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 BLYP/Def2TZVPP

	hartrees
Energy at 0K	-217.162174
Energy at 298.15K
HF Energy	-217.162174
Nuclear repulsion energy	115.299920

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 BLYP/Def2TZVPP

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'	3161	3161	6.37	56.38	0.71	0.83
2	A'	3079	3079	4.33	145.94	0.11	0.20
3	A'	3055	3055	13.76	74.41	0.35	0.51
4	A'	2932	2932	36.79	200.10	0.10	0.18
5	A'	1656	1656	6.54	23.78	0.08	0.15
6	A'	1451	1451	3.99	16.01	0.51	0.67
7	A'	1416	1416	3.14	11.86	0.39	0.57
8	A'	1366	1366	10.68	8.38	0.66	0.80
9	A'	1287	1287	0.10	18.78	0.27	0.42
10	A'	1081	1081	29.59	1.70	0.69	0.81
11	A'	963	963	58.22	4.94	0.65	0.79
12	A'	872	872	4.49	4.03	0.08	0.15
13	A'	591	591	7.01	2.05	0.73	0.84
14	A'	254	254	2.14	1.40	0.51	0.67
15	A"	2959	2959	25.59	99.93	0.75	0.86
16	A"	1218	1218	0.07	6.78	0.75	0.86
17	A"	1010	1010	9.59	0.80	0.75	0.86
18	A"	989	989	10.54	0.09	0.75	0.86
19	A"	923	923	42.42	1.25	0.75	0.86
20	A"	544	544	10.68	3.64	0.75	0.86
21	A"	168	168	2.72	2.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15486.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15486.8 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 BLYP/Def2TZVPP

A	B	C
0.57199	0.19430	0.14914

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

Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.947	-0.207	0.000
C2	0.000	0.957	0.000
C3	1.332	0.876	0.000
F4	-0.269	-1.444	0.000
H5	1.950	1.771	0.000
H6	1.842	-0.085	0.000
H7	-0.496	1.931	0.000
H8	-1.594	-0.189	0.891
H9	-1.594	-0.189	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5004	2.5232	1.4112	3.5073	2.7914	2.1848	1.1015	1.1015
C2	1.5004		1.3348	2.4165	2.1127	2.1161	1.0930	2.1561	2.1561
C3	2.5232	1.3348		2.8190	1.0873	1.0873	2.1111	3.2391	3.2391
F4	1.4112	2.4165	2.8190		3.9064	2.5107	3.3830	2.0314	2.0314
H5	3.5073	2.1127	1.0873	3.9064		1.8587	2.4511	4.1465	4.1465
H6	2.7914	2.1161	1.0873	2.5107	1.8587		3.0870	3.5511	3.5511
H7	2.1848	1.0930	2.1111	3.3830	2.4511	3.0870		2.5483	2.5483
H8	1.1015	2.1561	3.2391	2.0314	4.1465	3.5511	2.5483		1.7824
H9	1.1015	2.1561	3.2391	2.0314	4.1465	3.5511	2.5483	1.7824

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	125.640	C1	C2	H7	113.870
C2	C1	F4	112.152	C2	C1	H8	110.991
C2	C1	H9	110.991	C2	C3	H5	121.109
C2	C3	H6	121.436	C3	C2	H7	120.489
F4	C1	H8	107.247	F4	C1	H9	107.247
H5	C3	H6	117.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.111
2	C	-0.132
3	C	-0.224
4	F	-0.244
5	H	0.106
6	H	0.115
7	H	0.094
8	H	0.087
9	H	0.087

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

	x	y	z	Total
	-0.901	1.490	0.000	1.741
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.749	-0.318	0.000
y	-0.318	-25.934	0.000
z	0.000	0.000	-25.552

Traceless
	x	y	z
x	3.994	-0.318	0.000
y	-0.318	-2.284	0.000
z	0.000	0.000	-1.711

Polar
3z²-r²	-3.421
x²-y²	4.185
xy	-0.318
xz	0.000
yz	0.000

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

	x	y	z
x	7.587	0.397	0.000
y	0.397	5.605	0.000
z	0.000	0.000	4.309

<r²> (average value of r²) Å²

<r²>	82.112
(<r²>)^1/2	9.062

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/Def2TZVPP

	hartrees
Energy at 0K	-217.162366
Energy at 298.15K
HF Energy	-217.162366
Nuclear repulsion energy	113.147881

