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 mPW1PW91/6-311G*

	hartrees
Energy at 0K	-218.372365
Energy at 298.15K	-218.380212
HF Energy	-218.372365
Nuclear repulsion energy	128.313756

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	2995	33.72
2	A'	3068	2928	56.70
3	A'	3058	2919	32.65
4	A'	3053	2914	12.94
5	A'	1541	1470	5.58
6	A'	1527	1458	5.79
7	A'	1512	1443	0.26
8	A'	1454	1388	17.95
9	A'	1433	1367	3.51
10	A'	1347	1286	0.54
11	A'	1155	1103	2.01
12	A'	1087	1038	98.31
13	A'	1060	1011	17.62
14	A'	913	871	9.83
15	A'	455	434	6.66
16	A'	267	255	3.45
17	A"	3131	2988	100.60
18	A"	3111	2969	5.70
19	A"	3091	2950	5.68
20	A"	1524	1454	10.06
21	A"	1337	1276	0.08
22	A"	1288	1229	0.67
23	A"	1206	1151	1.45
24	A"	904	863	2.11
25	A"	772	737	2.35
26	A"	236	225	0.00
27	A"	128	122	3.21

Unscaled Zero Point Vibrational Energy (zpe) 21397.4 cm^-1
Scaled (by 0.9544) 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 mPW1PW91/6-311G*

A	B	C
0.91621	0.12532	0.11748

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	-0.782	0.000
C2	0.000	0.722	0.000
C3	-1.453	1.178	0.000
F4	1.458	-1.155	0.000
H5	-0.343	-1.220	0.889
H6	-0.343	-1.220	-0.889
H7	0.523	1.113	-0.877
H8	0.523	1.113	0.877
H9	-1.523	2.267	0.000
H10	-1.988	0.816	-0.882
H11	-1.988	0.816	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5094	2.5148	1.3860	1.0944	1.0944	2.1271	2.1271	3.4649	2.7904	2.7904
C2	1.5094		1.5224	2.3762	2.1630	2.1630	1.0939	1.0939	2.1693	2.1767	2.1767
C3	2.5148	1.5224		3.7296	2.7879	2.7879	2.1628	2.1628	1.0911	1.0933	1.0933
F4	1.3860	2.3762	3.7296		2.0087	2.0087	2.6051	2.6051	4.5376	4.0660	4.0660
H5	1.0944	2.1630	2.7879	2.0087		1.7779	3.0518	2.4888	3.7869	3.1603	2.6176
H6	1.0944	2.1630	2.7879	2.0087	1.7779		2.4888	3.0518	3.7869	2.6176	3.1603
H7	2.1271	1.0939	2.1628	2.6051	3.0518	2.4888		1.7545	2.5074	2.5288	3.0804
H8	2.1271	1.0939	2.1628	2.6051	2.4888	3.0518	1.7545		2.5074	3.0804	2.5288
H9	3.4649	2.1693	1.0911	4.5376	3.7869	3.7869	2.5074	2.5074		1.7603	1.7603
H10	2.7904	2.1767	1.0933	4.0660	3.1603	2.6176	2.5288	3.0804	1.7603		1.7635
H11	2.7904	2.1767	1.0933	4.0660	2.6176	3.1603	3.0804	2.5288	1.7603	1.7635

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	112.082	C1	C2	H7	108.533
C1	C2	H8	108.533	C2	C1	F4	110.231
C2	C1	H5	111.341	C2	C1	H6	111.341
C2	C3	H9	111.128	C2	C3	H10	111.596
C2	C3	H11	111.596	C3	C2	H7	110.440
C3	C2	H8	110.440	F4	C1	H5	107.573
F4	C1	H6	107.573	H5	C1	H6	108.630
H7	C2	H8	106.632	H9	C3	H10	107.391
H9	C3	H11	107.391	H10	C3	H11	107.515

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.078
2	C	-0.497
3	C	-0.672
4	F	-0.280
5	H	0.195
6	H	0.195
7	H	0.228
8	H	0.228
9	H	0.234
10	H	0.222
11	H	0.222

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

	x	y	z	Total
	-1.747	0.774	0.000	1.911
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.342	2.222	0.000
y	2.222	-25.916	0.000
z	0.000	0.000	-24.529

Traceless
	x	y	z
x	-3.119	2.222	0.000
y	2.222	0.519	0.000
z	0.000	0.000	2.600

Polar
3z²-r²	5.199
x²-y²	-2.426
xy	2.222
xz	0.000
yz	0.000

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

	x	y	z
x	5.393	-0.255	0.000
y	-0.255	5.352	0.000
z	0.000	0.000	4.867

<r²> (average value of r²) Å²

<r²>	103.004
(<r²>)^1/2	10.149

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-218.372945
Energy at 298.15K
HF Energy	-218.372945
Nuclear repulsion energy	130.703823

