CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	C1 gauche	¹A

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-218.327289
Energy at 298.15K	-218.335076
HF Energy	-218.327289
Nuclear repulsion energy	128.347620

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 M06-2X/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3144	22.55
2	A'	3073	3073	63.42
3	A'	3064	3064	2.03
4	A'	3055	3055	13.37
5	A'	1541	1541	5.70
6	A'	1527	1527	6.32
7	A'	1512	1512	0.20
8	A'	1461	1461	19.96
9	A'	1431	1431	3.82
10	A'	1343	1343	0.36
11	A'	1154	1154	5.53
12	A'	1111	1111	107.86
13	A'	1061	1061	3.80
14	A'	908	908	9.89
15	A'	457	457	7.05
16	A'	268	268	3.73
17	A"	3135	3135	79.26
18	A"	3118	3118	0.39
19	A"	3100	3100	2.33
20	A"	1524	1524	10.20
21	A"	1335	1335	0.01
22	A"	1288	1288	1.02
23	A"	1205	1205	1.80
24	A"	894	894	2.25
25	A"	763	763	1.77
26	A"	221	221	0.03
27	A"	106	106	3.43

Unscaled Zero Point Vibrational Energy (zpe) 21398.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21398.2 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 M06-2X/6-311G*

A	B	C
0.90977	0.12577	0.11779

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.127	-0.780	0.000
C2	0.000	0.727	0.000
C3	-1.463	1.161	0.000
F4	1.464	-1.141	0.000
H5	-0.335	-1.217	0.890
H6	-0.335	-1.217	-0.890
H7	0.518	1.119	-0.879
H8	0.518	1.119	0.879
H9	-1.552	2.248	0.000
H10	-1.988	0.786	-0.882
H11	-1.988	0.786	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5122	2.5094	1.3847	1.0944	1.0944	2.1293	2.1293	3.4625	2.7759	2.7759
C2	1.5122		1.5261	2.3733	2.1643	2.1643	1.0933	1.0933	2.1732	2.1757	2.1757
C3	2.5094	1.5261		3.7240	2.7785	2.7785	2.1680	2.1680	1.0905	1.0930	1.0930
F4	1.3847	2.3733	3.7240		2.0091	2.0091	2.6033	2.6033	4.5369	4.0508	4.0508
H5	1.0944	2.1643	2.7785	2.0091		1.7806	3.0527	2.4878	3.7789	3.1444	2.5970
H6	1.0944	2.1643	2.7785	2.0091	1.7806		2.4878	3.0527	3.7789	2.5970	3.1444
H7	2.1293	1.0933	2.1680	2.6033	3.0527	2.4878		1.7579	2.5165	2.5282	3.0813
H8	2.1293	1.0933	2.1680	2.6033	2.4878	3.0527	1.7579		2.5165	3.0813	2.5282
H9	3.4625	2.1732	1.0905	4.5369	3.7789	3.7789	2.5165	2.5165		1.7620	1.7620
H10	2.7759	2.1757	1.0930	4.0508	3.1444	2.5970	2.5282	3.0813	1.7620		1.7650
H11	2.7759	2.1757	1.0930	4.0508	2.5970	3.1444	3.0813	2.5282	1.7620	1.7650

picture of 1-Fluoropropane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.358	C1	C2	H7	108.542
C1	C2	H8	108.542	C2	C1	F4	109.940
C2	C1	H5	111.250	C2	C1	H6	111.250
C2	C3	H9	111.219	C2	C3	H10	111.267
C2	C3	H11	111.267	C3	C2	H7	110.627
C3	C2	H8	110.627	F4	C1	H5	107.696
F4	C1	H6	107.696	H5	C1	H6	108.877
H7	C2	H8	107.009	H9	C3	H10	107.606
H9	C3	H11	107.606	H10	C3	H11	107.690

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.087
2	C	-0.511
3	C	-0.687
4	F	-0.289
5	H	0.203
6	H	0.203
7	H	0.237
8	H	0.237
9	H	0.240
10	H	0.227
11	H	0.227

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

	x	y	z	Total
	-1.792	0.773	0.000	1.952
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.692	2.241	0.000
y	2.241	-26.107	0.000
z	0.000	0.000	-24.744

Traceless
	x	y	z
x	-3.266	2.241	0.000
y	2.241	0.611	0.000
z	0.000	0.000	2.655

Polar
3z²-r²	5.310
x²-y²	-2.585
xy	2.241
xz	0.000
yz	0.000

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

	x	y	z
x	5.347	-0.257	0.000
y	-0.257	5.282	0.000
z	0.000	0.000	4.813

<r²> (average value of r²) Å²

<r²>	102.942
(<r²>)^1/2	10.146

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-218.328180
Energy at 298.15K
HF Energy	-218.328180
Nuclear repulsion energy	130.915025

