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=FULLultrafine/Def2TZVPP

	hartrees
Energy at 0K	-217.084812
Energy at 298.15K
HF Energy	-216.822148
Nuclear repulsion energy	116.608490

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=FULLultrafine/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'	3269	3269	3.93	49.67	0.71	0.83
2	A'	3182	3182	3.87	163.96	0.12	0.21
3	A'	3167	3167	9.35	35.99	0.58	0.73
4	A'	3049	3049	33.37	174.86	0.10	0.18
5	A'	1716	1716	5.01	21.67	0.07	0.14
6	A'	1512	1512	3.33	12.90	0.55	0.71
7	A'	1463	1463	5.83	8.76	0.42	0.59
8	A'	1428	1428	11.68	4.39	0.75	0.86
9	A'	1326	1326	0.17	17.95	0.26	0.41
10	A'	1138	1138	48.56	1.60	0.73	0.84
11	A'	1016	1016	42.81	4.98	0.67	0.80
12	A'	916	916	2.32	5.01	0.06	0.12
13	A'	613	613	6.96	1.72	0.73	0.85
14	A'	267	267	2.27	1.22	0.51	0.68
15	A"	3087	3087	22.31	83.84	0.75	0.86
16	A"	1278	1278	0.00	5.78	0.75	0.86
17	A"	1056	1056	12.57	0.91	0.75	0.86
18	A"	1029	1029	10.70	0.09	0.75	0.86
19	A"	965	965	44.20	1.69	0.75	0.86
20	A"	567	567	10.72	3.28	0.75	0.86
21	A"	176	176	2.98	1.86	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16109.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16109.1 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 B2PLYP=FULLultrafine/Def2TZVPP

A	B	C
0.58078	0.20014	0.15310

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

Geometric Data calculated at B2PLYP=FULLultrafine/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.205	0.000
C2	0.000	0.951	0.000
C3	1.323	0.851	0.000
F4	-0.267	-1.418	0.000
H5	1.946	1.732	0.000
H6	1.811	-0.111	0.000
H7	-0.479	1.922	0.000
H8	-1.581	-0.184	0.884
H9	-1.581	-0.184	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4911	2.4992	1.3872	3.4774	2.7540	2.1775	1.0912	1.0912
C2	1.4911		1.3269	2.3833	2.0969	2.0990	1.0834	2.1375	2.1375
C3	2.4992	1.3269		2.7708	1.0787	1.0787	2.0966	3.2076	3.2076
F4	1.3872	2.3833	2.7708		3.8495	2.4546	3.3467	2.0077	2.0077
H5	3.4774	2.0969	1.0787	3.8495		1.8480	2.4326	4.1102	4.1102
H6	2.7540	2.0990	1.0787	2.4546	1.8480		3.0624	3.5061	3.5061
H7	2.1775	1.0834	2.0966	3.3467	2.4326	3.0624		2.5361	2.5361
H8	1.0912	2.1375	3.2076	2.0077	4.1102	3.5061	2.5361		1.7675
H9	1.0912	2.1375	3.2076	2.0077	4.1102	3.5061	2.5361	1.7675

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	124.868	C1	C2	H7	114.586
C2	C1	F4	111.742	C2	C1	H8	110.781
C2	C1	H9	110.781	C2	C3	H5	120.967
C2	C3	H6	121.165	C3	C2	H7	120.546
F4	C1	H8	107.608	F4	C1	H9	107.608
H5	C3	H6	117.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/Def2TZVPP

	hartrees
Energy at 0K	-217.084648
Energy at 298.15K
HF Energy	-216.821872
Nuclear repulsion energy	114.364223

