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 TPSSh/6-311+G(3df,2p)

	hartrees
Energy at 0K	-217.220897
Energy at 298.15K
HF Energy	-217.220897
Nuclear repulsion energy	116.361053

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 TPSSh/6-311+G(3df,2p)

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'	3228	3228	6.43	54.87	0.71	0.83
2	A'	3146	3146	4.37	164.31	0.11	0.19
3	A'	3128	3128	12.81	46.30	0.51	0.68
4	A'	3007	3007	36.19	180.57	0.10	0.18
5	A'	1706	1706	6.07	37.38	0.04	0.09
6	A'	1498	1498	3.63	13.64	0.52	0.68
7	A'	1454	1454	4.74	10.33	0.35	0.52
8	A'	1406	1406	10.99	3.38	0.75	0.86
9	A'	1318	1318	0.25	19.74	0.22	0.36
10	A'	1121	1121	49.51	1.50	0.64	0.78
11	A'	1001	1001	46.34	5.09	0.67	0.80
12	A'	904	904	2.26	5.76	0.04	0.07
13	A'	603	603	6.88	1.69	0.69	0.82
14	A'	253	253	2.21	1.32	0.44	0.61
15	A"	3040	3040	22.79	89.75	0.75	0.86
16	A"	1259	1259	0.01	3.92	0.75	0.86
17	A"	1043	1043	13.91	0.90	0.75	0.86
18	A"	1023	1023	8.98	0.10	0.75	0.86
19	A"	962	962	42.48	2.64	0.75	0.86
20	A"	556	556	11.44	1.34	0.75	0.86
21	A"	174	174	2.98	0.84	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15915.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15915.0 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 TPSSh/6-311+G(3df,2p)

A	B	C
0.57858	0.19934	0.15252

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

Geometric Data calculated at TPSSh/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.943	-0.205	0.000
C2	0.000	0.952	0.000
C3	1.324	0.855	0.000
F4	-0.266	-1.420	0.000
H5	1.950	1.738	0.000
H6	1.817	-0.109	0.000
H7	-0.485	1.925	0.000
H8	-1.585	-0.191	0.888
H9	-1.585	-0.191	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4934	2.5029	1.3910	3.4855	2.7618	2.1796	1.0955	1.0955
C2	1.4934		1.3274	2.3877	2.1024	2.1040	1.0873	2.1464	2.1464
C3	2.5029	1.3274		2.7758	1.0825	1.0826	2.1020	3.2160	3.2160
F4	1.3910	2.3877	2.7758		3.8584	2.4615	3.3531	2.0102	2.0102
H5	3.4855	2.1024	1.0825	3.8584		1.8516	2.4425	4.1237	4.1237
H6	2.7618	2.1040	1.0826	2.4615	1.8516		3.0721	3.5168	3.5168
H7	2.1796	1.0873	2.1020	3.3531	2.4425	3.0721		2.5446	2.5446
H8	1.0955	2.1464	3.2160	2.0102	4.1237	3.5168	2.5446		1.7754
H9	1.0955	2.1464	3.2160	2.0102	4.1237	3.5168	2.5446	1.7754

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	124.962	C1	C2	H7	114.328
C2	C1	F4	111.695	C2	C1	H8	111.068
C2	C1	H9	111.068	C2	C3	H5	121.140
C2	C3	H6	121.300	C3	C2	H7	120.710
F4	C1	H8	107.288	F4	C1	H9	107.288
H5	C3	H6	117.560

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.387
2	C	-0.130
3	C	-0.221
4	F	-0.474
5	H	0.098
6	H	0.100
7	H	0.064
8	H	0.088
9	H	0.088

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

	x	y	z	Total
	-0.911	1.517	0.000	1.770
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.473	0.364	0.000
y	0.364	5.690	0.000
z	0.000	0.000	4.705

