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 BLYP/6-31G**

	hartrees
Energy at 0K	-218.284351
Energy at 298.15K	-218.292079
HF Energy	-218.284351
Nuclear repulsion energy	126.601941

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	3020	32.10
2	A'	2972	2949	52.52
3	A'	2967	2944	8.16
4	A'	2935	2912	40.35
5	A'	1499	1488	1.63
6	A'	1484	1473	2.64
7	A'	1471	1460	0.38
8	A'	1403	1392	15.18
9	A'	1387	1377	1.13
10	A'	1302	1292	4.28
11	A'	1106	1098	1.75
12	A'	1022	1015	83.48
13	A'	999	992	11.92
14	A'	875	868	8.32
15	A'	434	431	5.29
16	A'	258	256	2.62
17	A"	3033	3010	74.91
18	A"	3007	2983	13.00
19	A"	2971	2948	29.65
20	A"	1480	1469	5.30
21	A"	1286	1276	0.20
22	A"	1237	1228	0.11
23	A"	1167	1158	1.04
24	A"	877	870	1.77
25	A"	754	748	1.86
26	A"	230	229	0.00
27	A"	127	126	2.30

Unscaled Zero Point Vibrational Energy (zpe) 20663.1 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 20504.0 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 BLYP/6-31G**

A	B	C
0.89557	0.12172	0.11411

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.798	0.000
C2	0.000	0.728	0.000
C3	-1.467	1.206	0.000
F4	1.477	-1.175	0.000
H5	-0.361	-1.235	0.896
H6	-0.361	-1.235	-0.896
H7	0.530	1.119	-0.885
H8	0.530	1.119	0.885
H9	-1.522	2.305	0.000
H10	-2.010	0.846	-0.890
H11	-2.010	0.846	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5305	2.5558	1.4094	1.1062	1.1062	2.1514	2.1514	3.5106	2.8328	2.8328
C2	1.5305		1.5430	2.4089	2.1873	2.1873	1.1035	1.1035	2.1920	2.2009	2.2009
C3	2.5558	1.5430		3.7865	2.8255	2.8255	2.1859	2.1859	1.1007	1.1028	1.1028
F4	1.4094	2.4089	3.7865		2.0455	2.0455	2.6355	2.6355	4.5943	4.1270	4.1270
H5	1.1062	2.1873	2.8255	2.0455		1.7917	3.0834	2.5169	3.8318	3.1993	2.6545
H6	1.1062	2.1873	2.8255	2.0455	1.7917		2.5169	3.0834	3.8318	2.6545	3.1993
H7	2.1514	1.1035	2.1859	2.6355	3.0834	2.5169		1.7708	2.5297	2.5538	3.1103
H8	2.1514	1.1035	2.1859	2.6355	2.5169	3.0834	1.7708		2.5297	3.1103	2.5538
H9	3.5106	2.1920	1.1007	4.5943	3.8318	3.8318	2.5297	2.5297		1.7777	1.7777
H10	2.8328	2.2009	1.1028	4.1270	3.1993	2.6545	2.5538	3.1103	1.7777		1.7798
H11	2.8328	2.2009	1.1028	4.1270	2.6545	3.1993	3.1103	2.5538	1.7777	1.7798

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	112.518	C1	C2	H7	108.442
C1	C2	H8	108.442	C2	C1	F4	109.982
C2	C1	H5	111.091	C2	C1	H6	111.091
C2	C3	H9	110.914	C2	C3	H10	111.498
C2	C3	H11	111.498	C3	C2	H7	110.264
C3	C2	H8	110.264	F4	C1	H5	108.207
F4	C1	H6	108.207	H5	C1	H6	108.163
H7	C2	H8	106.715	H9	C3	H10	107.563
H9	C3	H11	107.563	H10	C3	H11	107.607

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.141
2	C	-0.175
3	C	-0.297
4	F	-0.301
5	H	0.075
6	H	0.075
7	H	0.095
8	H	0.095
9	H	0.100
10	H	0.096
11	H	0.096

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

	x	y	z	Total
	-1.531	0.723	0.000	1.693
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.612	1.876	0.000
y	1.876	-25.688	0.000
z	0.000	0.000	-24.669

Traceless
	x	y	z
x	-2.434	1.876	0.000
y	1.876	0.453	0.000
z	0.000	0.000	1.980

Polar
3z²-r²	3.961
x²-y²	-1.924
xy	1.876
xz	0.000
yz	0.000

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

	x	y	z
x	5.362	-0.304	0.000
y	-0.304	5.361	0.000
z	0.000	0.000	4.893

<r²> (average value of r²) Å²

<r²>	105.292
(<r²>)^1/2	10.261

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-218.285010
Energy at 298.15K
HF Energy	-218.285010
Nuclear repulsion energy	129.105791

