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 PBEPBE/6-311G*

	hartrees
Energy at 0K	-216.927491
Energy at 298.15K
HF Energy	-216.927491
Nuclear repulsion energy	115.791682

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 PBEPBE/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'	3170	3137	9.88	59.33	0.72	0.84
2	A'	3085	3053	4.98	149.84	0.14	0.24
3	A'	3067	3035	17.46	53.82	0.49	0.66
4	A'	2935	2905	45.58	187.70	0.11	0.21
5	A'	1676	1659	5.49	18.92	0.13	0.22
6	A'	1458	1443	5.03	18.05	0.56	0.72
7	A'	1404	1390	5.55	12.69	0.50	0.67
8	A'	1373	1359	12.06	12.10	0.70	0.82
9	A'	1279	1266	0.04	16.37	0.33	0.49
10	A'	1097	1085	44.27	2.09	0.75	0.86
11	A'	982	972	43.24	4.90	0.69	0.82
12	A'	894	884	2.16	2.65	0.13	0.23
13	A'	596	589	4.95	1.81	0.74	0.85
14	A'	258	255	2.11	1.24	0.51	0.68
15	A"	2967	2937	38.70	110.89	0.75	0.86
16	A"	1224	1211	0.02	9.86	0.75	0.86
17	A"	1007	997	6.44	0.65	0.75	0.86
18	A"	986	976	18.43	0.18	0.75	0.86
19	A"	894	885	45.88	0.67	0.75	0.86
20	A"	537	532	12.17	7.76	0.75	0.86
21	A"	178	176	2.56	4.34	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15533.6 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 15372.0 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 PBEPBE/6-311G*

A	B	C
0.57148	0.19802	0.15131

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.944	-0.203	0.000
C2	0.000	0.958	0.000
C3	1.331	0.852	0.000
F4	-0.271	-1.426	0.000
H5	1.974	1.735	0.000
H6	1.819	-0.126	0.000
H7	-0.485	1.943	0.000
H8	-1.596	-0.176	0.893
H9	-1.596	-0.176	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4961	2.5077	1.3962	3.5025	2.7636	2.1943	1.1067	1.1067
C2	1.4961		1.3355	2.3996	2.1211	2.1170	1.0977	2.1523	2.1523
C3	2.5077	1.3355		2.7853	1.0922	1.0922	2.1185	3.2289	3.2289
F4	1.3962	2.3996	2.7853		3.8774	2.4616	3.3759	2.0292	2.0292
H5	3.5025	2.1211	1.0922	3.8774		1.8672	2.4670	4.1467	4.1467
H6	2.7636	2.1170	1.0922	2.4616	1.8672		3.0958	3.5304	3.5304
H7	2.1943	1.0977	2.1185	3.3759	2.4670	3.0958		2.5541	2.5541
H8	1.1067	2.1523	3.2289	2.0292	4.1467	3.5304	2.5541		1.7868
H9	1.1067	2.1523	3.2289	2.0292	4.1467	3.5304	2.5541	1.7868

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	124.558	C1	C2	H7	114.682
C2	C1	F4	112.084	C2	C1	H8	110.679
C2	C1	H9	110.679	C2	C3	H5	121.462
C2	C3	H6	121.060	C3	C2	H7	120.759
F4	C1	H8	107.781	F4	C1	H9	107.781
H5	C3	H6	117.478

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.134
2	C	-0.249
3	C	-0.410
4	F	-0.239
5	H	0.208
6	H	0.216
7	H	0.193
8	H	0.207
9	H	0.207

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

	x	y	z	Total
	-0.895	1.398	0.000	1.660
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.304	-0.360	0.000
y	-0.360	-25.136	0.000
z	0.000	0.000	-25.316

Traceless
	x	y	z
x	3.922	-0.360	0.000
y	-0.360	-1.826	0.000
z	0.000	0.000	-2.096

Polar
3z²-r²	-4.192
x²-y²	3.832
xy	-0.360
xz	0.000
yz	0.000

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

	x	y	z
x	7.078	0.330	0.000
y	0.330	4.962	0.000
z	0.000	0.000	3.348

<r²> (average value of r²) Å²

<r²>	80.990
(<r²>)^1/2	8.999

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-216.926249
Energy at 298.15K
HF Energy	-216.926249
Nuclear repulsion energy	113.409404

