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 PBE1PBE/3-21G*

	hartrees
Energy at 0K	-216.943504
Energy at 298.15K	-216.951379
HF Energy	-216.943504
Nuclear repulsion energy	127.331516

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 PBE1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3025	20.15
2	A'	3090	2966	21.53
3	A'	3066	2943	18.79
4	A'	3051	2928	29.34
5	A'	1584	1520	2.89
6	A'	1565	1502	8.08
7	A'	1552	1490	2.95
8	A'	1470	1411	23.87
9	A'	1449	1391	1.57
10	A'	1367	1312	0.07
11	A'	1162	1115	1.19
12	A'	1096	1052	55.65
13	A'	1048	1006	1.57
14	A'	919	882	14.41
15	A'	445	427	5.13
16	A'	258	247	4.06
17	A"	3151	3025	51.86
18	A"	3123	2998	0.00
19	A"	3089	2965	29.32
20	A"	1566	1503	12.98
21	A"	1363	1309	0.82
22	A"	1300	1247	0.05
23	A"	1210	1161	0.18
24	A"	936	898	2.72
25	A"	796	764	4.86
26	A"	242	232	0.00
27	A"	140	135	3.16

Unscaled Zero Point Vibrational Energy (zpe) 21594.3 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 20726.2 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 PBE1PBE/3-21G*

A	B	C
0.89532	0.12400	0.11606

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.118	-0.782	0.000
C2	0.000	0.733	0.000
C3	-1.471	1.165	0.000
F4	1.485	-1.152	0.000
H5	-0.372	-1.197	0.890
H6	-0.372	-1.197	-0.890
H7	0.516	1.125	-0.885
H8	0.516	1.125	0.885
H9	-1.557	2.256	0.000
H10	-1.989	0.783	-0.888
H11	-1.989	0.783	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5198	2.5128	1.4160	1.0979	1.0979	2.1392	2.1392	3.4694	2.7710	2.7710
C2	1.5198		1.5327	2.3999	2.1580	2.1580	1.0963	1.0963	2.1781	2.1790	2.1790
C3	2.5128	1.5327		3.7554	2.7526	2.7526	2.1751	2.1751	1.0948	1.0971	1.0971
F4	1.4160	2.3999	3.7554		2.0599	2.0599	2.6278	2.6278	4.5684	4.0745	4.0745
H5	1.0979	2.1580	2.7526	2.0599		1.7809	3.0544	2.4857	3.7577	3.1143	2.5562
H6	1.0979	2.1580	2.7526	2.0599	1.7809		2.4857	3.0544	3.7577	2.5562	3.1143
H7	2.1392	1.0963	2.1751	2.6278	3.0544	2.4857		1.7692	2.5220	2.5281	3.0879
H8	2.1392	1.0963	2.1751	2.6278	2.4857	3.0544	1.7692		2.5220	3.0879	2.5281
H9	3.4694	2.1781	1.0948	4.5684	3.7577	3.7577	2.5220	2.5220		1.7736	1.7736
H10	2.7710	2.1790	1.0971	4.0745	3.1143	2.5562	2.5281	3.0879	1.7736		1.7770
H11	2.7710	2.1790	1.0971	4.0745	2.5562	3.1143	3.0879	2.5281	1.7736	1.7770

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	110.805	C1	C2	H7	108.627
C1	C2	H8	108.627	C2	C1	F4	109.613
C2	C1	H5	110.003	C2	C1	H6	110.003
C2	C3	H9	110.878	C2	C3	H10	110.814
C2	C3	H11	110.814	C3	C2	H7	110.552
C3	C2	H8	110.552	F4	C1	H5	109.405
F4	C1	H6	109.405	H5	C1	H6	108.390
H7	C2	H8	107.585	H9	C3	H10	108.026
H9	C3	H11	108.026	H10	C3	H11	108.168

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.079
2	C	-0.510
3	C	-0.645
4	F	-0.311
5	H	0.204
6	H	0.204
7	H	0.237
8	H	0.237
9	H	0.229
10	H	0.217
11	H	0.217

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

	x	y	z	Total
	-1.786	0.758	0.000	1.941
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.919	2.205	0.000
y	2.205	-25.639	0.000
z	0.000	0.000	-24.471

Traceless
	x	y	z
x	-2.864	2.205	0.000
y	2.205	0.556	0.000
z	0.000	0.000	2.308

Polar
3z²-r²	4.616
x²-y²	-2.280
xy	2.205
xz	0.000
yz	0.000

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

	x	y	z
x	4.780	-0.223	0.000
y	-0.223	4.663	0.000
z	0.000	0.000	4.370

<r²> (average value of r²) Å²

<r²>	103.719
(<r²>)^1/2	10.184

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-216.944776
Energy at 298.15K
HF Energy	-216.944776
Nuclear repulsion energy	130.536193

