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/aug-cc-pVTZ

	hartrees
Energy at 0K	-217.156924
Energy at 298.15K
HF Energy	-217.156924
Nuclear repulsion energy	115.221288

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/aug-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'	3154	3143	6.02	57.62	0.71	0.83
2	A'	3076	3065	4.15	148.98	0.09	0.17
3	A'	3051	3040	13.30	80.19	0.33	0.50
4	A'	2933	2923	35.55	209.11	0.09	0.17
5	A'	1653	1647	7.17	36.64	0.04	0.08
6	A'	1448	1443	4.57	14.60	0.49	0.65
7	A'	1416	1412	2.97	13.12	0.31	0.48
8	A'	1359	1355	10.31	4.48	0.69	0.82
9	A'	1286	1281	0.14	20.88	0.21	0.35
10	A'	1076	1072	29.95	1.46	0.56	0.72
11	A'	957	953	61.60	4.84	0.66	0.80
12	A'	869	866	5.78	5.54	0.05	0.10
13	A'	588	586	7.57	1.87	0.69	0.81
14	A'	252	251	2.23	1.44	0.41	0.58
15	A"	2959	2949	20.91	98.38	0.75	0.86
16	A"	1215	1211	0.05	3.88	0.75	0.86
17	A"	1009	1005	9.22	0.75	0.75	0.86
18	A"	988	985	10.18	0.21	0.75	0.86
19	A"	924	921	41.21	2.21	0.75	0.86
20	A"	544	542	11.43	1.22	0.75	0.86
21	A"	165	164	2.88	0.90	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15460.1 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 15407.5 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/aug-cc-pVTZ

A	B	C
0.57172	0.19384	0.14885

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

Geometric Data calculated at BLYP/aug-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	1.845	-0.080	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		1.5001	2.5245	1.4146	3.5072	2.7952	2.1827	1.1009	1.1009
C2	1.5001		1.3345	2.4192	2.1115	2.1165	1.0926	2.1570	2.1570
C3	2.5245	1.3345		2.8234	1.0870	1.0871	2.1103	3.2401	3.2401
F4	1.4146	2.4192	2.8234		3.9105	2.5173	3.3847	2.0311	2.0311
H5	3.5072	2.1115	1.0870	3.9105		1.8582	2.4488	4.1465	4.1465
H6	2.7952	2.1165	1.0871	2.5173	1.8582		3.0866	3.5537	3.5537
H7	2.1827	1.0926	2.1103	3.3847	2.4488	3.0866		2.5486	2.5486
H8	1.1009	2.1570	3.2401	2.0311	4.1465	3.5537	2.5486		1.7828
H9	1.1009	2.1570	3.2401	2.0311	4.1465	3.5537	2.5486	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	125.793	C1	C2	H7	113.744
C2	C1	F4	112.163	C2	C1	H8	111.124
C2	C1	H9	111.124	C2	C3	H5	121.029
C2	C3	H6	121.516	C3	C2	H7	120.463
F4	C1	H8	107.034	F4	C1	H9	107.034
H5	C3	H6	117.456

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.165
2	C	-0.103
3	C	-0.797
4	F	-0.435
5	H	0.325
6	H	0.134
7	H	0.286
8	H	0.213
9	H	0.213

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

	x	y	z	Total
	-0.914	1.556	0.000	1.805
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.834	-0.293	0.000
y	-0.293	-26.248	0.000
z	0.000	0.000	-25.673

Traceless
	x	y	z
x	4.126	-0.293	0.000
y	-0.293	-2.494	0.000
z	0.000	0.000	-1.632

Polar
3z²-r²	-3.263
x²-y²	4.414
xy	-0.293
xz	0.000
yz	0.000

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

	x	y	z
x	7.891	0.423	0.000
y	0.423	6.137	0.000
z	0.000	0.000	4.990

<r²> (average value of r²) Å²

<r²>	82.332
(<r²>)^1/2	9.074

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-217.157405
Energy at 298.15K
HF Energy	-217.157405
Nuclear repulsion energy	113.089252

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/aug-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	3137	3126	12.45	70.51	0.57	0.73
2	A	3069	3058	6.98	127.62	0.22	0.36
3	A	3057	3046	10.80	86.81	0.09	0.17
4	A	3003	2992	18.93	73.74	0.67	0.80
5	A	2954	2944	31.55	151.89	0.08	0.16
6	A	1647	1641	0.76	40.50	0.07	0.13
7	A	1462	1457	3.55	4.59	0.55	0.71
8	A	1426	1421	10.18	13.44	0.40	0.57
9	A	1339	1335	12.24	3.53	0.33	0.50
10	A	1288	1284	0.12	16.21	0.29	0.45
11	A	1217	1213	4.45	8.32	0.63	0.77
12	A	1145	1141	2.02	0.78	0.60	0.75
13	A	998	995	15.60	0.93	0.75	0.85
14	A	956	953	2.30	2.13	0.15	0.25
15	A	940	937	21.74	5.01	0.74	0.85
16	A	934	931	131.70	2.46	0.60	0.75
17	A	899	896	35.43	8.00	0.23	0.37
18	A	639	637	6.97	1.77	0.24	0.39
19	A	421	419	2.35	4.07	0.30	0.46
20	A	325	324	8.28	1.39	0.74	0.85
21	A	113	113	0.96	2.60	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15482.9 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 15430.2 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/aug-cc-pVTZ

A	B	C
0.89239	0.13974	0.13612

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

Geometric Data calculated at BLYP/aug-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	-0.649
H7	0.593	-1.381	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		1.4969	2.5004	1.4310	3.4951	2.7576	2.2025	1.0989	1.0970
C2	1.4969		1.3363	2.3987	2.1205	2.1207	1.0910	2.1622	2.1620
C3	2.5004	1.3363		3.4776	1.0877	1.0896	2.1101	3.2303	2.6536
F4	1.4310	2.3987	3.4776		4.3739	3.7921	2.7289	2.0287	2.0442
H5	3.4951	2.1205	1.0877	4.3739		1.8538	2.4605	4.1469	3.7393
H6	2.7576	2.1207	1.0896	3.7921	1.8538		3.0889	3.5311	2.4510
H7	2.2025	1.0910	2.1101	2.7289	2.4605	3.0889		2.5768	3.1099
H8	1.0989	2.1622	3.2303	2.0287	4.1469	3.5311	2.5768		1.7942
H9	1.0970	2.1620	2.6536	2.0442	3.7393	2.4510	3.1099	1.7942

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	123.803	C1	C2	H7	115.767
C2	C1	F4	110.006	C2	C1	H8	111.895
C2	C1	H9	112.002	C2	C3	H5	121.707
C2	C3	H6	121.562	C3	C2	H7	120.424
F4	C1	H8	105.875	F4	C1	H9	107.188
H5	C3	H6	116.729

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.078
2	C	-0.097
3	C	-0.766
4	F	-0.444
5	H	0.319
6	H	0.182
7	H	0.315
8	H	0.194
9	H	0.218

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

	x	y	z	Total
	1.629	0.765	0.905	2.014
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.496	-1.274	-2.097
y	-1.274	-23.218	-1.035
z	-2.097	-1.035	-25.257

Traceless
	x	y	z
x	-2.259	-1.274	-2.097
y	-1.274	2.658	-1.035
z	-2.097	-1.035	-0.400

Polar
3z²-r²	-0.799
x²-y²	-3.278
xy	-1.274
xz	-2.097
yz	-1.035

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

	x	y	z
x	8.036	0.196	-0.637
y	0.196	5.806	-0.224
z	-0.637	-0.224	5.381

<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/aug-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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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