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3032	26.90
2	A	3036	3013	47.33
3	A	2998	2975	45.16
4	A	2981	2958	49.43
5	A	2972	2949	23.63
6	A	2957	2934	16.25
7	A	2938	2915	46.14
8	A	1490	1479	0.07
9	A	1489	1477	5.59
10	A	1473	1462	5.27
11	A	1455	1443	1.19
12	A	1402	1391	14.23
13	A	1378	1368	5.60
14	A	1351	1340	2.28
15	A	1273	1264	0.60
16	A	1239	1229	0.51
17	A	1151	1142	1.26
18	A	1093	1084	8.49
19	A	1042	1034	38.05
20	A	954	947	43.01
21	A	901	894	4.17
22	A	846	840	3.41
23	A	755	749	0.53
24	A	467	463	2.84
25	A	308	305	1.08
26	A	216	215	1.72
27	A	144	143	2.06

Unscaled Zero Point Vibrational Energy (zpe) 20680.8 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 20521.5 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 BLYP/6-31G**

A	B	C
0.46982	0.16840	0.14095

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.809	0.525	0.293
C2	-0.602	0.668	-0.281
C3	-1.535	-0.491	0.120
F4	1.397	-0.673	-0.169
H5	1.457	1.365	-0.017
H6	0.788	0.487	1.398
H7	-0.528	0.732	-1.380
H8	-1.012	1.635	0.064
H9	-2.529	-0.385	-0.343
H10	-1.107	-1.453	-0.201
H11	-1.674	-0.533	1.213

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5303	2.5614	1.4121	1.1052	1.1064	2.1517	2.1458	3.5177	2.7977	2.8523
C2	1.5303		1.5416	2.4102	2.1894	2.1873	1.1040	1.1055	2.1965	2.1817	2.1965
C3	2.5614	1.5416		2.9522	3.5240	2.8270	2.1823	2.1908	1.1010	1.1002	1.1031
F4	1.4121	2.4102	2.9522		2.0453	2.0432	2.6731	3.3450	3.9401	2.6227	3.3711
H5	1.1052	2.1894	3.5240	2.0453		1.7947	2.4894	2.4850	4.3647	3.8141	3.8627
H6	1.1064	2.1873	2.8270	2.0432	1.7947		3.0841	2.5179	3.8463	3.1486	2.6720
H7	2.1517	1.1040	2.1823	2.6731	2.4894	3.0841		1.7713	2.5153	2.5490	3.1050
H8	2.1458	1.1055	2.1908	3.3450	2.4850	2.5179	1.7713		2.5583	3.1007	2.5416
H9	3.5177	2.1965	1.1010	3.9401	4.3647	3.8463	2.5153	2.5583		1.7837	1.7815
H10	2.7977	2.1817	1.1002	2.6227	3.8141	3.1486	2.5490	3.1007	1.7837		1.7801
H11	2.8523	2.1965	1.1031	3.3711	3.8627	2.6720	3.1050	2.5416	1.7815	1.7801

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	112.987	C1	C2	H7	108.444
C1	C2	H8	107.913	C2	C1	F4	109.929
C2	C1	H5	111.327	C2	C1	H6	111.092
C2	C3	H9	111.348	C2	C3	H10	110.227
C2	C3	H11	111.225	C3	C2	H7	110.047
C3	C2	H8	110.633	F4	C1	H5	108.060
F4	C1	H6	107.825	H5	C1	H6	108.489
H7	C2	H8	106.580	H9	C3	H10	108.261
H9	C3	H11	107.858	H10	C3	H11	107.790

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.139
2	C	-0.172
3	C	-0.284
4	F	-0.299
5	H	0.075
6	H	0.075
7	H	0.095
8	H	0.080
9	H	0.091
10	H	0.111
11	H	0.090

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

	x	y	z	Total
	-0.834	1.258	0.380	1.557
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.554	1.509	0.549
y	1.509	-25.232	0.038
z	0.549	0.038	-24.753

Traceless
	x	y	z
x	-1.562	1.509	0.549
y	1.509	0.422	0.038
z	0.549	0.038	1.140

Polar
3z²-r²	2.280
x²-y²	-1.323
xy	1.509
xz	0.549
yz	0.038

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

	x	y	z
x	5.541	0.240	0.043
y	0.240	5.128	-0.017
z	0.043	-0.017	4.959

<r²> (average value of r²) Å²

<r²>	92.761
(<r²>)^1/2	9.631

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

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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