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 mPW1PW91/STO-3G

	hartrees
Energy at 0K	-215.483207
Energy at 298.15K	-215.490851
HF Energy	-215.483207
Nuclear repulsion energy	126.017170

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3105	0.93
2	A'	3391	2981	2.56
3	A'	3359	2952	1.97
4	A'	3272	2876	15.03
5	A'	1710	1503	3.53
6	A'	1690	1486	0.02
7	A'	1674	1472	0.32
8	A'	1593	1400	0.50
9	A'	1561	1372	9.16
10	A'	1453	1277	9.82
11	A'	1244	1094	10.51
12	A'	1202	1056	5.50
13	A'	1143	1004	0.44
14	A'	977	859	8.31
15	A'	455	400	1.57
16	A'	279	245	0.61
17	A"	3533	3105	2.10
18	A"	3501	3077	1.16
19	A"	3370	2962	13.02
20	A"	1702	1496	4.60
21	A"	1426	1253	0.04
22	A"	1377	1210	1.02
23	A"	1263	1110	1.52
24	A"	973	855	2.09
25	A"	809	711	4.28
26	A"	231	203	0.00
27	A"	110	97	0.89

Unscaled Zero Point Vibrational Energy (zpe) 23414.4 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 20578.9 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 mPW1PW91/STO-3G

A	B	C
0.88681	0.12008	0.11255

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.140	-0.797	0.000
C2	0.000	0.760	0.000
C3	-1.481	1.195	0.000
F4	1.483	-1.198	0.000
H5	-0.382	-1.206	0.897
H6	-0.382	-1.206	-0.897
H7	0.509	1.164	-0.888
H8	0.509	1.164	0.888
H9	-1.560	2.290	0.000
H10	-1.998	0.813	-0.889
H11	-1.998	0.813	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5628	2.5682	1.4023	1.1150	1.1150	2.1844	2.1844	3.5240	2.8204	2.8204
C2	1.5628		1.5438	2.4562	2.1937	2.1937	1.1007	1.1007	2.1855	2.1881	2.1881
C3	2.5682	1.5438		3.8100	2.7886	2.7886	2.1797	2.1797	1.0975	1.0978	1.0978
F4	1.4023	2.4562	3.8100		2.0698	2.0698	2.7051	2.7051	4.6292	4.1181	4.1181
H5	1.1150	2.1937	2.7886	2.0698		1.7932	3.0977	2.5322	3.7962	3.1429	2.5861
H6	1.1150	2.1937	2.7886	2.0698	1.7932		2.5322	3.0977	3.7962	2.5861	3.1429
H7	2.1844	1.1007	2.1797	2.7051	3.0977	2.5322		1.7754	2.5176	2.5324	3.0938
H8	2.1844	1.1007	2.1797	2.7051	2.5322	3.0977	1.7754		2.5176	3.0938	2.5324
H9	3.5240	2.1855	1.0975	4.6292	3.7962	3.7962	2.5176	2.5176		1.7790	1.7790
H10	2.8204	2.1881	1.0978	4.1181	3.1429	2.5861	2.5324	3.0938	1.7790		1.7790
H11	2.8204	2.1881	1.0978	4.1181	2.5861	3.1429	3.0938	2.5324	1.7790	1.7790

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	111.524	C1	C2	H7	108.961
C1	C2	H8	108.961	C2	C1	F4	111.747
C2	C1	H5	108.861	C2	C1	H6	108.861
C2	C3	H9	110.534	C2	C3	H10	110.725
C2	C3	H11	110.725	C3	C2	H7	109.892
C3	C2	H8	109.892	F4	C1	H5	110.094
F4	C1	H6	110.094	H5	C1	H6	107.055
H7	C2	H8	107.516	H9	C3	H10	108.262
H9	C3	H11	108.262	H10	C3	H11	108.241

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.037
2	C	-0.148
3	C	-0.232
4	F	-0.112
5	H	0.068
6	H	0.068
7	H	0.078
8	H	0.078
9	H	0.081
10	H	0.077
11	H	0.077

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

	x	y	z	Total
	-0.950	0.429	0.000	1.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.813	1.271	0.000
y	1.271	-23.696	0.000
z	0.000	0.000	-22.844

Traceless
	x	y	z
x	-1.543	1.271	0.000
y	1.271	0.132	0.000
z	0.000	0.000	1.411

Polar
3z²-r²	2.822
x²-y²	-1.117
xy	1.271
xz	0.000
yz	0.000

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

	x	y	z
x	2.750	-0.228	0.000
y	-0.228	2.577	0.000
z	0.000	0.000	2.353

<r²> (average value of r²) Å²

<r²>	104.884
(<r²>)^1/2	10.241

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-215.483232
Energy at 298.15K
HF Energy	-215.483232
Nuclear repulsion energy	128.356867