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 M06-2X/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3159	19.93
2	A	3143	3143	45.36
3	A	3130	3130	38.07
4	A	3112	3112	13.59
5	A	3076	3076	34.87
6	A	3073	3073	22.37
7	A	3068	3068	14.68
8	A	1539	1539	2.76
9	A	1531	1531	10.40
10	A	1520	1520	9.21
11	A	1495	1495	3.80
12	A	1449	1449	13.14
13	A	1430	1430	6.88
14	A	1393	1393	0.59
15	A	1318	1318	2.05
16	A	1293	1293	1.71
17	A	1192	1192	1.81
18	A	1145	1145	34.01
19	A	1116	1116	38.93
20	A	1005	1005	37.16
21	A	935	935	3.43
22	A	897	897	3.93
23	A	780	780	0.61
24	A	488	488	3.99
25	A	323	323	1.21
26	A	227	227	1.82
27	A	137	137	2.73

Unscaled Zero Point Vibrational Energy (zpe) 21488.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21488.0 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 M06-2X/6-311G*

A	B	C
0.47994	0.17426	0.14585

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.799	0.513	0.296
C2	-0.591	0.667	-0.280
C3	-1.508	-0.485	0.118
F4	1.367	-0.662	-0.173
H5	1.455	1.336	0.000
H6	0.773	0.449	1.388
H7	-0.511	0.728	-1.369
H8	-1.001	1.623	0.065
H9	-2.500	-0.374	-0.321
H10	-1.093	-1.436	-0.218
H11	-1.625	-0.536	1.204

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5128	2.5201	1.3878	1.0927	1.0944	2.1298	2.1271	3.4720	2.7644	2.7932
C2	1.5128		1.5255	2.3698	2.1708	2.1658	1.0940	1.0948	2.1751	2.1631	2.1723
C3	2.5201	1.5255		2.8954	3.4797	2.7723	2.1631	2.1686	1.0911	1.0907	1.0932
F4	1.3878	2.3698	2.8954		2.0076	2.0067	2.6253	3.2995	3.8812	2.5788	3.2965
H5	1.0927	2.1708	3.4797	2.0076		1.7830	2.4717	2.4736	4.3211	3.7708	3.7999
H6	1.0944	2.1658	2.7723	2.0067	1.7830		3.0544	2.5054	3.7830	3.1001	2.5984
H7	2.1298	1.0940	2.1631	2.6253	2.4717	3.0544		1.7592	2.5044	2.5192	3.0759
H8	2.1271	1.0948	2.1686	3.2995	2.4736	2.5054	1.7592		2.5266	3.0729	2.5196
H9	3.4720	2.1751	1.0911	3.8812	4.3211	3.7830	2.5044	2.5266		1.7664	1.7659
H10	2.7644	2.1631	1.0907	2.5788	3.7708	3.1001	2.5192	3.0729	1.7664		1.7654
H11	2.7932	2.1723	1.0932	3.2965	3.7999	2.5984	3.0759	2.5196	1.7659	1.7654

picture of 1-Fluoropropane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.081	C1	C2	H7	108.502
C1	C2	H8	108.245	C2	C1	F4	109.495
C2	C1	H5	111.838	C2	C1	H6	111.332
C2	C3	H9	111.380	C2	C3	H10	110.435
C2	C3	H11	111.020	C3	C2	H7	110.247
C3	C2	H8	110.628	F4	C1	H5	107.470
F4	C1	H6	107.301	H5	C1	H6	109.228
H7	C2	H8	106.970	H9	C3	H10	108.117
H9	C3	H11	107.892	H10	C3	H11	107.864

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.109
2	C	-0.506
3	C	-0.676
4	F	-0.290
5	H	0.215
6	H	0.205
7	H	0.237
8	H	0.225
9	H	0.232
10	H	0.245
11	H	0.222

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

	x	y	z	Total
	-0.937	1.526	0.489	1.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.113	1.793	0.664
y	1.793	-25.671	0.038
z	0.664	0.038	-24.947

Traceless
	x	y	z
x	-1.804	1.793	0.664
y	1.793	0.358	0.038
z	0.664	0.038	1.446

Polar
3z²-r²	2.891
x²-y²	-1.442
xy	1.793
xz	0.664
yz	0.038

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

	x	y	z
x	5.409	0.253	0.050
y	0.253	5.088	-0.039
z	0.050	-0.039	4.926

<r²> (average value of r²) Å²

<r²>	90.654
(<r²>)^1/2	9.521

All results from a given calculation for CH₂FCH₂CH₃ (1-Fluoropropane)

using model chemistry: M06-2X/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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All results from a given calculation for CH2FCH2CH3 (1-Fluoropropane)

using model chemistry: M06-2X/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

All results from a given calculation for CH₂FCH₂CH₃ (1-Fluoropropane)