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 B3LYP/6-311G*

	hartrees
Energy at 0K	-217.192966
Energy at 298.15K
HF Energy	-217.192966
Nuclear repulsion energy	116.288545

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/6-311G*

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'	3234	3125	10.65	57.33	0.73	0.84
2	A'	3151	3045	6.03	147.35	0.14	0.25
3	A'	3133	3027	17.83	50.63	0.52	0.68
4	A'	3017	2915	44.82	172.05	0.12	0.21
5	A'	1724	1666	4.52	18.34	0.12	0.22
6	A'	1514	1463	3.42	16.89	0.59	0.74
7	A'	1455	1406	5.81	10.76	0.50	0.67
8	A'	1427	1379	14.23	9.44	0.71	0.83
9	A'	1324	1279	0.11	17.57	0.33	0.49
10	A'	1129	1091	42.68	2.03	0.75	0.85
11	A'	1012	978	49.03	4.84	0.70	0.82
12	A'	909	878	2.37	3.53	0.12	0.22
13	A'	612	591	6.47	1.86	0.74	0.85
14	A'	267	258	2.46	1.22	0.53	0.69
15	A"	3049	2946	40.73	101.93	0.75	0.86
16	A"	1269	1226	0.01	9.26	0.75	0.86
17	A"	1049	1014	10.75	0.88	0.75	0.86
18	A"	1022	988	14.09	0.15	0.75	0.86
19	A"	946	914	48.33	1.03	0.75	0.86
20	A"	560	541	11.56	7.73	0.75	0.86
21	A"	176	170	2.90	4.27	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15988.0 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 15449.2 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 B3LYP/6-311G*

A	B	C
0.57778	0.19914	0.15234

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.207	0.000
C2	0.000	0.955	0.000
C3	1.323	0.854	0.000
F4	-0.266	-1.422	0.000
H5	1.957	1.734	0.000
H6	1.815	-0.112	0.000
H7	-0.484	1.931	0.000
H8	-1.587	-0.186	0.887
H9	-1.587	-0.186	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4957	2.5018	1.3908	3.4889	2.7588	2.1861	1.0968	1.0968
C2	1.4957		1.3270	2.3917	2.1063	2.1048	1.0893	2.1462	2.1462
C3	2.5018	1.3270		2.7765	1.0843	1.0838	2.1031	3.2154	3.2154
F4	1.3908	2.3917	2.7765		3.8608	2.4593	3.3599	2.0149	2.0149
H5	3.4889	2.1063	1.0843	3.8608		1.8515	2.4482	4.1270	4.1270
H6	2.7588	2.1048	1.0838	2.4593	1.8515		3.0746	3.5163	3.5163
H7	2.1861	1.0893	2.1031	3.3599	2.4482	3.0746		2.5464	2.5464
H8	1.0968	2.1462	3.2154	2.0149	4.1270	3.5163	2.5464		1.7741
H9	1.0968	2.1462	3.2154	2.0149	4.1270	3.5163	2.5464	1.7741

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	124.722	C1	C2	H7	114.585
C2	C1	F4	111.857	C2	C1	H8	110.826
C2	C1	H9	110.826	C2	C3	H5	121.410
C2	C3	H6	121.302	C3	C2	H7	120.693
F4	C1	H8	107.601	F4	C1	H9	107.601
H5	C3	H6	117.288

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.087
2	C	-0.252
3	C	-0.405
4	F	-0.274
5	H	0.206
6	H	0.217
7	H	0.193
8	H	0.201
9	H	0.201

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

	x	y	z	Total
	-0.910	1.515	0.000	1.767
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.197	-0.345	0.000
y	-0.345	-25.372	0.000
z	0.000	0.000	-25.248

Traceless
	x	y	z
x	4.113	-0.345	0.000
y	-0.345	-2.149	0.000
z	0.000	0.000	-1.964

Polar
3z²-r²	-3.928
x²-y²	4.175
xy	-0.345
xz	0.000
yz	0.000

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

	x	y	z
x	6.866	0.275	0.000
y	0.275	4.748	0.000
z	0.000	0.000	3.262

<r²> (average value of r²) Å²

<r²>	80.516
(<r²>)^1/2	8.973

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-217.191943
Energy at 298.15K
HF Energy	-217.191943
Nuclear repulsion energy	113.943481

