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 B3LYP/aug-cc-pVQZ

	hartrees
Energy at 0K	-217.245219
Energy at 298.15K
HF Energy	-217.245219
Nuclear repulsion energy	116.375826

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 B3LYP/aug-cc-pVQZ

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'	3232	3132	4.61	53.11	0.71	0.83
2	A'	3150	3052	3.41	155.10	0.09	0.17
3	A'	3133	3035	10.93	55.01	0.43	0.60
4	A'	3011	2917	33.90	192.45	0.09	0.16
5	A'	1713	1660	6.66	40.04	0.05	0.09
6	A'	1493	1446	4.98	12.90	0.49	0.66
7	A'	1454	1408	4.89	10.83	0.32	0.49
8	A'	1410	1366	10.68	3.07	0.75	0.86
9	A'	1322	1281	0.21	21.04	0.21	0.35
10	A'	1125	1090	46.72	1.39	0.63	0.77
11	A'	1006	974	51.26	4.77	0.66	0.80
12	A'	904	876	2.57	5.85	0.04	0.07
13	A'	611	592	7.55	1.68	0.67	0.80
14	A'	262	254	2.26	1.35	0.42	0.59
15	A"	3041	2946	20.15	87.83	0.75	0.86
16	A"	1264	1224	0.00	3.67	0.75	0.86
17	A"	1047	1014	11.03	1.17	0.75	0.86
18	A"	1021	989	7.67	0.16	0.75	0.86
19	A"	966	936	45.64	2.43	0.75	0.86
20	A"	563	545	11.52	1.19	0.75	0.86
21	A"	174	169	3.10	0.91	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15949.1 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 15453.1 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 B3LYP/aug-cc-pVQZ

A	B	C
0.58274	0.19811	0.15206

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

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.940	-0.209	0.000
C2	0.000	0.950	0.000
C3	1.322	0.866	0.000
F4	-0.267	-1.426	0.000
H5	1.937	1.754	0.000
H6	1.825	-0.090	0.000
H7	-0.491	1.918	0.000
H8	-1.582	-0.190	0.885
H9	-1.582	-0.190	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4922	2.5037	1.3907	3.4823	2.7672	2.1741	1.0937	1.0937
C2	1.4922		1.3243	2.3912	2.0968	2.1008	1.0853	2.1416	2.1416
C3	2.5037	1.3243		2.7885	1.0804	1.0805	2.0958	3.2141	3.2141
F4	1.3907	2.3912	2.7885		3.8689	2.4820	3.3518	2.0104	2.0104
H5	3.4823	2.0968	1.0804	3.8689		1.8476	2.4329	4.1165	4.1165
H6	2.7672	2.1008	1.0805	2.4820	1.8476		3.0654	3.5218	3.5218
H7	2.1741	1.0853	2.0958	3.3518	2.4329	3.0654		2.5335	2.5335
H8	1.0937	2.1416	3.2141	2.0104	4.1165	3.5218	2.5335		1.7693
H9	1.0937	2.1416	3.2141	2.0104	4.1165	3.5218	2.5335	1.7693

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	125.374	C1	C2	H7	114.092
C2	C1	F4	112.037	C2	C1	H8	110.886
C2	C1	H9	110.886	C2	C3	H5	121.045
C2	C3	H6	121.424	C3	C2	H7	120.534
F4	C1	H8	107.437	F4	C1	H9	107.437
H5	C3	H6	117.532

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	0.219
2	C	-0.514
3	C	-0.879
4	F	-0.625
5	H	0.394
6	H	0.378
7	H	0.479
8	H	0.274
9	H	0.274

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

	x	y	z	Total
	-0.919	1.541	0.000	1.794
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.500	-0.284	0.000
y	-0.284	-25.901	0.000
z	0.000	0.000	-25.434

Traceless
	x	y	z
x	4.167	-0.284	0.000
y	-0.284	-2.433	0.000
z	0.000	0.000	-1.734

Polar
3z²-r²	-3.468
x²-y²	4.400
xy	-0.284
xz	0.000
yz	0.000

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

	x	y	z
x	7.571	0.374	0.000
y	0.374	5.800	0.000
z	0.000	0.000	4.804

<r²> (average value of r²) Å²

<r²>	80.795
(<r²>)^1/2	8.989

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVQZ

	hartrees
Energy at 0K	-217.245227
Energy at 298.15K
HF Energy	-217.245227
Nuclear repulsion energy	114.172826

