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 HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-218.151139
Energy at 298.15K	-218.158985
HF Energy	-218.151139
Nuclear repulsion energy	128.250143

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3013	24.27
2	A'	3076	2935	34.26
3	A'	3064	2924	20.29
4	A'	3044	2905	34.91
5	A'	1535	1465	2.67
6	A'	1519	1449	5.33
7	A'	1504	1436	0.40
8	A'	1449	1383	18.29
9	A'	1426	1360	2.96
10	A'	1337	1276	1.30
11	A'	1153	1100	6.08
12	A'	1111	1060	93.44
13	A'	1065	1016	2.94
14	A'	912	871	9.30
15	A'	455	435	5.84
16	A'	266	254	2.87
17	A"	3145	3001	61.61
18	A"	3121	2979	8.50
19	A"	3089	2948	25.73
20	A"	1512	1443	8.03
21	A"	1323	1262	0.22
22	A"	1277	1219	0.37
23	A"	1203	1148	1.10
24	A"	898	857	2.05
25	A"	770	735	2.40
26	A"	238	227	0.00
27	A"	132	126	2.64

Unscaled Zero Point Vibrational Energy (zpe) 21390.4 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 20412.8 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 HSEh1PBE/6-31G**

A	B	C
0.91242	0.12538	0.11749

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.126	-0.784	0.000
C2	0.000	0.723	0.000
C3	-1.454	1.176	0.000
F4	1.459	-1.151	0.000
H5	-0.352	-1.217	0.889
H6	-0.352	-1.217	-0.889
H7	0.523	1.115	-0.879
H8	0.523	1.115	0.879
H9	-1.527	2.266	0.000
H10	-1.988	0.809	-0.884
H11	-1.988	0.809	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5122	2.5174	1.3832	1.0982	1.0982	2.1305	2.1305	3.4693	2.7903	2.7903
C2	1.5122		1.5232	2.3751	2.1628	2.1628	1.0959	1.0959	2.1711	2.1770	2.1770
C3	2.5174	1.5232		3.7288	2.7804	2.7804	2.1651	2.1651	1.0931	1.0954	1.0954
F4	1.3832	2.3751	3.7288		2.0190	2.0190	2.6050	2.6050	4.5383	4.0627	4.0627
H5	1.0982	2.1628	2.7804	2.0190		1.7775	3.0551	2.4915	3.7822	3.1501	2.6040
H6	1.0982	2.1628	2.7804	2.0190	1.7775		2.4915	3.0551	3.7822	2.6040	3.1501
H7	2.1305	1.0959	2.1651	2.6050	3.0551	2.4915		1.7587	2.5101	2.5294	3.0833
H8	2.1305	1.0959	2.1651	2.6050	2.4915	3.0551	1.7587		2.5101	3.0833	2.5294
H9	3.4693	2.1711	1.0931	4.5383	3.7822	3.7822	2.5101	2.5101		1.7654	1.7654
H10	2.7903	2.1770	1.0954	4.0627	3.1501	2.6040	2.5294	3.0833	1.7654		1.7676
H11	2.7903	2.1770	1.0954	4.0627	2.6040	3.1501	3.0833	2.5294	1.7654	1.7676

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	112.065	C1	C2	H7	108.496
C1	C2	H8	108.496	C2	C1	F4	110.152
C2	C1	H5	110.908	C2	C1	H6	110.908
C2	C3	H9	111.098	C2	C3	H10	111.429
C2	C3	H11	111.429	C3	C2	H7	110.446
C3	C2	H8	110.446	F4	C1	H5	108.363
F4	C1	H6	108.363	H5	C1	H6	108.057
H7	C2	H8	106.715	H9	C3	H10	107.551
H9	C3	H11	107.551	H10	C3	H11	107.583

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.109
2	C	-0.285
3	C	-0.407
4	F	-0.325
5	H	0.110
6	H	0.110
7	H	0.141
8	H	0.141
9	H	0.141
10	H	0.133
11	H	0.133

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

	x	y	z	Total
	-1.600	0.732	0.000	1.760
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.538	1.959	0.000
y	1.959	-25.481	0.000
z	0.000	0.000	-24.397

Traceless
	x	y	z
x	-2.600	1.959	0.000
y	1.959	0.486	0.000
z	0.000	0.000	2.113

Polar
3z²-r²	4.226
x²-y²	-2.057
xy	1.959
xz	0.000
yz	0.000

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

	x	y	z
x	5.162	-0.234	0.000
y	-0.234	5.165	0.000
z	0.000	0.000	4.795

<r²> (average value of r²) Å²

<r²>	102.728
(<r²>)^1/2	10.135

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-218.151687
Energy at 298.15K
HF Energy	-218.151687
Nuclear repulsion energy	130.798799

