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 B2PLYP/6-31G**

	hartrees
Energy at 0K	-218.153098
Energy at 298.15K	-218.160970
HF Energy	-217.955329
Nuclear repulsion energy	127.968407

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 B2PLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3170	27.73
2	A'	3094	3094	35.24
3	A'	3082	3082	23.27
4	A'	3071	3071	29.09
5	A'	1563	1563	1.49
6	A'	1547	1547	4.19
7	A'	1532	1532	0.35
8	A'	1468	1468	18.58
9	A'	1451	1451	0.97
10	A'	1359	1359	2.82
11	A'	1160	1160	2.27
12	A'	1095	1095	85.42
13	A'	1059	1059	10.95
14	A'	917	917	8.04
15	A'	454	454	5.80
16	A'	269	269	3.22
17	A"	3161	3161	73.97
18	A"	3139	3139	9.37
19	A"	3116	3116	18.13
20	A"	1540	1540	6.24
21	A"	1341	1341	0.18
22	A"	1293	1293	0.22
23	A"	1220	1220	1.54
24	A"	911	911	1.82
25	A"	780	780	1.42
26	A"	239	239	0.00
27	A"	134	134	2.83

Unscaled Zero Point Vibrational Energy (zpe) 21582.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21582.4 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 B2PLYP/6-31G**

A	B	C
0.91066	0.12463	0.11678

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.788	0.000
C2	0.000	0.723	0.000
C3	-1.457	1.183	0.000
F4	1.464	-1.155	0.000
H5	-0.351	-1.221	0.888
H6	-0.351	-1.221	-0.888
H7	0.522	1.111	-0.878
H8	0.522	1.111	0.878
H9	-1.523	2.271	0.000
H10	-1.989	0.818	-0.882
H11	-1.989	0.818	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5154	2.5243	1.3933	1.0945	1.0945	2.1305	2.1305	3.4724	2.7942	2.7942
C2	1.5154		1.5283	2.3817	2.1653	2.1653	1.0931	1.0931	2.1718	2.1779	2.1779
C3	2.5243	1.5283		3.7422	2.7905	2.7905	2.1669	2.1669	1.0905	1.0926	1.0926
F4	1.3933	2.3817	3.7422		2.0222	2.0222	2.6072	2.6072	4.5460	4.0743	4.0743
H5	1.0945	2.1653	2.7905	2.0222		1.7752	3.0528	2.4903	3.7886	3.1578	2.6151
H6	1.0945	2.1653	2.7905	2.0222	1.7752		2.4903	3.0528	3.7886	2.6151	3.1578
H7	2.1305	1.0931	2.1669	2.6072	3.0528	2.4903		1.7563	2.5098	2.5281	3.0807
H8	2.1305	1.0931	2.1669	2.6072	2.4903	3.0528	1.7563		2.5098	3.0807	2.5281
H9	3.4724	2.1718	1.0905	4.5460	3.7886	3.7886	2.5098	2.5098		1.7626	1.7626
H10	2.7942	2.1779	1.0926	4.0743	3.1578	2.6151	2.5281	3.0807	1.7626		1.7649
H11	2.7942	2.1779	1.0926	4.0743	2.6151	3.1578	3.0807	2.5281	1.7626	1.7649

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	112.069	C1	C2	H7	108.440
C1	C2	H8	108.440	C2	C1	F4	109.866
C2	C1	H5	111.102	C2	C1	H6	111.102
C2	C3	H9	110.948	C2	C3	H10	111.317
C2	C3	H11	111.317	C3	C2	H7	110.408
C3	C2	H8	110.408	F4	C1	H5	108.147
F4	C1	H6	108.147	H5	C1	H6	108.377
H7	C2	H8	106.908	H9	C3	H10	107.676
H9	C3	H11	107.676	H10	C3	H11	107.733

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.159
2	C	-0.229
3	C	-0.339
4	F	-0.341
5	H	0.090
6	H	0.090
7	H	0.116
8	H	0.116
9	H	0.118
10	H	0.110
11	H	0.110

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

	x	y	z	Total
	-1.651	0.737	0.000	1.808
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.888	2.042	0.000
y	2.042	-25.758	0.000
z	0.000	0.000	-24.618

Traceless
	x	y	z
x	-2.701	2.042	0.000
y	2.042	0.495	0.000
z	0.000	0.000	2.205

Polar
3z²-r²	4.410
x²-y²	-2.131
xy	2.042
xz	0.000
yz	0.000

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

	x	y	z
x	5.099	-0.240	0.000
y	-0.240	5.077	0.000
z	0.000	0.000	4.727

<r²> (average value of r²) Å²

<r²>	103.339
(<r²>)^1/2	10.166

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-218.153812
Energy at 298.15K
HF Energy	-217.955827
Nuclear repulsion energy	130.559550

