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/6-31G**

	hartrees
Energy at 0K	-218.123496
Energy at 298.15K	-218.131355
HF Energy	-218.123496
Nuclear repulsion energy	128.231691

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3011	24.57
2	A'	3081	2936	36.00
3	A'	3070	2926	20.72
4	A'	3055	2912	32.53
5	A'	1553	1480	2.37
6	A'	1535	1463	6.19
7	A'	1521	1449	0.39
8	A'	1460	1392	20.26
9	A'	1440	1373	3.31
10	A'	1348	1285	1.46
11	A'	1159	1105	6.15
12	A'	1117	1064	93.21
13	A'	1070	1020	2.57
14	A'	917	874	9.48
15	A'	456	434	5.84
16	A'	266	253	2.86
17	A"	3149	3001	64.58
18	A"	3125	2978	10.22
19	A"	3097	2952	22.71
20	A"	1529	1458	8.76
21	A"	1332	1270	0.24
22	A"	1285	1225	0.31
23	A"	1210	1153	1.16
24	A"	904	861	2.16
25	A"	773	737	2.41
26	A"	238	227	0.00
27	A"	132	126	2.68

Unscaled Zero Point Vibrational Energy (zpe) 21490.6 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 20482.7 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 PBE1PBE/6-31G**

A	B	C
0.91137	0.12536	0.11748

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.126	-0.786	0.000
C2	0.000	0.723	0.000
C3	-1.455	1.176	0.000
F4	1.459	-1.151	0.000
H5	-0.350	-1.220	0.890
H6	-0.350	-1.220	-0.890
H7	0.523	1.115	-0.880
H8	0.523	1.115	0.880
H9	-1.525	2.268	0.000
H10	-1.988	0.810	-0.885
H11	-1.988	0.810	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5134	2.5194	1.3816	1.0984	1.0984	2.1321	2.1321	3.4714	2.7926	2.7926
C2	1.5134		1.5239	2.3742	2.1650	2.1650	1.0968	1.0968	2.1712	2.1781	2.1781
C3	2.5194	1.5239		3.7286	2.7847	2.7847	2.1658	2.1658	1.0943	1.0964	1.0964
F4	1.3816	2.3742	3.7286		2.0163	2.0163	2.6050	2.6050	4.5376	4.0629	4.0629
H5	1.0984	2.1650	2.7847	2.0163		1.7793	3.0575	2.4931	3.7868	3.1551	2.6086
H6	1.0984	2.1650	2.7847	2.0163	1.7793		2.4931	3.0575	3.7868	2.6086	3.1551
H7	2.1321	1.0968	2.1658	2.6050	3.0575	2.4931		1.7608	2.5095	2.5298	3.0849
H8	2.1321	1.0968	2.1658	2.6050	2.4931	3.0575	1.7608		2.5095	3.0849	2.5298
H9	3.4714	2.1712	1.0943	4.5376	3.7868	3.7868	2.5095	2.5095		1.7678	1.7678
H10	2.7926	2.1781	1.0964	4.0629	3.1551	2.6086	2.5298	3.0849	1.7678		1.7702
H11	2.7926	2.1781	1.0964	4.0629	2.6086	3.1551	3.0849	2.5298	1.7678	1.7702

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	112.093	C1	C2	H7	108.491
C1	C2	H8	108.491	C2	C1	F4	110.110
C2	C1	H5	110.985	C2	C1	H6	110.985
C2	C3	H9	110.980	C2	C3	H10	111.405
C2	C3	H11	111.405	C3	C2	H7	110.407
C3	C2	H8	110.407	F4	C1	H5	108.242
F4	C1	H6	108.242	H5	C1	H6	108.181
H7	C2	H8	106.776	H9	C3	H10	107.601
H9	C3	H11	107.601	H10	C3	H11	107.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.021
2	C	-0.364
3	C	-0.538
4	F	-0.319
5	H	0.151
6	H	0.151
7	H	0.182
8	H	0.182
9	H	0.185
10	H	0.175
11	H	0.175

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

	x	y	z	Total
	-1.594	0.727	0.000	1.752
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.584	1.983	0.000
y	1.983	-25.504	0.000
z	0.000	0.000	-24.366

Traceless
	x	y	z
x	-2.649	1.983	0.000
y	1.983	0.471	0.000
z	0.000	0.000	2.178

Polar
3z²-r²	4.357
x²-y²	-2.080
xy	1.983
xz	0.000
yz	0.000

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

	x	y	z
x	5.069	-0.221	0.000
y	-0.221	5.075	0.000
z	0.000	0.000	4.725

<r²> (average value of r²) Å²

<r²>	102.764
(<r²>)^1/2	10.137

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-218.124052
Energy at 298.15K
HF Energy	-218.124052
Nuclear repulsion energy	130.770800