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3021	20.27
2	A	3148	3004	38.59
3	A	3114	2972	35.99
4	A	3101	2959	38.08
5	A	3068	2928	21.33
6	A	3064	2924	15.60
7	A	3049	2910	42.82
8	A	1529	1459	0.83
9	A	1520	1451	8.70
10	A	1505	1436	7.33
11	A	1487	1419	2.53
12	A	1442	1376	15.30
13	A	1423	1358	5.28
14	A	1386	1322	0.65
15	A	1312	1252	1.27
16	A	1283	1225	1.01
17	A	1188	1134	1.37
18	A	1142	1089	28.62
19	A	1117	1065	36.15
20	A	1003	957	33.53
21	A	927	885	3.09
22	A	895	855	3.76
23	A	775	740	0.71
24	A	484	462	3.12
25	A	318	303	1.15
26	A	221	211	1.84
27	A	147	141	2.24

Unscaled Zero Point Vibrational Energy (zpe) 21405.8 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 20427.6 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 HSEh1PBE/6-31G**

A	B	C
0.48090	0.17358	0.14522

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.801	0.513	0.289
C2	-0.593	0.664	-0.276
C3	-1.512	-0.485	0.118
F4	1.372	-0.664	-0.169
H5	1.447	1.347	-0.013
H6	0.777	0.472	1.387
H7	-0.520	0.731	-1.368
H8	-0.999	1.622	0.071
H9	-2.501	-0.378	-0.334
H10	-1.088	-1.438	-0.209
H11	-1.642	-0.532	1.204

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5121	2.5247	1.3864	1.0969	1.0982	2.1309	2.1261	3.4772	2.7609	2.8106
C2	1.5121		1.5225	2.3740	2.1675	2.1632	1.0965	1.0974	2.1752	2.1600	2.1732
C3	2.5247	1.5225		2.9032	3.4821	2.7866	2.1609	2.1690	1.0934	1.0929	1.0955
F4	1.3864	2.3740	2.9032		2.0182	2.0162	2.6388	3.3028	3.8873	2.5787	3.3148
H5	1.0969	2.1675	3.4821	2.0182		1.7809	2.4668	2.4635	4.3209	3.7705	3.8151
H6	1.0982	2.1632	2.7866	2.0162	1.7809		3.0560	2.4924	3.7994	3.1101	2.6260
H7	2.1309	1.0965	2.1609	2.6388	2.4668	3.0560		1.7590	2.4951	2.5239	3.0778
H8	2.1261	1.0974	2.1690	3.3028	2.4635	2.4924	1.7590		2.5344	3.0742	2.5181
H9	3.4772	2.1752	1.0934	3.8873	4.3209	3.7994	2.4951	2.5344		1.7710	1.7691
H10	2.7609	2.1600	1.0929	2.5787	3.7705	3.1101	2.5239	3.0742	1.7710		1.7678
H11	2.8106	2.1732	1.0955	3.3148	3.8151	2.6260	3.0778	2.5181	1.7691	1.7678

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	112.604	C1	C2	H7	108.494
C1	C2	H8	108.075	C2	C1	F4	109.901
C2	C1	H5	111.363	C2	C1	H6	110.941
C2	C3	H9	111.456	C2	C3	H10	110.273
C2	C3	H11	111.170	C3	C2	H7	110.130
C3	C2	H8	110.723	F4	C1	H5	108.158
F4	C1	H6	107.921	H5	C1	H6	108.448
H7	C2	H8	106.599	H9	C3	H10	108.201
H9	C3	H11	107.844	H10	C3	H11	107.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.100
2	C	-0.282
3	C	-0.394
4	F	-0.324
5	H	0.114
6	H	0.110
7	H	0.140
8	H	0.125
9	H	0.132
10	H	0.150
11	H	0.128

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

	x	y	z	Total
	-0.852	1.330	0.410	1.632
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.366	1.583	0.578
y	1.583	-25.009	0.041
z	0.578	0.041	-24.492

Traceless
	x	y	z
x	-1.616	1.583	0.578
y	1.583	0.420	0.041
z	0.578	0.041	1.195

Polar
3z²-r²	2.391
x²-y²	-1.357
xy	1.583
xz	0.578
yz	0.041

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

	x	y	z
x	5.319	0.236	0.039
y	0.236	4.961	-0.027
z	0.039	-0.027	4.848

<r²> (average value of r²) Å²

<r²>	90.514
(<r²>)^1/2	9.514

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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