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 B3LYP/aug-cc-pVQZ

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	3215	3115	10.14	63.20	0.59	0.74
2	A	3147	3049	5.83	118.19	0.22	0.36
3	A	3131	3034	8.88	80.37	0.09	0.17
4	A	3079	2983	18.46	65.86	0.67	0.80
5	A	3028	2934	30.23	142.40	0.08	0.15
6	A	1709	1656	0.72	42.10	0.06	0.12
7	A	1504	1457	3.73	3.89	0.60	0.75
8	A	1465	1420	14.74	11.10	0.43	0.60
9	A	1388	1345	12.78	3.56	0.23	0.38
10	A	1323	1282	0.06	16.25	0.28	0.44
11	A	1264	1225	4.55	7.51	0.64	0.78
12	A	1182	1145	2.51	0.96	0.61	0.76
13	A	1034	1002	11.03	1.08	0.75	0.86
14	A	1014	982	131.63	7.45	0.58	0.73
15	A	988	957	12.46	1.50	0.21	0.34
16	A	976	946	51.60	2.02	0.46	0.63
17	A	932	903	5.41	4.06	0.11	0.19
18	A	660	639	7.32	1.63	0.25	0.40
19	A	436	423	2.33	3.75	0.30	0.46
20	A	334	324	7.80	1.22	0.74	0.85
21	A	115	111	1.04	2.58	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15961.4 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 15465.0 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 B3LYP/aug-cc-pVQZ

A	B	C
0.92470	0.14207	0.13794

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

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.431	0.325
C2	0.649	-0.374	0.254
C3	1.796	0.090	-0.221
F4	-1.642	-0.228	-0.351
H5	2.693	-0.513	-0.229
H6	1.881	1.096	-0.614
H7	0.581	-1.386	0.636
H8	-0.939	0.558	1.357
H9	-0.479	1.411	-0.135

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4905	2.4845	1.4032	3.4736	2.7381	2.1913	1.0922	1.0902
C2	1.4905		1.3256	2.3735	2.1051	2.1051	1.0843	2.1463	2.1470
C3	2.4845	1.3256		3.4549	1.0810	1.0829	2.0957	3.1921	2.6319
F4	1.4032	2.3735	3.4549		4.3459	3.7722	2.6941	2.0070	2.0214
H5	3.4736	2.1051	1.0810	4.3459		1.8427	2.4440	4.1053	3.7110
H6	2.7381	2.1051	1.0829	3.7722	1.8427		3.0683	3.4824	2.4283
H7	2.1913	1.0843	2.0957	2.6941	2.4440	3.0683		2.5706	3.0893
H8	1.0922	2.1463	3.1921	2.0070	4.1053	3.4824	2.5706		1.7793
H9	1.0902	2.1470	2.6319	2.0214	3.7110	2.4283	3.0893	1.7793

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	123.729	C1	C2	H7	115.758
C2	C1	F4	110.184	C2	C1	H8	111.479
C2	C1	H9	111.660	C2	C3	H5	121.694
C2	C3	H6	121.536	C3	C2	H7	120.505
F4	C1	H8	106.413	F4	C1	H9	107.666
H5	C3	H6	116.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	0.130
2	C	-0.434
3	C	-0.937
4	F	-0.628
5	H	0.415
6	H	0.365
7	H	0.504
8	H	0.296
9	H	0.289

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

	x	y	z	Total
	1.583	0.768	0.888	1.971
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.165	-1.229	-2.061
y	-1.229	-22.868	-1.032
z	-2.061	-1.032	-25.054

Traceless
	x	y	z
x	-2.204	-1.229	-2.061
y	-1.229	2.742	-1.032
z	-2.061	-1.032	-0.538

Polar
3z²-r²	-1.075
x²-y²	-3.297
xy	-1.229
xz	-2.061
yz	-1.032

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

	x	y	z
x	7.608	0.226	-0.619
y	0.226	5.564	-0.216
z	-0.619	-0.216	5.145

<r²> (average value of r²) Å²

<r²>	89.263
(<r²>)^1/2	9.448

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

using model chemistry: B3LYP/aug-cc-pVQZ

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: B3LYP/aug-cc-pVQZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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