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 G4

	hartrees
Energy at 0K	-218.238219
Energy at 298.15K	-218.232118
HF Energy	-218.386686
Nuclear repulsion energy	127.943952

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3003	27.34
2	A'	3039	2933	43.55
3	A'	3033	2927	11.93
4	A'	3007	2902	33.49
5	A'	1524	1471	2.32
6	A'	1507	1454	2.64
7	A'	1492	1440	0.33
8	A'	1438	1387	15.31
9	A'	1412	1363	0.25
10	A'	1335	1288	2.49
11	A'	1137	1097	4.77
12	A'	1085	1047	93.02
13	A'	1038	1002	3.72
14	A'	899	867	7.26
15	A'	449	434	5.15
16	A'	264	255	2.46
17	A"	3102	2994	65.40
18	A"	3076	2968	11.25
19	A"	3044	2937	22.15
20	A"	1502	1449	5.46
21	A"	1316	1269	0.06
22	A"	1272	1228	0.50
23	A"	1201	1159	1.31
24	A"	893	862	1.56
25	A"	764	737	1.61
26	A"	233	225	0.00
27	A"	127	123	2.47

Unscaled Zero Point Vibrational Energy (zpe) 21149.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 20409.5 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/6-31G(2df,p)

A	B	C
0.90886	0.12453	0.11670

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.130	-0.790	0.000
C2	0.000	0.725	0.000
C3	-1.462	1.180	0.000
F4	1.462	-1.153	0.000
H5	-0.346	-1.226	0.889
H6	-0.346	-1.226	-0.889
H7	0.522	1.119	-0.880
H8	0.522	1.119	0.880
H9	-1.531	2.272	0.000
H10	-1.995	0.814	-0.884
H11	-1.995	0.814	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5206	2.5332	1.3810	1.0986	1.0986	2.1384	2.1384	3.4833	2.8053	2.8053
C2	1.5206		1.5312	2.3804	2.1715	2.1715	1.0962	1.0962	2.1763	2.1839	2.1839
C3	2.5332	1.5312		3.7414	2.7975	2.7975	2.1708	2.1708	1.0934	1.0956	1.0956
F4	1.3810	2.3804	3.7414		2.0162	2.0162	2.6122	2.6122	4.5487	4.0748	4.0748
H5	1.0986	2.1715	2.7975	2.0162		1.7784	3.0628	2.5003	3.7983	3.1662	2.6229
H6	1.0986	2.1715	2.7975	2.0162	1.7784		2.5003	3.0628	3.7983	2.6229	3.1662
H7	2.1384	1.0962	2.1708	2.6122	3.0628	2.5003		1.7595	2.5130	2.5350	3.0883
H8	2.1384	1.0962	2.1708	2.6122	2.5003	3.0628	1.7595		2.5130	3.0883	2.5350
H9	3.4833	2.1763	1.0934	4.5487	3.7983	3.7983	2.5130	2.5130		1.7670	1.7670
H10	2.8053	2.1839	1.0956	4.0748	3.1662	2.6229	2.5350	3.0883	1.7670		1.7686
H11	2.8053	2.1839	1.0956	4.0748	2.6229	3.1662	3.0883	2.5350	1.7670	1.7686

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	112.192	C1	C2	H7	108.530
C1	C2	H8	108.530	C2	C1	F4	110.150
C2	C1	H5	110.989	C2	C1	H6	110.989
C2	C3	H9	110.925	C2	C3	H10	111.402
C2	C3	H11	111.402	C3	C2	H7	110.326
C3	C2	H8	110.326	F4	C1	H5	108.270
F4	C1	H6	108.270	H5	C1	H6	108.076
H7	C2	H8	106.760	H9	C3	H10	107.647
H9	C3	H11	107.647	H10	C3	H11	107.634

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.038
2	C	-0.191
3	C	-0.385
4	F	-0.160
5	H	0.097
6	H	0.097
7	H	0.110
8	H	0.110
9	H	0.123
10	H	0.119
11	H	0.119

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

	x	y	z	Total
	-1.530	0.713	0.000	1.688
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	103.350
(<r²>)^1/2	10.166

