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/6-31G(2df,p)

	hartrees
Energy at 0K	-216.972906
Energy at 298.15K
HF Energy	-216.740509
Nuclear repulsion energy	116.938805

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/6-31G(2df,p)

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'	3291	3291	4.42	46.97	0.72	0.84
2	A'	3203	3203	4.61	141.19	0.12	0.22
3	A'	3188	3188	7.83	29.02	0.72	0.83
4	A'	3040	3040	38.74	142.03	0.11	0.19
5	A'	1724	1724	3.37	11.77	0.11	0.19
6	A'	1523	1523	2.70	15.44	0.59	0.74
7	A'	1459	1459	8.58	12.41	0.50	0.66
8	A'	1439	1439	12.97	6.40	0.73	0.85
9	A'	1322	1322	0.20	15.93	0.37	0.54
10	A'	1157	1157	49.29	1.73	0.68	0.81
11	A'	1022	1022	27.41	4.70	0.73	0.85
12	A'	924	924	1.06	4.79	0.12	0.21
13	A'	611	611	4.89	1.33	0.72	0.84
14	A'	275	275	1.98	0.87	0.49	0.66
15	A"	3076	3076	34.66	85.68	0.75	0.86
16	A"	1284	1284	0.09	8.36	0.75	0.86
17	A"	1062	1062	10.70	0.32	0.75	0.86
18	A"	1039	1039	7.84	0.01	0.75	0.86
19	A"	962	962	32.36	0.33	0.75	0.86
20	A"	568	568	6.99	8.25	0.75	0.86
21	A"	183	183	2.29	4.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16176.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16176.1 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/6-31G(2df,p)

A	B	C
0.57826	0.20331	0.15477

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.206	0.000
C2	0.000	0.954	0.000
C3	1.322	0.832	0.000
F4	-0.265	-1.402	0.000
H5	1.970	1.698	0.000
H6	1.790	-0.143	0.000
H7	-0.475	1.930	0.000
H8	-1.591	-0.175	0.884
H9	-1.591	-0.175	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4942	2.4912	1.3743	3.4795	2.7327	2.1864	1.0965	1.0965
C2	1.4942		1.3280	2.3706	2.1060	2.0990	1.0857	2.1414	2.1414
C3	2.4912	1.3280		2.7408	1.0813	1.0812	2.1062	3.2066	3.2066
F4	1.3743	2.3706	2.7408		3.8219	2.4101	3.3385	2.0107	2.0107
H5	3.4795	2.1060	1.0813	3.8219		1.8496	2.4562	4.1194	4.1194
H6	2.7327	2.0990	1.0812	2.4101	1.8496		3.0702	3.4943	3.4943
H7	2.1864	1.0857	2.1062	3.3385	2.4562	3.0702		2.5411	2.5411
H8	1.0965	2.1414	3.2066	2.0107	4.1194	3.4943	2.5411		1.7671
H9	1.0965	2.1414	3.2066	2.0107	4.1194	3.4943	2.5411	1.7671

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	123.839	C1	C2	H7	114.956
C2	C1	F4	111.398	C2	C1	H8	110.560
C2	C1	H9	110.560	C2	C3	H5	121.547
C2	C3	H6	120.862	C3	C2	H7	121.204
F4	C1	H8	108.409	F4	C1	H9	108.409
H5	C3	H6	117.591

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-216.971312
Energy at 298.15K
HF Energy	-216.739114
Nuclear repulsion energy	114.466140

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/6-31G(2df,p)

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	3270	3270	9.74	55.52	0.61	0.76
2	A	3198	3198	5.12	110.53	0.23	0.38
3	A	3180	3180	7.46	52.54	0.12	0.22
4	A	3106	3106	29.66	58.45	0.72	0.84
5	A	3053	3053	36.65	107.93	0.11	0.20
6	A	1722	1722	0.36	12.24	0.11	0.20
7	A	1527	1527	1.07	8.06	0.68	0.81
8	A	1479	1479	19.56	10.24	0.53	0.69
9	A	1416	1416	15.70	4.21	0.60	0.75
10	A	1324	1324	0.13	14.12	0.46	0.63
11	A	1286	1286	3.94	11.13	0.73	0.84
12	A	1193	1193	2.54	1.85	0.67	0.80
13	A	1086	1086	97.76	4.85	0.50	0.66
14	A	1045	1045	23.35	0.65	0.67	0.80
15	A	1001	1001	3.01	1.47	0.15	0.26
16	A	973	973	33.04	0.38	0.46	0.63
17	A	936	936	2.51	2.90	0.16	0.28
18	A	662	662	5.49	5.07	0.63	0.77
19	A	437	437	1.78	3.80	0.48	0.65
20	A	327	327	5.95	3.12	0.75	0.86
21	A	115	115	0.89	5.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16167.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16167.9 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/6-31G(2df,p)

A	B	C
0.94591	0.14259	0.13776

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.611	0.435	0.305
C2	0.641	-0.376	0.243
C3	1.801	0.088	-0.210
F4	-1.639	-0.230	-0.336
H5	2.698	-0.518	-0.212
H6	1.897	1.099	-0.589
H7	0.559	-1.393	0.615
H8	-0.920	0.598	1.343
H9	-0.469	1.409	-0.171

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4932	2.4909	1.3822	3.4817	2.7438	2.1917	1.0954	1.0937
C2	1.4932		1.3291	2.3575	2.1109	2.1082	1.0854	2.1442	2.1431
C3	2.4909	1.3291		3.4577	1.0819	1.0839	2.1016	3.1747	2.6275
F4	1.3822	2.3575	3.4577		4.3482	3.7859	2.6619	2.0056	2.0204
H5	3.4817	2.1109	1.0819	4.3482		1.8434	2.4543	4.0930	3.7076
H6	2.7438	2.1082	1.0839	3.7859	1.8434		3.0736	3.4525	2.4227
H7	2.1917	1.0854	2.1016	2.6619	2.4543	3.0736		2.5847	3.0862
H8	1.0954	2.1442	3.1747	2.0056	4.0930	3.4525	2.5847		1.7763
H9	1.0937	2.1431	2.6275	2.0204	3.7076	2.4227	3.0862	1.7763

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	123.807	C1	C2	H7	115.506
C2	C1	F4	110.083	C2	C1	H8	110.916
C2	C1	H9	110.934	C2	C3	H5	121.874
C2	C3	H6	121.450	C3	C2	H7	120.679
F4	C1	H8	107.525	F4	C1	H9	108.819
H5	C3	H6	116.675

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.068
2	C	-0.031
3	C	-0.320
4	F	-0.187
5	H	0.134
6	H	0.126
7	H	0.119
8	H	0.116
9	H	0.113

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

	x	y	z	Total
	1.338	0.643	0.754	1.665
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.128	-0.988	-1.599
y	-0.988	-22.260	-0.858
z	-1.599	-0.858	-24.259

Traceless
	x	y	z
x	-1.868	-0.988	-1.599
y	-0.988	2.433	-0.858
z	-1.599	-0.858	-0.565

Polar
3z²-r²	-1.131
x²-y²	-2.867
xy	-0.988
xz	-1.599
yz	-0.858

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

	x	y	z
x	6.425	0.154	-0.793
y	0.154	4.629	-0.472
z	-0.793	-0.472	3.667

<r²> (average value of r²) Å²

<r²>	88.594
(<r²>)^1/2	9.412

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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