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3534	3106	0.83
2	A	3533	3105	1.62
3	A	3499	3075	1.00
4	A	3391	2980	4.75
5	A	3370	2962	10.19
6	A	3359	2952	2.32
7	A	3272	2876	15.52
8	A	1707	1500	4.04
9	A	1698	1492	4.12
10	A	1680	1476	0.66
11	A	1670	1468	0.79
12	A	1592	1399	1.64
13	A	1540	1354	13.42
14	A	1512	1329	4.54
15	A	1409	1239	0.97
16	A	1365	1199	2.25
17	A	1263	1110	6.79
18	A	1243	1092	3.17
19	A	1193	1049	7.67
20	A	1095	962	6.29
21	A	998	877	2.91
22	A	941	827	2.33
23	A	838	736	4.13
24	A	491	431	0.70
25	A	306	269	0.58
26	A	199	175	0.36
27	A	116	102	0.70

Unscaled Zero Point Vibrational Energy (zpe) 23405.2 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 20570.8 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 mPW1PW91/STO-3G

A	B	C
0.47364	0.16321	0.13783

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.814	0.512	0.293
C2	-0.629	0.666	-0.287
C3	-1.548	-0.505	0.122
F4	1.438	-0.655	-0.172
H5	1.415	1.407	0.008
H6	0.755	0.495	1.407
H7	-0.567	0.726	-1.384
H8	-1.044	1.619	0.075
H9	-2.541	-0.395	-0.331
H10	-1.118	-1.459	-0.211
H11	-1.667	-0.543	1.212

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5627	2.5767	1.4023	1.1151	1.1151	2.1833	2.1740	3.5311	2.8057	2.8480
C2	1.5627		1.5436	2.4558	2.1934	2.1937	1.1007	1.1007	2.1875	2.1821	2.1881
C3	2.5767	1.5436		3.0037	3.5273	2.8201	2.1779	2.1835	1.0975	1.0977	1.0977
F4	1.4023	2.4558	3.0037		2.0696	2.0685	2.7200	3.3755	3.9909	2.6802	3.4008
H5	1.1151	2.1934	3.5273	2.0696		1.7953	2.5157	2.4689	4.3600	3.8310	3.8404
H6	1.1151	2.1937	2.8201	2.0685	1.7953		3.0968	2.5047	3.8311	3.1537	2.6422
H7	2.1833	1.1007	2.1779	2.7200	2.5157	3.0968		1.7764	2.5022	2.5401	3.0921
H8	2.1740	1.1007	2.1835	3.3755	2.4689	2.5047	1.7764		2.5422	3.0923	2.5215
H9	3.5311	2.1875	1.0975	3.9909	4.3600	3.8311	2.5022	2.5422		1.7806	1.7801
H10	2.8057	2.1821	1.0977	2.6802	3.8310	3.1537	2.5401	3.0923	1.7806		1.7789
H11	2.8480	2.1881	1.0977	3.4008	3.8404	2.6422	3.0921	2.5215	1.7801	1.7789

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	112.101	C1	C2	H7	108.886
C1	C2	H8	108.173	C2	C1	F4	111.730
C2	C1	H5	108.841	C2	C1	H6	108.868
C2	C3	H9	110.707	C2	C3	H10	110.271
C2	C3	H11	110.744	C3	C2	H7	109.765
C3	C2	H8	110.200	F4	C1	H5	110.073
F4	C1	H6	109.988	H5	C1	H6	107.222
H7	C2	H8	107.592	H9	C3	H10	108.411
H9	C3	H11	108.374	H10	C3	H11	108.253

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.037
2	C	-0.148
3	C	-0.233
4	F	-0.112
5	H	0.069
6	H	0.069
7	H	0.078
8	H	0.078
9	H	0.078
10	H	0.082
11	H	0.076

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

	x	y	z	Total
	-0.545	0.784	0.259	0.989
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.257	0.867	0.316
y	0.867	-23.261	0.032
z	0.316	0.032	-22.908

Traceless
	x	y	z
x	-1.172	0.867	0.316
y	0.867	0.321	0.032
z	0.316	0.032	0.851

Polar
3z²-r²	1.702
x²-y²	-0.996
xy	0.867
xz	0.316
yz	0.032

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

	x	y	z
x	2.672	-0.014	-0.016
y	-0.014	2.586	0.066
z	-0.016	0.066	2.392

<r²> (average value of r²) Å²

<r²>	92.924
(<r²>)^1/2	9.640

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

using model chemistry: mPW1PW91/STO-3G

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: mPW1PW91/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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