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/6-311G*

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	3214	3106	19.82	67.69	0.60	0.75
2	A	3147	3041	10.11	119.25	0.27	0.43
3	A	3129	3024	15.67	70.79	0.15	0.26
4	A	3084	2980	31.29	75.09	0.70	0.82
5	A	3032	2930	43.47	127.77	0.12	0.21
6	A	1720	1662	0.64	18.92	0.14	0.25
7	A	1517	1466	2.09	7.72	0.69	0.81
8	A	1473	1423	19.83	10.69	0.60	0.75
9	A	1407	1359	15.24	4.80	0.54	0.70
10	A	1323	1278	0.11	13.67	0.39	0.56
11	A	1274	1231	3.95	14.27	0.71	0.83
12	A	1186	1146	2.01	1.27	0.75	0.86
13	A	1034	999	20.17	0.98	0.49	0.66
14	A	1028	993	125.56	5.63	0.66	0.80
15	A	990	957	3.96	0.77	0.25	0.41
16	A	957	925	53.80	0.94	0.54	0.70
17	A	933	902	4.20	2.66	0.16	0.27
18	A	652	630	7.78	4.40	0.62	0.77
19	A	438	423	2.84	4.49	0.48	0.65
20	A	329	318	7.31	3.44	0.75	0.86
21	A	117	113	1.15	5.93	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15991.8 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 15452.8 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/6-311G*

A	B	C
0.94335	0.14109	0.13621

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.444	0.303
C2	0.646	-0.370	0.245
C3	1.809	0.082	-0.210
F4	-1.653	-0.236	-0.332
H5	2.703	-0.532	-0.207
H6	1.918	1.091	-0.601
H7	0.559	-1.387	0.623
H8	-0.922	0.611	1.338
H9	-0.480	1.410	-0.193

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4935	2.4944	1.4015	3.4862	2.7568	2.1927	1.0955	1.0935
C2	1.4935		1.3286	2.3740	2.1121	2.1136	1.0882	2.1489	2.1516
C3	2.4944	1.3286		3.4790	1.0847	1.0868	2.1015	3.1840	2.6464
F4	1.4015	2.3740	3.4790		4.3678	3.8188	2.6700	2.0102	2.0260
H5	3.4862	2.1121	1.0847	4.3678		1.8456	2.4525	4.1030	3.7288
H6	2.7568	2.1136	1.0868	3.8188	1.8456		3.0795	3.4723	2.4531
H7	2.1927	1.0882	2.1015	2.6700	2.4525	3.0795		2.5878	3.0933
H8	1.0955	2.1489	3.1840	2.0102	4.1030	3.4723	2.5878		1.7834
H9	1.0935	2.1516	2.6464	2.0260	3.7288	2.4531	3.0933	1.7834

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	124.119	C1	C2	H7	115.387
C2	C1	F4	110.135	C2	C1	H8	111.265
C2	C1	H9	111.609	C2	C3	H5	121.808
C2	C3	H6	121.788	C3	C2	H7	120.486
F4	C1	H8	106.589	F4	C1	H9	107.949
H5	C3	H6	116.404

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.109
2	C	-0.200
3	C	-0.419
4	F	-0.282
5	H	0.213
6	H	0.205
7	H	0.202
8	H	0.195
9	H	0.195

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

	x	y	z	Total
	1.527	0.775	0.846	1.910
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.811	-1.146	-1.826
y	-1.146	-22.486	-1.017
z	-1.826	-1.017	-24.815

Traceless
	x	y	z
x	-2.160	-1.146	-1.826
y	-1.146	2.827	-1.017
z	-1.826	-1.017	-0.667

Polar
3z²-r²	-1.333
x²-y²	-3.324
xy	-1.146
xz	-1.826
yz	-1.017

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

	x	y	z
x	6.629	0.202	-0.850
y	0.202	4.642	-0.495
z	-0.850	-0.495	3.668

<r²> (average value of r²) Å²

<r²>	89.621
(<r²>)^1/2	9.467

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

using model chemistry: B3LYP/6-311G*

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/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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