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3004	29.21
2	A	3131	2988	59.86
3	A	3116	2974	51.31
4	A	3094	2953	20.98
5	A	3062	2922	27.27
6	A	3059	2919	39.58
7	A	3054	2915	22.11
8	A	1535	1465	2.46
9	A	1529	1459	11.05
10	A	1516	1447	8.63
11	A	1491	1423	4.07
12	A	1447	1381	12.89
13	A	1429	1364	6.28
14	A	1394	1331	0.51
15	A	1321	1261	1.66
16	A	1292	1233	1.34
17	A	1191	1137	1.39
18	A	1138	1086	11.96
19	A	1106	1056	50.71
20	A	996	951	49.10
21	A	931	889	3.77
22	A	891	851	4.30
23	A	775	740	0.70
24	A	484	462	4.06
25	A	319	304	1.17
26	A	222	212	1.72
27	A	144	138	2.52

Unscaled Zero Point Vibrational Energy (zpe) 21407.2 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 20431.0 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 mPW1PW91/6-311G*

A	B	C
0.48574	0.17154	0.14431

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.797	0.512	0.294
C2	-0.592	0.657	-0.278
C3	-1.522	-0.481	0.117
F4	1.386	-0.658	-0.170
H5	1.442	1.342	-0.004
H6	0.775	0.453	1.387
H7	-0.514	0.718	-1.368
H8	-0.997	1.618	0.059
H9	-2.508	-0.363	-0.335
H10	-1.117	-1.441	-0.208
H11	-1.656	-0.527	1.201

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5095	2.5288	1.3892	1.0932	1.0945	2.1270	2.1205	3.4766	2.7802	2.8142
C2	1.5095		1.5217	2.3775	2.1643	2.1641	1.0945	1.0958	2.1714	2.1635	2.1730
C3	2.5288	1.5217		2.9272	3.4823	2.7859	2.1586	2.1644	1.0916	1.0908	1.0935
F4	1.3892	2.3775	2.9272		2.0081	2.0075	2.6338	3.3027	3.9089	2.6231	3.3393
H5	1.0932	2.1643	3.4823	2.0081		1.7804	2.4654	2.4553	4.3157	3.7868	3.8139
H6	1.0945	2.1641	2.7859	2.0075	1.7804		3.0531	2.5020	3.7963	3.1161	2.6278
H7	2.1270	1.0945	2.1586	2.6338	2.4654	3.0531		1.7551	2.4927	2.5240	3.0751
H8	2.1205	1.0958	2.1644	3.3027	2.4553	2.5020	1.7551		2.5223	3.0725	2.5175
H9	3.4766	2.1714	1.0916	3.9089	4.3157	3.7963	2.4927	2.5223		1.7645	1.7645
H10	2.7802	2.1635	1.0908	2.6231	3.7868	3.1161	2.5240	3.0725	1.7645		1.7639
H11	2.8142	2.1730	1.0935	3.3393	3.8139	2.6278	3.0751	2.5175	1.7645	1.7639

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	113.077	C1	C2	H7	108.481
C1	C2	H8	107.910	C2	C1	F4	110.142
C2	C1	H5	111.520	C2	C1	H6	111.421
C2	C3	H9	111.312	C2	C3	H10	110.733
C2	C3	H11	111.323	C3	C2	H7	110.121
C3	C2	H8	110.501	F4	C1	H5	107.386
F4	C1	H6	107.255	H5	C1	H6	108.941
H7	C2	H8	106.505	H9	C3	H10	107.903
H9	C3	H11	107.703	H10	C3	H11	107.706

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.097
2	C	-0.490
3	C	-0.662
4	F	-0.282
5	H	0.206
6	H	0.197
7	H	0.228
8	H	0.216
9	H	0.226
10	H	0.240
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
	-0.949	1.482	0.470	1.822
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.958	1.734	0.638
y	1.734	-25.411	0.038
z	0.638	0.038	-24.724

Traceless
	x	y	z
x	-1.890	1.734	0.638
y	1.734	0.430	0.038
z	0.638	0.038	1.460

Polar
3z²-r²	2.920
x²-y²	-1.546
xy	1.734
xz	0.638
yz	0.038

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

	x	y	z
x	5.489	0.251	0.057
y	0.251	5.145	-0.043
z	0.057	-0.043	4.981

<r²> (average value of r²) Å²

<r²>	91.162
(<r²>)^1/2	9.548

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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