CCCBDB calculation results Page

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

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-45.352070
Energy at 298.15K	-45.359802
HF Energy	-45.352070
Nuclear repulsion energy	74.012247

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3007	51.85
2	A'	3059	2954	48.64
3	A'	3046	2942	53.06
4	A'	3040	2936	17.99
5	A'	1515	1463	6.96
6	A'	1508	1456	2.55
7	A'	1492	1441	0.14
8	A'	1429	1380	17.55
9	A'	1414	1365	3.60
10	A'	1321	1276	2.01
11	A'	1130	1091	0.71
12	A'	1046	1010	87.24
13	A'	1022	987	38.37
14	A'	890	859	9.70
15	A'	438	423	7.23
16	A'	261	252	3.53
17	A"	3122	3015	144.02
18	A"	3098	2992	0.01
19	A"	3083	2978	11.44
20	A"	1502	1450	8.81
21	A"	1304	1259	0.32
22	A"	1254	1211	0.59
23	A"	1174	1134	0.93
24	A"	882	852	1.75
25	A"	751	726	3.85
26	A"	227	219	0.00
27	A"	123	119	3.72

Unscaled Zero Point Vibrational Energy (zpe) 21121.5 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 20397.0 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 B3LYP/CEP-31G*

A	B	C
0.88502	0.12174	0.11402

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.127	-0.790	0.000
C2	0.000	0.741	0.000
C3	-1.487	1.178	0.000
F4	1.489	-1.163	0.000
H5	-0.334	-1.235	0.900
H6	-0.334	-1.235	-0.900
H7	0.518	1.141	-0.889
H8	0.518	1.141	0.889
H9	-1.572	2.278	0.000
H10	-2.018	0.800	-0.893
H11	-2.018	0.800	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5354	2.5452	1.4121	1.1056	1.1056	2.1609	2.1609	3.5068	2.8155	2.8155
C2	1.5354		1.5504	2.4165	2.1968	2.1968	1.1041	1.1041	2.1988	2.2077	2.2077
C3	2.5452	1.5504		3.7865	2.8219	2.8219	2.1938	2.1938	1.1033	1.1054	1.1054
F4	1.4121	2.4165	3.7865		2.0350	2.0350	2.6533	2.6533	4.6052	4.1171	4.1171
H5	1.1056	2.1968	2.8219	2.0350		1.8009	3.0942	2.5241	3.8321	3.1927	2.6415
H6	1.1056	2.1968	2.8219	2.0350	1.8009		2.5241	3.0942	3.8321	2.6415	3.1927
H7	2.1609	1.1041	2.1938	2.6533	3.0942	2.5241		1.7786	2.5399	2.5586	3.1182
H8	2.1609	1.1041	2.1938	2.6533	2.5241	3.0942	1.7786		2.5399	3.1182	2.5586
H9	3.5068	2.1988	1.1033	4.6052	3.8321	3.8321	2.5399	2.5399		1.7835	1.7835
H10	2.8155	2.2077	1.1054	4.1171	3.1927	2.6415	2.5586	3.1182	1.7835		1.7859
H11	2.8155	2.2077	1.1054	4.1171	2.6415	3.1927	3.1182	2.5586	1.7835	1.7859

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	111.137	C1	C2	H7	108.807
C1	C2	H8	108.807	C2	C1	F4	110.068
C2	C1	H5	111.533	C2	C1	H6	111.533
C2	C3	H9	110.782	C2	C3	H10	111.360
C2	C3	H11	111.360	C3	C2	H7	110.339
C3	C2	H8	110.339	F4	C1	H5	107.229
F4	C1	H6	107.229	H5	C1	H6	109.063
H7	C2	H8	107.312	H9	C3	H10	107.699
H9	C3	H11	107.699	H10	C3	H11	107.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.183
2	C	-0.101
3	C	-0.516
4	F	-0.228
5	H	0.144
6	H	0.144
7	H	0.137
8	H	0.137
9	H	0.179
10	H	0.143
11	H	0.143

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

	x	y	z	Total
	-1.972	0.856	0.000	2.150
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.356	2.568	0.000
y	2.568	-25.658	0.000
z	0.000	0.000	-24.012

Traceless
	x	y	z
x	-3.521	2.568	0.000
y	2.568	0.526	0.000
z	0.000	0.000	2.996

Polar
3z²-r²	5.991
x²-y²	-2.698
xy	2.568
xz	0.000
yz	0.000

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

	x	y	z
x	5.281	-0.441	0.000
y	-0.441	5.139	0.000
z	0.000	0.000	4.443

<r²> (average value of r²) Å²

<r²>	88.678
(<r²>)^1/2	9.417

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-45.352024
Energy at 298.15K
HF Energy	-45.352024
Nuclear repulsion energy	75.318623