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 PBE1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3046	12.48
2	A	3152	3025	36.85
3	A	3129	3003	10.96
4	A	3108	2983	47.53
5	A	3082	2958	6.05
6	A	3074	2950	16.37
7	A	3059	2936	39.56
8	A	1579	1515	4.84
9	A	1576	1513	8.29
10	A	1555	1493	9.52
11	A	1534	1473	5.66
12	A	1463	1405	10.65
13	A	1440	1382	15.40
14	A	1416	1359	0.53
15	A	1340	1287	0.69
16	A	1296	1244	0.25
17	A	1198	1150	0.51
18	A	1145	1099	10.15
19	A	1101	1056	26.47
20	A	1013	972	28.33
21	A	959	921	6.27
22	A	894	858	4.55
23	A	798	766	2.46
24	A	488	468	2.21
25	A	316	303	2.35
26	A	252	241	3.50
27	A	165	159	2.79

Unscaled Zero Point Vibrational Energy (zpe) 21652.7 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 20782.3 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 PBE1PBE/3-21G*

A	B	C
0.45214	0.18166	0.14760

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.799	0.549	0.279
C2	-0.611	0.698	-0.272
C3	-1.460	-0.517	0.122
F4	1.332	-0.691	-0.166
H5	1.448	1.363	-0.064
H6	0.776	0.550	1.376
H7	-0.557	0.771	-1.365
H8	-1.046	1.630	0.108
H9	-2.439	-0.502	-0.367
H10	-0.920	-1.421	-0.175
H11	-1.613	-0.547	1.208

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5215	2.5025	1.4209	1.0965	1.0974	2.1426	2.1456	3.4646	2.6538	2.8072
C2	1.5215		1.5336	2.3908	2.1740	2.1596	1.0969	1.0966	2.1881	2.1438	2.1782
C3	2.5025	1.5336		2.8120	3.4678	2.7770	2.1654	2.1867	1.0945	1.0940	1.0970
F4	1.4209	2.3908	2.8120		2.0597	2.0566	2.6724	3.3343	3.7805	2.3677	3.2528
H5	1.0965	2.1740	3.4678	2.0597		1.7852	2.4618	2.5145	4.3215	3.6569	3.8258
H6	1.0974	2.1596	2.7770	2.0566	1.7852		3.0562	2.4687	3.8056	3.0285	2.6343
H7	2.1426	1.0969	2.1654	2.6724	2.4618	3.0562		1.7742	2.4817	2.5212	3.0784
H8	2.1456	1.0966	2.1867	3.3343	2.5145	2.4687	1.7742		2.5904	3.0670	2.5043
H9	3.4646	2.1881	1.0945	3.7805	4.3215	3.8056	2.4817	2.5904		1.7852	1.7795
H10	2.6538	2.1438	1.0940	2.3677	3.6569	3.0285	2.5212	3.0670	1.7852		1.7766
H11	2.8072	2.1782	1.0970	3.2528	3.8258	2.6343	3.0784	2.5043	1.7795	1.7766

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	109.994	C1	C2	H7	108.743
C1	C2	H8	108.990	C2	C1	F4	108.643
C2	C1	H5	111.242	C2	C1	H6	110.043
C2	C3	H9	111.636	C2	C3	H10	108.182
C2	C3	H11	110.696	C3	C2	H7	109.691
C3	C2	H8	111.393	F4	C1	H5	109.125
F4	C1	H6	108.828	H5	C1	H6	108.919
H7	C2	H8	107.967	H9	C3	H10	109.319
H9	C3	H11	108.585	H10	C3	H11	108.360

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.091
2	C	-0.511
3	C	-0.629
4	F	-0.306
5	H	0.211
6	H	0.207
7	H	0.236
8	H	0.220
9	H	0.217
10	H	0.236
11	H	0.210

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

	x	y	z	Total
	-0.770	1.521	0.454	1.764
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.465	1.846	0.601
y	1.846	-25.169	0.065
z	0.601	0.065	-24.537

Traceless
	x	y	z
x	-1.612	1.846	0.601
y	1.846	0.331	0.065
z	0.601	0.065	1.280

Polar
3z²-r²	2.561
x²-y²	-1.296
xy	1.846
xz	0.601
yz	0.065

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

	x	y	z
x	4.804	0.219	0.016
y	0.219	4.567	0.002
z	0.016	0.002	4.420

<r²> (average value of r²) Å²

<r²>	89.444
(<r²>)^1/2	9.457

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2FCH2CH3 (1-Fluoropropane)

using model chemistry: PBE1PBE/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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