<r²> (average value of r²) Å²

<r²>	80.502
(<r²>)^1/2	8.972

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at TPSSh/6-311+G(3df,2p)

	hartrees
Energy at 0K	-217.220844
Energy at 298.15K
HF Energy	-217.220844
Nuclear repulsion energy	114.078361

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 TPSSh/6-311+G(3df,2p)

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	3210	3210	13.23	65.90	0.58	0.73
2	A	3145	3145	6.42	120.52	0.23	0.37
3	A	3125	3125	11.03	76.09	0.11	0.19
4	A	3077	3077	20.79	68.03	0.69	0.82
5	A	3024	3024	32.33	134.55	0.09	0.16
6	A	1702	1702	0.62	40.19	0.06	0.12
7	A	1510	1510	3.44	3.89	0.66	0.79
8	A	1466	1466	13.13	11.50	0.45	0.62
9	A	1384	1384	13.59	4.04	0.25	0.40
10	A	1319	1319	0.09	15.19	0.29	0.45
11	A	1260	1260	4.12	7.94	0.64	0.78
12	A	1181	1181	2.55	1.13	0.62	0.76
13	A	1034	1034	11.56	0.60	0.74	0.85
14	A	1013	1013	140.32	7.57	0.56	0.72
15	A	984	984	5.29	1.79	0.12	0.22
16	A	975	975	49.65	2.34	0.56	0.72
17	A	924	924	3.85	3.88	0.12	0.21
18	A	657	657	7.19	1.63	0.28	0.43
19	A	425	425	2.41	3.58	0.32	0.49
20	A	323	323	7.74	1.21	0.73	0.84
21	A	116	116	1.00	2.51	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15926.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15926.6 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 TPSSh/6-311+G(3df,2p)

A	B	C
0.91828	0.14211	0.13805

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

Geometric Data calculated at TPSSh/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.428	0.331
C2	0.648	-0.380	0.253
C3	1.795	0.094	-0.222
F4	-1.641	-0.224	-0.355
H5	2.697	-0.505	-0.237
H6	1.874	1.105	-0.607
H7	0.582	-1.396	0.630
H8	-0.946	0.544	1.364
H9	-0.477	1.413	-0.124

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4916	2.4840	1.4039	3.4770	2.7346	2.1962	1.0941	1.0921
C2	1.4916		1.3288	2.3729	2.1109	2.1092	1.0861	2.1505	2.1497
C3	2.4840	1.3288		3.4527	1.0832	1.0851	2.1017	3.1979	2.6291
F4	1.4039	2.3729	3.4527		4.3485	3.7662	2.6988	2.0066	2.0216
H5	3.4770	2.1109	1.0832	4.3485		1.8459	2.4535	4.1148	3.7106
H6	2.7346	2.1092	1.0851	3.7662	1.8459		3.0752	3.4858	2.4202
H7	2.1962	1.0861	2.1017	2.6988	2.4535	3.0752		2.5759	3.0954
H8	1.0941	2.1505	3.1979	2.0066	4.1148	3.4858	2.5759		1.7854
H9	1.0921	2.1497	2.6291	2.0216	3.7106	2.4202	3.0954	1.7854

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	123.361	C1	C2	H7	115.974
C2	C1	F4	110.038	C2	C1	H8	111.627
C2	C1	H9	111.687	C2	C3	H5	121.803
C2	C3	H6	121.477	C3	C2	H7	120.656
F4	C1	H8	106.229	F4	C1	H9	107.525
H5	C3	H6	116.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.344
2	C	-0.034
3	C	-0.266
4	F	-0.454
5	H	0.098
6	H	0.087
7	H	0.065
8	H	0.086
9	H	0.073

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

	x	y	z	Total
	1.564	0.751	0.886	1.948
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.556	0.239	-0.612
y	0.239	5.446	-0.210
z	-0.612	-0.210	5.042

<r²> (average value of r²) Å²

<r²>	89.141
(<r²>)^1/2	9.441

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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: TPSSh/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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