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 wB97X-D/TZVP

	hartrees
Energy at 0K	-218.394736
Energy at 298.15K	-218.402605
HF Energy	-218.394736
Nuclear repulsion energy

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3003	27.64
2	A'	3079	2940	31.41
3	A'	3059	2922	36.97
4	A'	3055	2917	17.98
5	A'	1534	1465	5.34
6	A'	1520	1452	4.84
7	A'	1508	1440	1.22
8	A'	1454	1389	16.97
9	A'	1428	1364	2.94
10	A'	1351	1290	0.43
11	A'	1151	1099	1.40
12	A'	1075	1027	98.15
13	A'	1046	999	30.11
14	A'	913	872	9.23
15	A'	458	438	6.64
16	A'	278	265	3.97
17	A"	3139	2998	74.05
18	A"	3118	2977	0.54
19	A"	3099	2959	13.96
20	A"	1505	1437	8.87
21	A"	1334	1274	0.06
22	A"	1289	1231	0.70
23	A"	1206	1152	1.11
24	A"	912	871	1.62
25	A"	783	748	1.60
26	A"	222	212	0.01
27	A"	134	128	3.63

Unscaled Zero Point Vibrational Energy (zpe) 21396.2 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 20433.4 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 wB97X-D/TZVP

A	B	C
0.91225	0.12515	0.11728

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.128	-0.775	0.000
C2	0.000	0.732	0.000
C3	-1.464	1.162	0.000
F4	1.466	-1.153	0.000
H5	-0.337	-1.210	0.889
H6	-0.337	-1.210	-0.889
H7	0.511	1.130	-0.879
H8	0.511	1.130	0.879
H9	-1.552	2.249	0.000
H10	-1.987	0.787	-0.883
H11	-1.987	0.787	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5124	2.5073	1.3895	1.0939	1.0939	2.1328	2.1328	3.4591	2.7736	2.7736
C2	1.5124		1.5256	2.3875	2.1622	2.1622	1.0923	1.0923	2.1698	2.1749	2.1749
C3	2.5073	1.5256		3.7335	2.7722	2.7722	2.1623	2.1623	1.0903	1.0925	1.0925
F4	1.3895	2.3875	3.7335		2.0111	2.0111	2.6257	2.6257	4.5468	4.0572	4.0572
H5	1.0939	2.1622	2.7722	2.0111		1.7785	3.0533	2.4889	3.7718	3.1380	2.5899
H6	1.0939	2.1622	2.7722	2.0111	1.7785		2.4889	3.0533	3.7718	2.5899	3.1380
H7	2.1328	1.0923	2.1623	2.6257	3.0533	2.4889		1.7587	2.5062	2.5218	3.0764
H8	2.1328	1.0923	2.1623	2.6257	2.4889	3.0533	1.7587		2.5062	3.0764	2.5218
H9	3.4591	2.1698	1.0903	4.5468	3.7718	3.7718	2.5062	2.5062		1.7623	1.7623
H10	2.7736	2.1749	1.0925	4.0572	3.1380	2.5899	2.5218	3.0764	1.7623		1.7653
H11	2.7736	2.1749	1.0925	4.0572	2.5899	3.1380	3.0764	2.5218	1.7623	1.7653

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	111.238	C1	C2	H7	108.863
C1	C2	H8	108.863	C2	C1	F4	110.642
C2	C1	H5	111.093	C2	C1	H6	111.093
C2	C3	H9	110.996	C2	C3	H10	111.264
C2	C3	H11	111.264	C3	C2	H7	110.272
C3	C2	H8	110.272	F4	C1	H5	107.555
F4	C1	H6	107.555	H5	C1	H6	108.762
H7	C2	H8	107.229	H9	C3	H10	107.679
H9	C3	H11	107.679	H10	C3	H11	107.789

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.034
2	C	-0.214
3	C	-0.382
4	F	-0.249
5	H	0.097
6	H	0.097
7	H	0.124
8	H	0.124
9	H	0.137
10	H	0.116
11	H	0.116

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

	x	y	z	Total
	-1.889	0.864	0.000	2.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.736	2.343	0.000
y	2.343	-25.947	0.000
z	0.000	0.000	-24.615

Traceless
	x	y	z
x	-3.455	2.343	0.000
y	2.343	0.729	0.000
z	0.000	0.000	2.726

Polar
3z²-r²	5.452
x²-y²	-2.789
xy	2.343
xz	0.000
yz	0.000

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

	x	y	z
x	5.751	-0.285	0.000
y	-0.285	5.659	0.000
z	0.000	0.000	5.230

<r²> (average value of r²) Å²

<r²>	103.189
(<r²>)^1/2	10.158

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-218.394985
Energy at 298.15K
HF Energy	-218.394985
Nuclear repulsion energy	130.386702

