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/daug-cc-pVTZ

	hartrees
Energy at 0K	-217.157196
Energy at 298.15K
HF Energy	-217.157196
Nuclear repulsion energy	115.220184

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/daug-cc-pVTZ

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'	3153	3153	6.02	57.67	0.71	0.83
2	A'	3075	3075	4.14	148.80	0.09	0.17
3	A'	3050	3050	13.31	80.24	0.33	0.49
4	A'	2932	2932	35.69	209.75	0.09	0.17
5	A'	1653	1653	7.20	36.99	0.04	0.08
6	A'	1448	1448	4.54	14.64	0.48	0.65
7	A'	1416	1416	2.97	13.21	0.30	0.47
8	A'	1359	1359	10.32	4.44	0.69	0.82
9	A'	1286	1286	0.14	20.97	0.21	0.35
10	A'	1076	1076	30.00	1.49	0.54	0.71
11	A'	957	957	61.76	4.74	0.66	0.80
12	A'	869	869	5.63	5.55	0.05	0.10
13	A'	588	588	7.54	1.84	0.68	0.81
14	A'	251	251	2.22	1.45	0.40	0.57
15	A"	2958	2958	21.07	98.43	0.75	0.86
16	A"	1216	1216	0.05	3.91	0.75	0.86
17	A"	1008	1008	9.12	0.74	0.75	0.86
18	A"	988	988	10.61	0.21	0.75	0.86
19	A"	924	924	40.60	2.18	0.75	0.86
20	A"	543	543	11.33	1.20	0.75	0.86
21	A"	165	165	2.89	0.91	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15456.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15456.7 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/daug-cc-pVTZ

A	B	C
0.57185	0.19379	0.14883

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

Geometric Data calculated at BLYP/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.947	-0.206	0.000
C2	0.000	0.957	0.000
C3	1.332	0.879	0.000
F4	-0.269	-1.447	0.000
H5	1.946	1.776	0.000
H6	1.846	-0.079	0.000
H7	-0.498	1.930	0.000
H8	-1.593	-0.192	0.891
H9	-1.593	-0.192	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5002	2.5247	1.4144	3.5073	2.7958	2.1827	1.1009	1.1009
C2	1.5002		1.3345	2.4193	2.1114	2.1167	1.0927	2.1569	2.1569
C3	2.5247	1.3345		2.8239	1.0870	1.0871	2.1103	3.2402	3.2402
F4	1.4144	2.4193	2.8239		3.9109	2.5183	3.3847	2.0311	2.0311
H5	3.5073	2.1114	1.0870	3.9109		1.8581	2.4487	4.1464	4.1464
H6	2.7958	2.1167	1.0871	2.5183	1.8581		3.0867	3.5542	3.5542
H7	2.1827	1.0927	2.1103	3.3847	2.4487	3.0867		2.5484	2.5484
H8	1.1009	2.1569	3.2402	2.0311	4.1464	3.5542	2.5484		1.7828
H9	1.1009	2.1569	3.2402	2.0311	4.1464	3.5542	2.5484	1.7828

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	125.803	C1	C2	H7	113.736
C2	C1	F4	112.173	C2	C1	H8	111.111
C2	C1	H9	111.111	C2	C3	H5	121.021
C2	C3	H6	121.534	C3	C2	H7	120.461
F4	C1	H8	107.044	F4	C1	H9	107.044
H5	C3	H6	117.445

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.679
2	C	-0.173
3	C	-1.391
4	F	-0.905
5	H	0.374
6	H	0.426
7	H	0.352
8	H	0.319
9	H	0.319

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

	x	y	z	Total
	-0.912	1.554	0.000	1.802
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.833	-0.296	0.000
y	-0.296	-26.245	0.000
z	0.000	0.000	-25.670

Traceless
	x	y	z
x	4.124	-0.296	0.000
y	-0.296	-2.493	0.000
z	0.000	0.000	-1.631

Polar
3z²-r²	-3.262
x²-y²	4.412
xy	-0.296
xz	0.000
yz	0.000

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

	x	y	z
x	7.898	0.428	0.000
y	0.428	6.157	0.000
z	0.000	0.000	5.013

<r²> (average value of r²) Å²

<r²>	82.339
(<r²>)^1/2	9.074

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/daug-cc-pVTZ

	hartrees
Energy at 0K	-217.157665
Energy at 298.15K
HF Energy	-217.157665
Nuclear repulsion energy	113.090600