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at G4

	hartrees
Energy at 0K	-5621.140673
Energy at 298.15K	-5621.134661
HF Energy	-218.387314
Nuclear repulsion energy	130.449488

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3014	23.24
2	A	3105	2997	41.47
3	A	3070	2962	36.54
4	A	3056	2949	43.58
5	A	3038	2931	20.84
6	A	3028	2922	12.09
7	A	3011	2906	40.81
8	A	1516	1463	1.02
9	A	1509	1456	5.62
10	A	1495	1443	5.04
11	A	1476	1424	1.32
12	A	1435	1384	13.60
13	A	1405	1356	3.48
14	A	1381	1332	1.17
15	A	1302	1256	1.00
16	A	1277	1232	1.24
17	A	1182	1141	1.48
18	A	1127	1088	19.54
19	A	1089	1051	40.63
20	A	987	953	33.25
21	A	920	888	2.69
22	A	874	843	3.13
23	A	770	743	0.45
24	A	478	462	2.90
25	A	311	300	1.05
26	A	217	209	1.56
27	A	143	138	1.92

Unscaled Zero Point Vibrational Energy (zpe) 21162.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 20421.7 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/6-31G(2df,p)

A	B	C
0.48018	0.17180	0.14398

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.808	0.510	0.291
C2	-0.593	0.667	-0.276
C3	-1.523	-0.484	0.118
F4	1.377	-0.665	-0.171
H5	1.456	1.343	-0.009
H6	0.786	0.465	1.389
H7	-0.521	0.735	-1.368
H8	-0.995	1.626	0.073
H9	-2.510	-0.372	-0.339
H10	-1.102	-1.440	-0.206
H11	-1.658	-0.529	1.204

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5201	2.5399	1.3847	1.0974	1.0987	2.1377	2.1320	3.4908	2.7744	2.8278
C2	1.5201		1.5308	2.3806	2.1745	2.1716	1.0967	1.0974	2.1811	2.1681	2.1808
C3	2.5399	1.5308		2.9198	3.4967	2.8014	2.1677	2.1760	1.0937	1.0932	1.0958
F4	1.3847	2.3806	2.9198		2.0164	2.0147	2.6447	3.3071	3.9019	2.5977	3.3351
H5	1.0974	2.1745	3.4967	2.0164		1.7812	2.4747	2.4683	4.3336	3.7852	3.8308
H6	1.0987	2.1716	2.8014	2.0147	1.7812		3.0630	2.5004	3.8147	3.1207	2.6454
H7	2.1377	1.0967	2.1677	2.6447	2.4747	3.0630		1.7600	2.4988	2.5333	3.0839
H8	2.1320	1.0974	2.1760	3.3071	2.4683	2.5004	1.7600		2.5416	3.0807	2.5231
H9	3.4908	2.1811	1.0937	3.9019	4.3336	3.8147	2.4988	2.5416		1.7719	1.7697
H10	2.7744	2.1681	1.0932	2.5977	3.7852	3.1207	2.5333	3.0807	1.7719		1.7686
H11	2.8278	2.1808	1.0958	3.3351	3.8308	2.6454	3.0839	2.5231	1.7697	1.7686

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	112.704	C1	C2	H7	108.482
C1	C2	H8	107.996	C2	C1	F4	109.982
C2	C1	H5	111.308	C2	C1	H6	111.018
C2	C3	H9	111.300	C2	C3	H10	110.346
C2	C3	H11	111.166	C3	C2	H7	110.087
C3	C2	H8	110.683	F4	C1	H5	108.126
F4	C1	H6	107.900	H5	C1	H6	108.393
H7	C2	H8	106.672	H9	C3	H10	108.259
H9	C3	H11	107.841	H10	C3	H11	107.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.036
2	C	-0.193
3	C	-0.369
4	F	-0.167
5	H	0.098
6	H	0.097
7	H	0.110
8	H	0.099
9	H	0.114
10	H	0.133
11	H	0.114

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

	x	y	z	Total
	-0.834	1.276	0.393	1.574
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	91.176
(<r²>)^1/2	9.549

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

using model chemistry: G4

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: G4

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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