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 B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-218.473396
Energy at 298.15K	-218.481210
HF Energy	-218.473396
Nuclear repulsion energy	127.864900

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	2984	28.48
2	A'	3038	2924	56.62
3	A'	3029	2915	15.76
4	A'	3024	2911	12.97
5	A'	1522	1465	4.98
6	A'	1509	1452	2.67
7	A'	1496	1440	0.72
8	A'	1428	1374	12.81
9	A'	1416	1363	0.57
10	A'	1339	1288	0.84
11	A'	1138	1095	1.12
12	A'	1047	1008	72.33
13	A'	1023	985	50.80
14	A'	902	868	8.05
15	A'	449	432	6.43
16	A'	269	259	3.37
17	A"	3094	2978	79.83
18	A"	3074	2959	3.86
19	A"	3054	2940	3.45
20	A"	1503	1447	6.99
21	A"	1319	1270	0.06
22	A"	1271	1223	0.40
23	A"	1192	1147	1.32
24	A"	900	866	1.31
25	A"	769	740	1.88
26	A"	231	223	0.00
27	A"	125	120	3.20

Unscaled Zero Point Vibrational Energy (zpe) 21129.0 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 20338.8 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 B3LYP/Def2TZVPP

A	B	C
0.91270	0.12422	0.11645

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	-0.785	0.000
C2	0.000	0.727	0.000
C3	-1.459	1.185	0.000
F4	1.463	-1.166	0.000
H5	-0.345	-1.218	0.887
H6	-0.345	-1.218	-0.887
H7	0.519	1.119	-0.878
H8	0.519	1.119	0.878
H9	-1.525	2.273	0.000
H10	-1.990	0.822	-0.882
H11	-1.990	0.822	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5171	2.5280	1.3907	1.0935	1.0935	2.1325	2.1325	3.4748	2.7989	2.7989
C2	1.5171		1.5293	2.3921	2.1655	2.1655	1.0921	1.0921	2.1718	2.1790	2.1790
C3	2.5280	1.5293		3.7502	2.7932	2.7932	2.1650	2.1650	1.0898	1.0917	1.0917
F4	1.3907	2.3921	3.7502		2.0146	2.0146	2.6228	2.6228	4.5556	4.0806	4.0806
H5	1.0935	2.1655	2.7932	2.0146		1.7739	3.0528	2.4912	3.7902	3.1614	2.6204
H6	1.0935	2.1655	2.7932	2.0146	1.7739		2.4912	3.0528	3.7902	2.6204	3.1614
H7	2.1325	1.0921	2.1650	2.6228	3.0528	2.4912		1.7552	2.5064	2.5268	3.0789
H8	2.1325	1.0921	2.1650	2.6228	2.4912	3.0528	1.7552		2.5064	3.0789	2.5268
H9	3.4748	2.1718	1.0898	4.5556	3.7902	3.7902	2.5064	2.5064		1.7605	1.7605
H10	2.7989	2.1790	1.0917	4.0806	3.1614	2.6204	2.5268	3.0789	1.7605		1.7634
H11	2.7989	2.1790	1.0917	4.0806	2.6204	3.1614	3.0789	2.5268	1.7605	1.7634

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	112.160	C1	C2	H7	108.541
C1	C2	H8	108.541	C2	C1	F4	110.630
C2	C1	H5	111.058	C2	C1	H6	111.058
C2	C3	H9	110.920	C2	C3	H10	111.385
C2	C3	H11	111.385	C3	C2	H7	110.241
C3	C2	H8	110.241	F4	C1	H5	107.780
F4	C1	H6	107.780	H5	C1	H6	108.405
H7	C2	H8	106.956	H9	C3	H10	107.616
H9	C3	H11	107.616	H10	C3	H11	107.736

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.085
2	C	-0.079
3	C	-0.263
4	F	-0.261
5	H	0.072
6	H	0.072
7	H	0.063
8	H	0.063
9	H	0.090
10	H	0.079
11	H	0.079

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

	x	y	z	Total
	-1.798	0.845	0.000	1.987
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.835	2.275	0.000
y	2.275	-26.226	0.000
z	0.000	0.000	-24.908

Traceless
	x	y	z
x	-3.267	2.275	0.000
y	2.275	0.645	0.000
z	0.000	0.000	2.622

Polar
3z²-r²	5.244
x²-y²	-2.608
xy	2.275
xz	0.000
yz	0.000

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

	x	y	z
x	6.126	-0.389	0.000
y	-0.389	6.021	0.000
z	0.000	0.000	5.393

<r²> (average value of r²) Å²

<r²>	103.904
(<r²>)^1/2	10.193

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-218.473652
Energy at 298.15K
HF Energy	-218.473652
Nuclear repulsion energy	130.067122

