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 B3PW91/6-31+G**

	hartrees
Energy at 0K	-218.314954
Energy at 298.15K	-218.322755
HF Energy	-218.314954
Nuclear repulsion energy	127.696583

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3011	26.24
2	A'	3062	2940	48.65
3	A'	3052	2930	29.91
4	A'	3047	2925	13.21
5	A'	1516	1456	6.20
6	A'	1507	1447	3.95
7	A'	1495	1436	0.62
8	A'	1423	1366	18.95
9	A'	1417	1360	1.25
10	A'	1328	1275	0.83
11	A'	1140	1095	1.11
12	A'	1063	1021	77.46
13	A'	1040	998	53.01
14	A'	905	869	9.18
15	A'	448	430	6.88
16	A'	266	255	3.95
17	A"	3129	3004	76.17
18	A"	3111	2987	3.95
19	A"	3092	2969	4.13
20	A"	1503	1443	9.52
21	A"	1314	1261	0.15
22	A"	1265	1215	0.43
23	A"	1185	1138	1.06
24	A"	894	859	1.58
25	A"	764	734	2.27
26	A"	233	223	0.00
27	A"	123	118	3.72

Unscaled Zero Point Vibrational Energy (zpe) 21229.4 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 20382.3 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 B3PW91/6-31+G**

A	B	C
0.90852	0.12408	0.11632

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.781	0.000
C2	0.000	0.729	0.000
C3	-1.461	1.180	0.000
F4	1.467	-1.163	0.000
H5	-0.341	-1.222	0.892
H6	-0.341	-1.222	-0.892
H7	0.520	1.123	-0.881
H8	0.520	1.123	0.881
H9	-1.531	2.272	0.000
H10	-1.994	0.815	-0.885
H11	-1.994	0.815	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5145	2.5188	1.3998	1.0967	1.0967	2.1360	2.1360	3.4709	2.7931	2.7931
C2	1.5145		1.5287	2.3937	2.1721	2.1721	1.0963	1.0963	2.1739	2.1835	2.1835
C3	2.5188	1.5287		3.7496	2.7965	2.7965	2.1684	2.1684	1.0940	1.0959	1.0959
F4	1.3998	2.3937	3.7496		2.0167	2.0167	2.6266	2.6266	4.5592	4.0835	4.0835
H5	1.0967	2.1721	2.7965	2.0167		1.7841	3.0636	2.4986	3.7975	3.1689	2.6239
H6	1.0967	2.1721	2.7965	2.0167	1.7841		2.4986	3.0636	3.7975	2.6239	3.1689
H7	2.1360	1.0963	2.1684	2.6266	3.0636	2.4986		1.7614	2.5106	2.5333	3.0878
H8	2.1360	1.0963	2.1684	2.6266	2.4986	3.0636	1.7614		2.5106	3.0878	2.5333
H9	3.4709	2.1739	1.0940	4.5592	3.7975	3.7975	2.5106	2.5106		1.7662	1.7662
H10	2.7931	2.1835	1.0959	4.0835	3.1689	2.6239	2.5333	3.0878	1.7662		1.7697
H11	2.7931	2.1835	1.0959	4.0835	2.6239	3.1689	3.0878	2.5333	1.7662	1.7697

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	111.722	C1	C2	H7	108.736
C1	C2	H8	108.736	C2	C1	F4	110.380
C2	C1	H5	111.572	C2	C1	H6	111.572
C2	C3	H9	110.882	C2	C3	H10	111.531
C2	C3	H11	111.531	C3	C2	H7	110.304
C3	C2	H8	110.304	F4	C1	H5	107.133
F4	C1	H6	107.133	H5	C1	H6	108.851
H7	C2	H8	106.895	H9	C3	H10	107.508
H9	C3	H11	107.508	H10	C3	H11	107.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.060
2	C	-0.237
3	C	-0.532
4	F	-0.317
5	H	0.148
6	H	0.148
7	H	0.174
8	H	0.174
9	H	0.173
10	H	0.164
11	H	0.164

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

	x	y	z	Total
	-1.968	0.910	0.000	2.168
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.872	2.450	0.000
y	2.450	-26.042	0.000
z	0.000	0.000	-24.699

Traceless
	x	y	z
x	-3.501	2.450	0.000
y	2.450	0.744	0.000
z	0.000	0.000	2.757

Polar
3z²-r²	5.515
x²-y²	-2.830
xy	2.450
xz	0.000
yz	0.000

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

	x	y	z
x	5.833	-0.310	0.000
y	-0.310	5.663	0.000
z	0.000	0.000	5.110

<r²> (average value of r²) Å²

<r²>	103.981
(<r²>)^1/2	10.197

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-218.315029
Energy at 298.15K
HF Energy	-218.315029
Nuclear repulsion energy	129.864611