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/daug-cc-pVTZ

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	3136	3136	12.36	70.47	0.57	0.73
2	A	3068	3068	7.07	127.12	0.22	0.36
3	A	3056	3056	10.80	87.14	0.09	0.17
4	A	3002	3002	19.00	73.76	0.67	0.80
5	A	2953	2953	31.67	152.36	0.08	0.16
6	A	1647	1647	0.76	40.69	0.07	0.13
7	A	1461	1461	3.52	4.58	0.55	0.71
8	A	1425	1425	10.20	13.44	0.39	0.56
9	A	1339	1339	12.26	3.58	0.33	0.50
10	A	1288	1288	0.12	16.23	0.29	0.45
11	A	1217	1217	4.44	8.29	0.63	0.77
12	A	1144	1144	2.02	0.78	0.60	0.75
13	A	998	998	15.65	0.92	0.75	0.85
14	A	956	956	2.33	2.15	0.14	0.25
15	A	940	940	20.97	4.74	0.74	0.85
16	A	934	934	132.80	2.65	0.60	0.75
17	A	899	899	34.83	7.97	0.22	0.36
18	A	639	639	6.90	1.79	0.24	0.38
19	A	420	420	2.34	4.11	0.30	0.46
20	A	324	324	8.27	1.39	0.74	0.85
21	A	112	112	0.96	2.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15479.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15479.3 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/daug-cc-pVTZ

A	B	C
0.89257	0.13974	0.13611

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

Geometric Data calculated at BLYP/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.603	0.437	0.338
C2	0.655	-0.370	0.269
C3	1.806	0.088	-0.233
F4	-1.655	-0.233	-0.364
H5	2.708	-0.519	-0.240
H6	1.887	1.092	-0.648
H7	0.593	-1.382	0.674
H8	-0.959	0.554	1.371
H9	-0.484	1.425	-0.124

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4970	2.5004	1.4308	3.4951	2.7578	2.2026	1.0989	1.0969
C2	1.4970		1.3363	2.3988	2.1204	2.1208	1.0911	2.1622	2.1619
C3	2.5004	1.3363		3.4777	1.0877	1.0896	2.1101	3.2301	2.6534
F4	1.4308	2.3988	3.4777		4.3739	3.7924	2.7290	2.0287	2.0441
H5	3.4951	2.1204	1.0877	4.3739		1.8537	2.4605	4.1467	3.7391
H6	2.7578	2.1208	1.0896	3.7924	1.8537		3.0890	3.5309	2.4509
H7	2.2026	1.0911	2.1101	2.7290	2.4605	3.0890		2.5770	3.1099
H8	1.0989	2.1622	3.2301	2.0287	4.1467	3.5309	2.5770		1.7941
H9	1.0969	2.1619	2.6534	2.0441	3.7391	2.4509	3.1099	1.7941

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	123.798	C1	C2	H7	115.771
C2	C1	F4	110.016	C2	C1	H8	111.887
C2	C1	H9	111.992	C2	C3	H5	121.701
C2	C3	H6	121.573	C3	C2	H7	120.425
F4	C1	H8	105.885	F4	C1	H9	107.193
H5	C3	H6	116.724

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.583
2	C	-0.081
3	C	-1.542
4	F	-0.730
5	H	0.336
6	H	0.502
7	H	0.342
8	H	0.284
9	H	0.305

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

	x	y	z	Total
	1.627	0.763	0.904	2.011
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.488	-1.268	-2.092
y	-1.268	-23.220	-1.030
z	-2.092	-1.030	-25.254

Traceless
	x	y	z
x	-2.251	-1.268	-2.092
y	-1.268	2.651	-1.030
z	-2.092	-1.030	-0.400

Polar
3z²-r²	-0.801
x²-y²	-3.268
xy	-1.268
xz	-2.092
yz	-1.030

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

	x	y	z
x	8.045	0.189	-0.638
y	0.189	5.826	-0.226
z	-0.638	-0.226	5.397

<r²> (average value of r²) Å²

<r²>	90.650
(<r²>)^1/2	9.521

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

using model chemistry: BLYP/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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