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	2992	24.17
2	A	3093	2978	49.08
3	A	3079	2964	41.35
4	A	3056	2942	19.17
5	A	3032	2919	18.14
6	A	3030	2917	38.58
7	A	3021	2908	14.96
8	A	1513	1457	1.88
9	A	1509	1452	8.21
10	A	1497	1441	6.05
11	A	1477	1422	2.42
12	A	1426	1373	8.32
13	A	1410	1357	5.20
14	A	1385	1334	0.43
15	A	1304	1255	1.22
16	A	1274	1227	1.11
17	A	1176	1132	1.45
18	A	1122	1080	8.41
19	A	1074	1034	43.98
20	A	973	937	58.95
21	A	924	889	5.12
22	A	869	837	4.13
23	A	769	741	0.77
24	A	478	460	4.26
25	A	314	303	1.19
26	A	211	203	1.45
27	A	139	134	2.33

Unscaled Zero Point Vibrational Energy (zpe) 21133.4 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 20343.0 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 B3LYP/Def2TZVPP

A	B	C
0.48871	0.16729	0.14191

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	0.512	0.302
C2	-0.594	0.647	-0.287
C3	-1.542	-0.480	0.118
F4	1.414	-0.651	-0.171
H5	1.432	1.352	0.021
H6	0.762	0.436	1.392
H7	-0.507	0.696	-1.376
H8	-0.993	1.613	0.037
H9	-2.526	-0.345	-0.332
H10	-1.157	-1.448	-0.201
H11	-1.673	-0.513	1.202

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5135	2.5442	1.4007	1.0916	1.0929	2.1306	2.1151	3.4863	2.8102	2.8186
C2	1.5135		1.5273	2.3939	2.1675	2.1686	1.0928	1.0945	2.1719	2.1705	2.1742
C3	2.5442	1.5273		2.9752	3.4944	2.7873	2.1649	2.1648	1.0904	1.0897	1.0921
F4	1.4007	2.3939	2.9752		2.0122	2.0121	2.6378	3.3111	3.9553	2.6915	3.3815
H5	1.0916	2.1675	3.4944	2.0122		1.7793	2.4782	2.4395	4.3208	3.8196	3.8096
H6	1.0929	2.1686	2.7873	2.0121	1.7793		3.0556	2.5099	3.7934	3.1251	2.6202
H7	2.1306	1.0928	2.1649	2.6378	2.4782	3.0556		1.7529	2.4999	2.5297	3.0767
H8	2.1151	1.0945	2.1648	3.3111	2.4395	2.5099	1.7529		2.5132	3.0741	2.5170
H9	3.4863	2.1719	1.0904	3.9553	4.3208	3.7934	2.4999	2.5132		1.7633	1.7630
H10	2.8102	2.1705	1.0897	2.6915	3.8196	3.1251	2.5297	3.0741	1.7633		1.7635
H11	2.8186	2.1742	1.0921	3.3815	3.8096	2.6202	3.0767	2.5170	1.7630	1.7635

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	113.579	C1	C2	H7	108.589
C1	C2	H8	107.295	C2	C1	F4	110.402
C2	C1	H5	111.585	C2	C1	H6	111.595
C2	C3	H9	111.034	C2	C3	H10	110.965
C2	C3	H11	111.115	C3	C2	H7	110.337
C3	C2	H8	110.223	F4	C1	H5	107.029
F4	C1	H6	106.944	H5	C1	H6	109.075
H7	C2	H8	106.531	H9	C3	H10	107.966
H9	C3	H11	107.759	H10	C3	H11	107.856

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.082
2	C	-0.088
3	C	-0.246
4	F	-0.266
5	H	0.085
6	H	0.069
7	H	0.065
8	H	0.051
9	H	0.083
10	H	0.096
11	H	0.069

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

	x	y	z	Total
	-1.056	1.481	0.468	1.878
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.417	1.763	0.710
y	1.763	-25.783	-0.014
z	0.710	-0.014	-25.098

Traceless
	x	y	z
x	-1.977	1.763	0.710
y	1.763	0.475	-0.014
z	0.710	-0.014	1.502

Polar
3z²-r²	3.004
x²-y²	-1.634
xy	1.763
xz	0.710
yz	-0.014

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

	x	y	z
x	6.234	0.257	0.056
y	0.257	5.785	-0.032
z	0.056	-0.032	5.527

<r²> (average value of r²) Å²

<r²>	92.532
(<r²>)^1/2	9.619

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

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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