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3019	22.16
2	A	3128	3003	45.66
3	A	3114	2990	38.66
4	A	3091	2967	15.19
5	A	3056	2934	34.97
6	A	3051	2930	31.84
7	A	3044	2923	18.06
8	A	1511	1451	2.02
9	A	1508	1448	11.14
10	A	1495	1436	7.82
11	A	1475	1416	3.81
12	A	1422	1366	11.33
13	A	1412	1356	7.69
14	A	1376	1321	0.76
15	A	1301	1249	1.43
16	A	1270	1219	1.07
17	A	1172	1125	1.26
18	A	1123	1078	7.98
19	A	1090	1046	53.58
20	A	981	942	60.70
21	A	920	884	4.20
22	A	879	844	4.73
23	A	766	736	0.80
24	A	475	456	4.27
25	A	314	302	1.22
26	A	210	202	1.60
27	A	139	133	2.68

Unscaled Zero Point Vibrational Energy (zpe) 21233.8 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 20386.6 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 B3PW91/6-31+G**

A	B	C
0.48818	0.16669	0.14151

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	0.512	0.302
C2	-0.595	0.646	-0.287
C3	-1.544	-0.480	0.118
F4	1.417	-0.651	-0.171
H5	1.435	1.355	0.019
H6	0.763	0.434	1.395
H7	-0.509	0.697	-1.380
H8	-0.995	1.615	0.040
H9	-2.534	-0.338	-0.328
H10	-1.164	-1.452	-0.209
H11	-1.671	-0.518	1.206

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5144	2.5462	1.4020	1.0957	1.0969	2.1349	2.1175	3.4914	2.8190	2.8202
C2	1.5144		1.5270	2.3969	2.1721	2.1731	1.0969	1.0988	2.1742	2.1741	2.1778
C3	2.5462	1.5270		2.9805	3.5000	2.7912	2.1680	2.1673	1.0945	1.0938	1.0962
F4	1.4020	2.3969	2.9805		2.0148	2.0145	2.6436	3.3165	3.9665	2.7023	3.3839
H5	1.0957	2.1721	3.5000	2.0148		1.7866	2.4836	2.4437	4.3284	3.8311	3.8159
H6	1.0969	2.1731	2.7912	2.0145	1.7866		3.0642	2.5147	3.7993	3.1372	2.6206
H7	2.1349	1.0969	2.1680	2.6436	2.4836	3.0642		1.7594	2.5056	2.5325	3.0845
H8	2.1175	1.0988	2.1673	3.3165	2.4437	2.5147	1.7594		2.5136	3.0814	2.5236
H9	3.4914	2.1742	1.0945	3.9665	4.3284	3.7993	2.5056	2.5136		1.7696	1.7691
H10	2.8190	2.1741	1.0938	2.7023	3.8311	3.1372	2.5325	3.0814	1.7696		1.7698
H11	2.8202	2.1778	1.0962	3.3839	3.8159	2.6206	3.0845	2.5236	1.7691	1.7698

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	113.683	C1	C2	H7	108.629
C1	C2	H8	107.179	C2	C1	F4	110.480
C2	C1	H5	111.635	C2	C1	H6	111.648
C2	C3	H9	110.991	C2	C3	H10	111.026
C2	C3	H11	111.181	C3	C2	H7	110.359
C3	C2	H8	110.188	F4	C1	H5	106.902
F4	C1	H6	106.808	H5	C1	H6	109.140
H7	C2	H8	106.508	H9	C3	H10	107.934
H9	C3	H11	107.722	H10	C3	H11	107.837

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.022
2	C	-0.254
3	C	-0.544
4	F	-0.316
5	H	0.148
6	H	0.144
7	H	0.175
8	H	0.161
9	H	0.164
10	H	0.184
11	H	0.160

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

	x	y	z	Total
	-1.152	1.603	0.520	2.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.340	1.975	0.786
y	1.975	-25.578	-0.025
z	0.786	-0.025	-24.878

Traceless
	x	y	z
x	-2.111	1.975	0.786
y	1.975	0.531	-0.025
z	0.786	-0.025	1.581

Polar
3z²-r²	3.161
x²-y²	-1.761
xy	1.975
xz	0.786
yz	-0.025

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

	x	y	z
x	5.890	0.194	0.051
y	0.194	5.503	-0.031
z	0.051	-0.031	5.270

<r²> (average value of r²) Å²

<r²>	92.669
(<r²>)^1/2	9.626

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

using model chemistry: B3PW91/6-31+G**

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: B3PW91/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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