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3021	54.65
2	A	3112	3005	107.87
3	A	3101	2994	37.08
4	A	3083	2977	17.89
5	A	3049	2945	46.82
6	A	3043	2939	47.08
7	A	3038	2934	26.54
8	A	1512	1460	1.01
9	A	1507	1455	10.63
10	A	1495	1443	7.54
11	A	1473	1423	3.34
12	A	1423	1375	14.05
13	A	1412	1364	4.70
14	A	1366	1319	1.21
15	A	1292	1248	1.60
16	A	1254	1211	1.03
17	A	1163	1123	0.75
18	A	1110	1071	8.67
19	A	1071	1035	51.68
20	A	966	933	57.44
21	A	909	878	4.77
22	A	865	836	4.45
23	A	752	726	1.13
24	A	463	448	3.87
25	A	306	295	1.39
26	A	209	202	1.63
27	A	134	130	2.81

Unscaled Zero Point Vibrational Energy (zpe) 21118.1 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 20393.8 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/CEP-31G*

A	B	C
0.47240	0.16555	0.13977

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.805	0.519	0.306
C2	-0.603	0.665	-0.290
C3	-1.548	-0.490	0.120
F4	1.415	-0.663	-0.176
H5	1.460	1.361	0.016
H6	0.774	0.440	1.408
H7	-0.517	0.719	-1.390
H8	-1.011	1.635	0.053
H9	-2.550	-0.357	-0.323
H10	-1.149	-1.461	-0.219
H11	-1.665	-0.535	1.219

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5358	2.5675	1.4143	1.1046	1.1057	2.1598	2.1466	3.5247	2.8309	2.8367
C2	1.5358		1.5483	2.4177	2.1979	2.1979	1.1045	1.1072	2.1999	2.1959	2.2014
C3	2.5675	1.5483		2.9826	3.5332	2.8139	2.1925	2.1936	1.1039	1.1028	1.1056
F4	1.4143	2.4177	2.9826		2.0329	2.0336	2.6677	3.3491	3.9795	2.6852	3.3828
H5	1.1046	2.1979	3.5332	2.0329		1.8042	2.5093	2.4859	4.3756	3.8497	3.8476
H6	1.1057	2.1979	2.8139	2.0336	1.8042		3.0945	2.5400	3.8323	3.1558	2.6337
H7	2.1598	1.1045	2.1925	2.6677	2.5093	3.0945		1.7790	2.5359	2.5540	3.1141
H8	2.1466	1.1072	2.1936	3.3491	2.4859	2.5400	1.7790		2.5460	3.1111	2.5496
H9	3.5247	2.1999	1.1039	3.9795	4.3756	3.8323	2.5359	2.5460		1.7868	1.7870
H10	2.8309	2.1959	1.1028	2.6852	3.8497	3.1558	2.5540	3.1111	1.7868		1.7857
H11	2.8367	2.2014	1.1056	3.3828	3.8476	2.6337	3.1141	2.5496	1.7870	1.7857

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	112.715	C1	C2	H7	108.675
C1	C2	H8	107.514	C2	C1	F4	110.012
C2	C1	H5	111.650	C2	C1	H6	111.590
C2	C3	H9	110.978	C2	C3	H10	110.730
C2	C3	H11	111.000	C3	C2	H7	110.359
C3	C2	H8	110.286	F4	C1	H5	106.981
F4	C1	H6	106.973	H5	C1	H6	109.422
H7	C2	H8	107.091	H9	C3	H10	108.135
H9	C3	H11	107.956	H10	C3	H11	107.916

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.195
2	C	-0.114
3	C	-0.502
4	F	-0.242
5	H	0.176
6	H	0.148
7	H	0.137
8	H	0.117
9	H	0.173
10	H	0.167
11	H	0.135

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

	x	y	z	Total
	-1.120	1.628	0.545	2.050
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.970	1.871	0.699
y	1.871	-24.969	0.085
z	0.699	0.085	-24.182

Traceless
	x	y	z
x	-2.394	1.871	0.699
y	1.871	0.607	0.085
z	0.699	0.085	1.787

Polar
3z²-r²	3.575
x²-y²	-2.001
xy	1.871
xz	0.699
yz	0.085

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

	x	y	z
x	5.349	0.259	0.051
y	0.259	4.898	-0.038
z	0.051	-0.038	4.566

<r²> (average value of r²) Å²

<r²>	79.314
(<r²>)^1/2	8.906

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

using model chemistry: B3LYP/CEP-31G*

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: B3LYP/CEP-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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