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 B2PLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3183	22.89
2	A	3163	3163	44.20
3	A	3135	3135	52.56
4	A	3123	3123	20.15
5	A	3087	3087	17.34
6	A	3083	3083	29.42
7	A	3075	3075	34.29
8	A	1557	1557	0.35
9	A	1548	1548	6.50
10	A	1534	1534	5.78
11	A	1516	1516	1.57
12	A	1462	1462	14.82
13	A	1445	1445	5.79
14	A	1409	1409	1.15
15	A	1328	1328	0.78
16	A	1294	1294	0.80
17	A	1204	1204	1.76
18	A	1146	1146	12.64
19	A	1109	1109	41.53
20	A	1002	1002	38.11
21	A	939	939	3.34
22	A	893	893	3.67
23	A	785	785	0.46
24	A	487	487	3.44
25	A	320	320	1.18
26	A	229	229	2.01
27	A	149	149	2.33

Unscaled Zero Point Vibrational Energy (zpe) 21601.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21601.3 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 B2PLYP/6-31G**

A	B	C
0.47700	0.17333	0.14471

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.802	0.520	0.291
C2	-0.595	0.666	-0.278
C3	-1.512	-0.488	0.119
F4	1.373	-0.668	-0.169
H5	1.449	1.346	-0.017
H6	0.780	0.479	1.384
H7	-0.521	0.730	-1.367
H8	-1.005	1.621	0.068
H9	-2.501	-0.381	-0.329
H10	-1.087	-1.437	-0.210
H11	-1.638	-0.534	1.204

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5153	2.5300	1.3967	1.0934	1.0946	2.1310	2.1271	3.4791	2.7656	2.8101
C2	1.5153		1.5272	2.3806	2.1699	2.1658	1.0935	1.0949	2.1752	2.1610	2.1736
C3	2.5300	1.5272		2.9052	3.4860	2.7915	2.1625	2.1704	1.0909	1.0900	1.0928
F4	1.3967	2.3806	2.9052		2.0216	2.0200	2.6412	3.3093	3.8879	2.5778	3.3117
H5	1.0934	2.1699	3.4860	2.0216		1.7783	2.4663	2.4704	4.3222	3.7701	3.8149
H6	1.0946	2.1658	2.7915	2.0200	1.7783		3.0539	2.4950	3.8003	3.1143	2.6280
H7	2.1310	1.0935	2.1625	2.6412	2.4663	3.0539		1.7571	2.4965	2.5206	3.0750
H8	2.1271	1.0949	2.1704	3.3093	2.4704	2.4950	1.7571		2.5308	3.0715	2.5176
H9	3.4791	2.1752	1.0909	3.8879	4.3222	3.8003	2.4965	2.5308		1.7683	1.7660
H10	2.7656	2.1610	1.0900	2.5778	3.7701	3.1143	2.5206	3.0715	1.7683		1.7651
H11	2.8101	2.1736	1.0928	3.3117	3.8149	2.6280	3.0750	2.5176	1.7660	1.7651

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	112.521	C1	C2	H7	108.458
C1	C2	H8	108.082	C2	C1	F4	109.607
C2	C1	H5	111.547	C2	C1	H6	111.146
C2	C3	H9	111.281	C2	C3	H10	110.196
C2	C3	H11	111.035	C3	C2	H7	110.106
C3	C2	H8	110.654	F4	C1	H5	107.941
F4	C1	H6	107.739	H5	C1	H6	108.733
H7	C2	H8	106.821	H9	C3	H10	108.350
H9	C3	H11	107.938	H10	C3	H11	107.923

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.151
2	C	-0.226
3	C	-0.326
4	F	-0.340
5	H	0.094
6	H	0.091
7	H	0.116
8	H	0.100
9	H	0.108
10	H	0.128
11	H	0.104

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

	x	y	z	Total
	-0.862	1.374	0.427	1.677
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.669	1.628	0.592
y	1.628	-25.267	0.059
z	0.592	0.059	-24.717

Traceless
	x	y	z
x	-1.677	1.628	0.592
y	1.628	0.426	0.059
z	0.592	0.059	1.250

Polar
3z²-r²	2.501
x²-y²	-1.402
xy	1.628
xz	0.592
yz	0.059

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

	x	y	z
x	5.229	0.210	0.029
y	0.210	4.898	-0.016
z	0.029	-0.016	4.775

<r²> (average value of r²) Å²

<r²>	90.878
(<r²>)^1/2	9.533

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

using model chemistry: B2PLYP/6-31G**

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: B2PLYP/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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