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 B2PLYP/6-311G*

	hartrees
Energy at 0K	-216.978114
Energy at 298.15K
HF Energy	-216.779498
Nuclear repulsion energy	116.427764

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 B2PLYP/6-311G*

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'	3269	3269	8.66	54.74	0.73	0.84
2	A'	3182	3182	6.17	152.59	0.15	0.26
3	A'	3166	3166	14.68	38.57	0.61	0.76
4	A'	3055	3055	42.67	161.23	0.11	0.21
5	A'	1722	1722	3.55	13.23	0.10	0.19
6	A'	1536	1536	2.62	15.79	0.61	0.76
7	A'	1468	1468	7.03	9.53	0.52	0.69
8	A'	1444	1444	14.01	7.18	0.74	0.85
9	A'	1330	1330	0.11	16.58	0.32	0.48
10	A'	1142	1142	43.78	2.14	0.75	0.85
11	A'	1022	1022	45.02	4.74	0.71	0.83
12	A'	920	920	2.45	4.09	0.13	0.22
13	A'	615	615	6.28	1.75	0.74	0.85
14	A'	272	272	2.64	1.11	0.53	0.69
15	A"	3095	3095	38.22	94.11	0.75	0.86
16	A"	1283	1283	0.03	9.05	0.75	0.86
17	A"	1061	1061	12.01	0.64	0.75	0.86
18	A"	1026	1026	17.20	0.16	0.75	0.86
19	A"	941	941	46.26	1.00	0.75	0.86
20	A"	562	562	11.29	7.81	0.75	0.86
21	A"	175	175	3.00	4.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16142.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16142.4 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 B2PLYP/6-311G*

A	B	C
0.57575	0.20059	0.15304

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.204	0.000
C2	0.000	0.956	0.000
C3	1.326	0.843	0.000
F4	-0.267	-1.415	0.000
H5	1.964	1.718	0.000
H6	1.806	-0.127	0.000
H7	-0.474	1.935	0.000
H8	-1.587	-0.181	0.887
H9	-1.587	-0.181	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4957	2.5007	1.3881	3.4863	2.7524	2.1894	1.0946	1.0946
C2	1.4957		1.3307	2.3855	2.1065	2.1057	1.0878	2.1439	2.1439
C3	2.5007	1.3307		2.7635	1.0829	1.0824	2.1052	3.2122	3.2122
F4	1.3881	2.3855	2.7635		3.8463	2.4409	3.3559	2.0120	2.0120
H5	3.4863	2.1065	1.0829	3.8463		1.8519	2.4475	4.1230	4.1230
H6	2.7524	2.1057	1.0824	2.4409	1.8519		3.0741	3.5071	3.5071
H7	2.1894	1.0878	2.1052	3.3559	2.4475	3.0741		2.5496	2.5496
H8	1.0946	2.1439	3.2122	2.0120	4.1230	3.5071	2.5496		1.7734
H9	1.0946	2.1439	3.2122	2.0120	4.1230	3.5071	2.5496	1.7734

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	124.343	C1	C2	H7	114.957
C2	C1	F4	111.578	C2	C1	H8	110.768
C2	C1	H9	110.768	C2	C3	H5	121.232
C2	C3	H6	121.188	C3	C2	H7	120.700
F4	C1	H8	107.688	F4	C1	H9	107.688
H5	C3	H6	117.581

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.081
2	C	-0.270
3	C	-0.412
4	F	-0.281
5	H	0.212
6	H	0.224
7	H	0.200
8	H	0.204
9	H	0.204

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

	x	y	z	Total
	-0.899	1.522	0.000	1.768
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.215	-0.364	0.006
y	-0.364	-25.413	-0.006
z	0.006	-0.006	-25.312

Traceless
	x	y	z
x	4.148	-0.364	0.006
y	-0.364	-2.150	-0.006
z	0.006	-0.006	-1.998

Polar
3z²-r²	-3.996
x²-y²	4.199
xy	-0.364
xz	0.006
yz	-0.006

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

	x	y	z
x	6.711	0.224	-0.001
y	0.224	4.666	0.000
z	-0.001	0.000	3.220

<r²> (average value of r²) Å²

<r²>	80.266
(<r²>)^1/2	8.959

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-311G*

	hartrees
Energy at 0K	-216.977101
Energy at 298.15K
HF Energy	-216.778458
Nuclear repulsion energy	114.043868