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3004	24.24
2	A	3131	2990	47.54
3	A	3114	2974	39.66
4	A	3099	2960	14.12
5	A	3061	2923	20.95
6	A	3057	2920	30.08
7	A	3054	2917	26.59
8	A	1522	1453	3.54
9	A	1514	1446	9.12
10	A	1508	1440	8.43
11	A	1481	1414	4.02
12	A	1437	1372	9.28
13	A	1427	1363	7.23
14	A	1390	1328	0.80
15	A	1315	1255	1.53
16	A	1286	1228	1.19
17	A	1186	1133	1.31
18	A	1136	1085	11.04
19	A	1096	1047	49.16
20	A	994	949	57.78
21	A	935	893	5.21
22	A	884	844	4.50
23	A	776	741	0.87
24	A	488	466	4.55
25	A	327	313	0.97
26	A	229	219	1.67
27	A	140	134	2.72

Unscaled Zero Point Vibrational Energy (zpe) 21366.1 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 20404.6 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 wB97X-D/TZVP

A	B	C
0.48994	0.16858	0.14293

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.792	0.508	0.301
C2	-0.594	0.648	-0.287
C3	-1.535	-0.481	0.118
F4	1.407	-0.649	-0.172
H5	1.430	1.351	0.024
H6	0.753	0.431	1.392
H7	-0.509	0.703	-1.375
H8	-0.994	1.611	0.048
H9	-2.521	-0.346	-0.329
H10	-1.145	-1.446	-0.208
H11	-1.660	-0.517	1.203

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5122	2.5353	1.3926	1.0927	1.0941	2.1309	2.1140	3.4790	2.7983	2.8068
C2	1.5122		1.5243	2.3874	2.1647	2.1627	1.0930	1.0944	2.1686	2.1665	2.1710
C3	2.5353	1.5243		2.9611	3.4863	2.7728	2.1637	2.1613	1.0908	1.0905	1.0928
F4	1.3926	2.3874	2.9611		2.0098	2.0096	2.6359	3.3040	3.9429	2.6742	3.3635
H5	1.0927	2.1647	3.4863	2.0098		1.7819	2.4772	2.4372	4.3141	3.8088	3.7983
H6	1.0941	2.1627	2.7728	2.0096	1.7819		3.0530	2.4992	3.7792	3.1122	2.5994
H7	2.1309	1.0930	2.1637	2.6359	2.4772	3.0530		1.7559	2.4981	2.5262	3.0754
H8	2.1140	1.0944	2.1613	3.3040	2.4372	2.4992	1.7559		2.5104	3.0706	2.5111
H9	3.4790	2.1686	1.0908	3.9429	4.3141	3.7792	2.4981	2.5104		1.7653	1.7656
H10	2.7983	2.1665	1.0905	2.6742	3.8088	3.1122	2.5262	3.0706	1.7653		1.7658
H11	2.8068	2.1710	1.0928	3.3635	3.7983	2.5994	3.0754	2.5111	1.7656	1.7658

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	113.219	C1	C2	H7	108.691
C1	C2	H8	107.305	C2	C1	F4	110.479
C2	C1	H5	111.386	C2	C1	H6	111.143
C2	C3	H9	110.959	C2	C3	H10	110.809
C2	C3	H11	111.029	C3	C2	H7	110.436
C3	C2	H8	110.164	F4	C1	H5	107.314
F4	C1	H6	107.213	H5	C1	H6	109.142
H7	C2	H8	106.775	H9	C3	H10	108.050
H9	C3	H11	107.916	H10	C3	H11	107.949

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.020
2	C	-0.218
3	C	-0.371
4	F	-0.254
5	H	0.114
6	H	0.097
7	H	0.125
8	H	0.111
9	H	0.128
10	H	0.140
11	H	0.108

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

	x	y	z	Total
	-1.085	1.565	0.504	1.970
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.180	1.888	0.755
y	1.888	-25.517	-0.024
z	0.755	-0.024	-24.806

Traceless
	x	y	z
x	-2.019	1.888	0.755
y	1.888	0.476	-0.024
z	0.755	-0.024	1.542

Polar
3z²-r²	3.085
x²-y²	-1.663
xy	1.888
xz	0.755
yz	-0.024

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

	x	y	z
x	5.821	0.215	0.039
y	0.215	5.487	-0.021
z	0.039	-0.021	5.325

<r²> (average value of r²) Å²

<r²>	91.891
(<r²>)^1/2	9.586

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

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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