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=FULLultrafine/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	3252	3252	9.40	58.83	0.59	0.74
2	A	3183	3183	5.58	112.91	0.23	0.37
3	A	3162	3162	7.98	77.11	0.12	0.22
4	A	3117	3117	20.18	65.74	0.72	0.84
5	A	3063	3063	31.50	130.31	0.08	0.15
6	A	1712	1712	0.50	22.93	0.09	0.16
7	A	1521	1521	3.10	4.56	0.64	0.78
8	A	1477	1477	16.72	9.37	0.53	0.70
9	A	1405	1405	12.98	3.49	0.33	0.50
10	A	1327	1327	0.05	13.84	0.32	0.49
11	A	1280	1280	4.21	9.28	0.66	0.80
12	A	1193	1193	2.87	1.19	0.68	0.81
13	A	1042	1042	64.16	2.75	0.57	0.73
14	A	1036	1036	82.88	3.99	0.63	0.77
15	A	997	997	3.35	1.75	0.11	0.19
16	A	977	977	48.36	1.35	0.62	0.77
17	A	939	939	3.65	3.23	0.13	0.22
18	A	666	666	7.21	2.21	0.47	0.64
19	A	437	437	2.17	3.49	0.40	0.58
20	A	337	337	7.38	1.88	0.75	0.86
21	A	115	115	1.02	3.68	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16118.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16118.1 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 B2PLYP=FULLultrafine/Def2TZVPP

A	B	C
0.92337	0.14272	0.13865

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

Geometric Data calculated at B2PLYP=FULLultrafine/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.427	0.329
C2	0.645	-0.379	0.253
C3	1.792	0.094	-0.222
F4	-1.637	-0.223	-0.354
H5	2.689	-0.506	-0.235
H6	1.868	1.102	-0.607
H7	0.582	-1.392	0.628
H8	-0.939	0.546	1.360
H9	-0.471	1.408	-0.122

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4890	2.4819	1.3977	3.4696	2.7285	2.1922	1.0900	1.0886
C2	1.4890		1.3283	2.3666	2.1052	2.1035	1.0824	2.1421	2.1401
C3	2.4819	1.3283		3.4462	1.0792	1.0812	2.0965	3.1880	2.6190
F4	1.3977	2.3666	3.4462		4.3366	3.7550	2.6932	2.0039	2.0189
H5	3.4696	2.1052	1.0792	4.3366		1.8431	2.4434	4.1004	3.6965
H6	2.7285	2.1035	1.0812	3.7550	1.8431		3.0653	3.4716	2.4081
H7	2.1922	1.0824	2.0965	2.6932	2.4434	3.0653		2.5699	3.0844
H8	1.0900	2.1421	3.1880	2.0039	4.1004	3.4716	2.5699		1.7768
H9	1.0886	2.1401	2.6190	2.0189	3.6965	2.4081	3.0844	1.7768

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	123.414	C1	C2	H7	116.084
C2	C1	F4	110.094	C2	C1	H8	111.378
C2	C1	H9	111.311	C2	C3	H5	121.613
C2	C3	H6	121.280	C3	C2	H7	120.495
F4	C1	H8	106.664	F4	C1	H9	107.936
H5	C3	H6	117.107

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.132
2	C	-0.120
3	C	-0.188
4	F	-0.253
5	H	0.102
6	H	0.086
7	H	0.099
8	H	0.073
9	H	0.069

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

	x	y	z	Total
	1.524	0.736	0.879	1.907
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.982	-1.142	-1.983
y	-1.142	-22.771	-1.002
z	-1.983	-1.002	-25.007

Traceless
	x	y	z
x	-2.093	-1.142	-1.983
y	-1.142	2.723	-1.002
z	-1.983	-1.002	-0.630

Polar
3z²-r²	-1.261
x²-y²	-3.211
xy	-1.142
xz	-1.983
yz	-1.002

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

	x	y	z
x	7.069	0.250	-0.709
y	0.250	5.089	-0.326
z	-0.709	-0.326	4.526

<r²> (average value of r²) Å²

<r²>	88.875
(<r²>)^1/2	9.427

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/Def2TZVPP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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