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 B2PLYP/6-311G*

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	3250	3250	17.07	63.87	0.61	0.76
2	A	3182	3182	9.33	111.46	0.27	0.43
3	A	3160	3160	13.11	72.73	0.15	0.27
4	A	3124	3124	29.97	72.15	0.74	0.85
5	A	3070	3070	41.28	119.63	0.10	0.18
6	A	1719	1719	0.48	13.60	0.12	0.22
7	A	1538	1538	1.91	7.34	0.71	0.83
8	A	1486	1486	22.07	9.54	0.62	0.76
9	A	1421	1421	14.68	4.49	0.50	0.67
10	A	1329	1329	0.11	12.71	0.38	0.55
11	A	1288	1288	3.75	13.79	0.71	0.83
12	A	1198	1198	2.22	1.34	0.74	0.85
13	A	1049	1049	103.19	4.65	0.60	0.75
14	A	1032	1032	46.29	1.69	0.70	0.83
15	A	1000	1000	3.71	0.99	0.18	0.30
16	A	953	953	49.40	1.02	0.46	0.63
17	A	941	941	2.81	2.67	0.17	0.29
18	A	655	655	7.76	4.41	0.62	0.77
19	A	439	439	2.80	4.24	0.49	0.66
20	A	332	332	7.24	3.37	0.75	0.86
21	A	116	116	1.17	5.70	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16141.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16141.6 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 B2PLYP/6-311G*

A	B	C
0.93989	0.14150	0.13671

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.440	0.308
C2	0.644	-0.375	0.246
C3	1.807	0.086	-0.211
F4	-1.649	-0.232	-0.336
H5	2.701	-0.525	-0.214
H6	1.907	1.096	-0.596
H7	0.561	-1.393	0.617
H8	-0.924	0.599	1.342
H9	-0.475	1.407	-0.182

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4931	2.4928	1.3982	3.4838	2.7495	2.1948	1.0934	1.0919
C2	1.4931		1.3321	2.3694	2.1132	2.1140	1.0866	2.1471	2.1476
C3	2.4928	1.3321		3.4727	1.0832	1.0853	2.1039	3.1835	2.6370
F4	1.3982	2.3694	3.4727		4.3614	3.8049	2.6720	2.0073	2.0225
H5	3.4838	2.1132	1.0832	4.3614		1.8454	2.4540	4.1020	3.7180
H6	2.7495	2.1140	1.0853	3.8049	1.8454		3.0788	3.4667	2.4378
H7	2.1948	1.0866	2.1039	2.6720	2.4540	3.0788		2.5884	3.0910
H8	1.0934	2.1471	3.1835	2.0073	4.1020	3.4667	2.5884		1.7819
H9	1.0919	2.1476	2.6370	2.0225	3.7180	2.4378	3.0910	1.7819

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	123.756	C1	C2	H7	115.697
C2	C1	F4	110.026	C2	C1	H8	111.283
C2	C1	H9	111.416	C2	C3	H5	121.726
C2	C3	H6	121.634	C3	C2	H7	120.540
F4	C1	H8	106.698	F4	C1	H9	107.993
H5	C3	H6	116.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.103
2	C	-0.216
3	C	-0.427
4	F	-0.288
5	H	0.219
6	H	0.210
7	H	0.209
8	H	0.198
9	H	0.198

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

	x	y	z	Total
	1.539	0.778	0.858	1.926
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.862	-1.126	-1.862
y	-1.126	-22.515	-1.013
z	-1.862	-1.013	-24.876

Traceless
	x	y	z
x	-2.166	-1.126	-1.862
y	-1.126	2.854	-1.013
z	-1.862	-1.013	-0.688

Polar
3z²-r²	-1.376
x²-y²	-3.347
xy	-1.126
xz	-1.862
yz	-1.013

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

	x	y	z
x	6.463	0.220	-0.825
y	0.220	4.583	-0.486
z	-0.825	-0.486	3.614

<r²> (average value of r²) Å²

<r²>	89.444
(<r²>)^1/2	9.457

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

using model chemistry: B2PLYP/6-311G*

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: B2PLYP/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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