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 PBEPBE/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	3150	3117	18.59	70.75	0.60	0.75
2	A	3080	3048	9.59	128.91	0.26	0.42
3	A	3062	3031	15.43	69.60	0.14	0.25
4	A	3004	2973	32.74	80.27	0.70	0.82
5	A	2951	2921	43.84	138.34	0.11	0.20
6	A	1672	1654	0.77	19.29	0.15	0.26
7	A	1462	1447	2.48	8.68	0.65	0.79
8	A	1422	1407	18.19	11.53	0.60	0.75
9	A	1356	1342	12.89	5.53	0.58	0.73
10	A	1280	1266	0.19	12.41	0.41	0.58
11	A	1229	1217	3.84	14.30	0.71	0.83
12	A	1152	1140	1.65	1.19	0.75	0.86
13	A	1002	992	55.24	3.01	0.53	0.69
14	A	991	980	86.52	3.47	0.70	0.82
15	A	962	952	3.90	0.83	0.20	0.33
16	A	911	902	45.24	1.41	0.22	0.36
17	A	905	895	6.55	1.78	0.27	0.43
18	A	633	626	7.87	4.26	0.63	0.78
19	A	425	421	2.91	4.69	0.50	0.66
20	A	315	311	6.66	3.69	0.75	0.86
21	A	116	115	0.90	5.84	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15539.4 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 15377.8 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 PBEPBE/6-311G*

A	B	C
0.93343	0.13996	0.13519

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.442	0.307
C2	0.645	-0.374	0.245
C3	1.816	0.083	-0.212
F4	-1.661	-0.234	-0.335
H5	2.717	-0.536	-0.209
H6	1.923	1.101	-0.601
H7	0.558	-1.399	0.622
H8	-0.922	0.606	1.353
H9	-0.473	1.421	-0.186

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4941	2.5018	1.4085	3.5010	2.7656	2.2006	1.1053	1.1032
C2	1.4941		1.3371	2.3820	2.1270	2.1267	1.0967	2.1548	2.1576
C3	2.5018	1.3371		3.4935	1.0929	1.0951	2.1161	3.1965	2.6515
F4	1.4085	2.3820	3.4935		4.3899	3.8336	2.6826	2.0250	2.0418
H5	3.5010	2.1270	1.0929	4.3899		1.8609	2.4700	4.1212	3.7423
H6	2.7656	2.1267	1.0951	3.8336	1.8609		3.1007	3.4864	2.4529
H7	2.2006	1.0967	2.1161	2.6826	2.4700	3.1007		2.5970	3.1094
H8	1.1053	2.1548	3.1965	2.0250	4.1212	3.4864	2.5970		1.7977
H9	1.1032	2.1576	2.6515	2.0418	3.7423	2.4529	3.1094	1.7977

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	124.080	C1	C2	H7	115.440
C2	C1	F4	110.266	C2	C1	H8	111.106
C2	C1	H9	111.463	C2	C3	H5	121.844
C2	C3	H6	121.625	C3	C2	H7	120.472
F4	C1	H8	106.712	F4	C1	H9	108.155
H5	C3	H6	116.530

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.154
2	C	-0.197
3	C	-0.421
4	F	-0.249
5	H	0.215
6	H	0.206
7	H	0.200
8	H	0.201
9	H	0.199

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

	x	y	z	Total
	1.429	0.708	0.804	1.786
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.599	-1.073	-1.742
y	-1.073	-22.507	-1.001
z	-1.742	-1.001	-24.860

Traceless
	x	y	z
x	-1.916	-1.073	-1.742
y	-1.073	2.722	-1.001
z	-1.742	-1.001	-0.806

Polar
3z²-r²	-1.613
x²-y²	-3.092
xy	-1.073
xz	-1.742
yz	-1.001

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

	x	y	z
x	6.874	0.149	-0.858
y	0.149	4.816	-0.500
z	-0.858	-0.500	3.762

<r²> (average value of r²) Å²

<r²>	90.210
(<r²>)^1/2	9.498

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

using model chemistry: PBEPBE/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: PBEPBE/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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