.1630	4.1630
H6	2.7516	2.1222	1.0997	2.4341	1.8867		3.1111	3.5298	3.5298
H7	2.2051	1.1043	2.1324	3.3830	2.4837	3.1111		2.5634	2.5634
H8	1.1160	2.1590	3.2386	2.0414	4.1630	3.5298	2.5634		1.7946
H9	1.1160	2.1590	3.2386	2.0414	4.1630	3.5298	2.5634	1.7946

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	123.981	C1	C2	H7	115.001
C2	C1	F4	111.984	C2	C1	H8	110.506
C2	C1	H9	110.506	C2	C3	H5	121.401
C2	C3	H6	120.413	C3	C2	H7	121.018
F4	C1	H8	108.323	F4	C1	H9	108.323
H5	C3	H6	118.186

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.225
2	C	-0.167
3	C	0.008
4	F	-0.206
5	H	0.029
6	H	0.028
7	H	0.004
8	H	0.039
9	H	0.039

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

	x	y	z	Total
	-0.875	1.240	0.000	1.517
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.354	-0.351	0.000
y	-0.351	-24.872	0.000
z	0.000	0.000	-24.948

Traceless
	x	y	z
x	3.556	-0.351	0.000
y	-0.351	-1.721	0.000
z	0.000	0.000	-1.835

Polar
3z²-r²	-3.670
x²-y²	3.518
xy	-0.351
xz	0.000
yz	0.000

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

	x	y	z
x	7.098	0.331	0.000
y	0.331	5.004	0.000
z	0.000	0.000	3.190

<r²> (average value of r²) Å²

<r²>	80.891
(<r²>)^1/2	8.994

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-216.881317
Energy at 298.15K
HF Energy	-216.881317
Nuclear repulsion energy	113.115434

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/cc-pVDZ

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	3169	3151	10.70	74.54	0.61	0.76
2	A	3088	3070	6.26	145.69	0.23	0.38
3	A	3069	3051	9.26	68.26	0.12	0.21
4	A	2991	2974	31.52	81.87	0.69	0.82
5	A	2935	2918	39.89	152.55	0.11	0.20
6	A	1674	1664	0.70	19.88	0.16	0.28
7	A	1417	1409	1.86	10.09	0.62	0.76
8	A	1388	1380	16.75	12.44	0.64	0.78
9	A	1326	1318	14.49	5.81	0.61	0.76
10	A	1257	1250	0.30	13.55	0.49	0.65
11	A	1204	1198	3.78	13.37	0.72	0.84
12	A	1135	1129	1.85	1.68	0.71	0.83
13	A	1019	1013	93.07	4.54	0.60	0.75
14	A	986	980	33.71	1.24	0.75	0.86
15	A	952	947	6.01	1.37	0.22	0.36
16	A	912	906	32.17	0.56	0.38	0.55
17	A	894	888	1.63	2.48	0.25	0.40
18	A	630	626	6.48	5.61	0.66	0.80
19	A	423	420	2.37	4.98	0.51	0.68
20	A	308	306	5.65	4.27	0.75	0.86
21	A	115	114	0.82	6.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15444.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15355.2 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/cc-pVDZ

A	B	C
0.93601	0.13918	0.13425

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.608	0.440	0.303
C2	0.645	-0.378	0.237
C3	1.824	0.085	-0.209
F4	-1.666	-0.231	-0.331
H5	2.729	-0.540	-0.202
H6	1.929	1.114	-0.589
H7	0.555	-1.414	0.609
H8	-0.911	0.609	1.362
H9	-0.468	1.430	-0.185

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4971	2.5102	1.4044	3.5145	2.7722	2.2091	1.1149	1.1126
C2	1.4971		1.3430	2.3846	2.1366	2.1350	1.1041	2.1585	2.1642
C3	2.5102	1.3430		3.5070	1.1002	1.1025	2.1271	3.1973	2.6576
F4	1.4044	2.3846	3.5070		4.4086	3.8476	2.6864	2.0355	2.0534
H5	3.5145	2.1366	1.1002	4.4086		1.8783	2.4797	4.1255	3.7556
H6	2.7722	2.1350	1.1025	3.8476	1.8783		3.1167	3.4825	2.4511
H7	2.2091	1.1041	2.1271	2.6864	2.4797	3.1167		2.6089	3.1244
H8	1.1149	2.1585	3.1973	2.0355	4.1255	3.4825	2.6089		1.8065
H9	1.1126	2.1642	2.6576	2.0534	3.7556	2.4511	3.1244	1.8065

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	124.130	C1	C2	H7	115.431
C2	C1	F4	110.501	C2	C1	H8	110.606
C2	C1	H9	111.204	C2	C3	H5	121.661
C2	C3	H6	121.316	C3	C2	H7	120.424
F4	C1	H8	107.233	F4	C1	H9	108.786
H5	C3	H6	117.021

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.220
2	C	-0.126
3	C	0.001
4	F	-0.224
5	H	0.036
6	H	0.026
7	H	0.009
8	H	0.036
9	H	0.021

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

	x	y	z	Total
	1.273	0.637	0.739	1.604
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.281	-0.932	-1.504
y	-0.932	-22.491	-0.791
z	-1.504	-0.791	-24.544

Traceless
	x	y	z
x	-1.764	-0.932	-1.504
y	-0.932	2.422	-0.791
z	-1.504	-0.791	-0.658

Polar
3z²-r²	-1.316
x²-y²	-2.790
xy	-0.932
xz	-1.504
yz	-0.791

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

	x	y	z
x	6.844	0.111	-0.886
y	0.111	4.857	-0.551
z	-0.886	-0.551	3.620

<r²> (average value of r²) Å²

<r²>	90.521
(<r²>)^1/2	9.514

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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