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3022	20.94
2	A	3152	3005	39.62
3	A	3120	2974	42.89
4	A	3109	2963	32.49
5	A	3075	2931	19.66
6	A	3072	2928	18.16
7	A	3060	2917	41.30
8	A	1547	1474	0.80
9	A	1537	1465	9.24
10	A	1523	1452	7.99
11	A	1504	1434	2.57
12	A	1455	1387	16.33
13	A	1436	1369	6.61
14	A	1399	1333	0.70
15	A	1321	1259	1.26
16	A	1290	1230	0.93
17	A	1195	1139	1.43
18	A	1149	1095	27.87
19	A	1123	1070	36.61
20	A	1010	962	33.71
21	A	933	889	3.22
22	A	899	857	3.69
23	A	781	744	0.72
24	A	485	462	3.05
25	A	318	303	1.16
26	A	225	214	1.82
27	A	148	141	2.15

Unscaled Zero Point Vibrational Energy (zpe) 21516.9 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 20507.8 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 PBE1PBE/6-31G**

A	B	C
0.48158	0.17327	0.14511

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.802	0.512	0.290
C2	-0.593	0.664	-0.276
C3	-1.513	-0.484	0.118
F4	1.373	-0.663	-0.170
H5	1.449	1.345	-0.011
H6	0.778	0.468	1.388
H7	-0.519	0.730	-1.369
H8	-1.000	1.623	0.071
H9	-2.505	-0.373	-0.332
H10	-1.094	-1.439	-0.213
H11	-1.641	-0.533	1.206

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5129	2.5260	1.3847	1.0973	1.0984	2.1321	2.1280	3.4790	2.7659	2.8104
C2	1.5129		1.5230	2.3738	2.1686	2.1646	1.0973	1.0982	2.1755	2.1622	2.1743
C3	2.5260	1.5230		2.9060	3.4836	2.7869	2.1615	2.1692	1.0946	1.0940	1.0966
F4	1.3847	2.3738	2.9060		2.0159	2.0144	2.6376	3.3033	3.8920	2.5861	3.3160
H5	1.0973	2.1686	3.4836	2.0159		1.7821	2.4690	2.4653	4.3226	3.7756	3.8152
H6	1.0984	2.1646	2.7869	2.0144	1.7821		3.0577	2.4957	3.7999	3.1140	2.6242
H7	2.1321	1.0973	2.1615	2.6376	2.4690	3.0577		1.7611	2.4967	2.5238	3.0795
H8	2.1280	1.0982	2.1692	3.3033	2.4653	2.4957	1.7611		2.5319	3.0762	2.5195
H9	3.4790	2.1755	1.0946	3.8920	4.3226	3.7999	2.4967	2.5319		1.7726	1.7710
H10	2.7659	2.1622	1.0940	2.5861	3.7756	3.1140	2.5238	3.0762	1.7726		1.7699
H11	2.8104	2.1743	1.0966	3.3160	3.8152	2.6242	3.0795	2.5195	1.7710	1.7699

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	112.614	C1	C2	H7	108.485
C1	C2	H8	108.114	C2	C1	F4	109.934
C2	C1	H5	111.367	C2	C1	H6	110.976
C2	C3	H9	111.379	C2	C3	H10	110.350
C2	C3	H11	111.154	C3	C2	H7	110.096
C3	C2	H8	110.650	F4	C1	H5	108.062
F4	C1	H6	107.875	H5	C1	H6	108.512
H7	C2	H8	106.671	H9	C3	H10	108.178
H9	C3	H11	107.847	H10	C3	H11	107.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.012
2	C	-0.363
3	C	-0.525
4	F	-0.318
5	H	0.157
6	H	0.151
7	H	0.181
8	H	0.167
9	H	0.176
10	H	0.192
11	H	0.169

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

	x	y	z	Total
	-0.850	1.335	0.411	1.635
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.400	1.562	0.573
y	1.562	-25.013	0.056
z	0.573	0.056	-24.478

Traceless
	x	y	z
x	-1.655	1.562	0.573
y	1.562	0.426	0.056
z	0.573	0.056	1.229

Polar
3z²-r²	2.457
x²-y²	-1.387
xy	1.562
xz	0.573
yz	0.056

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

	x	y	z
x	5.224	0.227	0.036
y	0.227	4.875	-0.025
z	0.036	-0.025	4.774

<r²> (average value of r²) Å²

<r²>	90.588
(<r²>)^1/2	9.518

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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