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 BLYP/Def2TZVPP

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	3143	3143	13.21	68.26	0.58	0.74
2	A	3073	3073	7.44	128.63	0.23	0.37
3	A	3060	3060	11.41	79.51	0.12	0.22
4	A	3003	3003	22.40	75.94	0.67	0.80
5	A	2952	2952	34.19	146.00	0.10	0.18
6	A	1650	1650	0.77	26.44	0.10	0.19
7	A	1463	1463	2.99	6.04	0.55	0.71
8	A	1427	1427	10.63	12.26	0.48	0.65
9	A	1347	1347	12.18	3.88	0.46	0.63
10	A	1289	1289	0.09	14.48	0.35	0.51
11	A	1220	1220	4.19	10.94	0.65	0.79
12	A	1147	1147	1.98	1.12	0.72	0.84
13	A	999	999	14.94	0.70	0.75	0.85
14	A	958	958	8.10	2.16	0.22	0.36
15	A	945	945	76.70	5.03	0.74	0.85
16	A	937	937	77.24	0.64	0.44	0.61
17	A	904	904	20.26	5.30	0.21	0.35
18	A	640	640	6.83	2.41	0.46	0.63
19	A	422	422	2.28	4.02	0.41	0.58
20	A	324	324	7.82	2.37	0.75	0.86
21	A	113	113	0.91	3.94	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15509.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15509.1 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 BLYP/Def2TZVPP

A	B	C
0.89730	0.13981	0.13604

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

Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.439	0.333
C2	0.654	-0.370	0.267
C3	1.807	0.087	-0.230
F4	-1.654	-0.234	-0.360
H5	2.709	-0.522	-0.236
H6	1.892	1.091	-0.644
H7	0.588	-1.382	0.671
H8	-0.955	0.564	1.368
H9	-0.482	1.425	-0.133

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4974	2.5019	1.4267	3.4969	2.7595	2.2025	1.0996	1.0976
C2	1.4974		1.3365	2.3957	2.1213	2.1209	1.0915	2.1611	2.1614
C3	2.5019	1.3365		3.4788	1.0880	1.0899	2.1106	3.2265	2.6538
F4	1.4267	2.3957	3.4788		4.3746	3.7966	2.7216	2.0283	2.0443
H5	3.4969	2.1213	1.0880	4.3746		1.8540	2.4616	4.1440	3.7397
H6	2.7595	2.1209	1.0899	3.7966	1.8540		3.0895	3.5257	2.4514
H7	2.2025	1.0915	2.1106	2.7216	2.4616	3.0895		2.5790	3.1095
H8	1.0996	2.1611	3.2265	2.0283	4.1440	3.5257	2.5790		1.7938
H9	1.0976	2.1614	2.6538	2.0443	3.7397	2.4514	3.1095	1.7938

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	123.879	C1	C2	H7	115.702
C2	C1	F4	110.004	C2	C1	H8	111.726
C2	C1	H9	111.875	C2	C3	H5	121.745
C2	C3	H6	121.545	C3	C2	H7	120.414
F4	C1	H8	106.088	F4	C1	H9	107.450
H5	C3	H6	116.708

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.097
2	C	-0.105
3	C	-0.208
4	F	-0.248
5	H	0.110
6	H	0.096
7	H	0.103
8	H	0.081
9	H	0.075

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

	x	y	z	Total
	1.542	0.733	0.870	1.916
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.214	-1.188	-1.948
y	-1.188	-23.072	-0.988
z	-1.948	-0.988	-25.106

Traceless
	x	y	z
x	-2.125	-1.188	-1.948
y	-1.188	2.588	-0.988
z	-1.948	-0.988	-0.463

Polar
3z²-r²	-0.926
x²-y²	-3.142
xy	-1.188
xz	-1.948
yz	-0.988

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

	x	y	z
x	7.569	0.179	-0.771
y	0.179	5.336	-0.363
z	-0.771	-0.363	4.737

<r²> (average value of r²) Å²

<r²>	90.509
(<r²>)^1/2	9.514

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

using model chemistry: BLYP/Def2TZVPP

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: BLYP/Def2TZVPP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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