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/6-311G**

	hartrees
Energy at 0K	-218.370900
Energy at 298.15K	-218.378762
HF Energy	-218.370900
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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	2999	30.24
2	A'	3069	2936	33.75
3	A'	3051	2918	42.56
4	A'	3046	2914	17.09
5	A'	1531	1464	4.03
6	A'	1517	1451	5.00
7	A'	1503	1438	1.33
8	A'	1454	1391	15.62
9	A'	1423	1361	3.68
10	A'	1345	1286	0.42
11	A'	1150	1100	1.82
12	A'	1082	1034	96.66
13	A'	1051	1005	19.83
14	A'	911	871	9.72
15	A'	457	437	6.73
16	A'	274	262	3.58
17	A"	3130	2994	85.92
18	A"	3109	2973	1.13
19	A"	3091	2956	13.96
20	A"	1502	1436	8.89
21	A"	1330	1272	0.01
22	A"	1284	1228	0.89
23	A"	1204	1151	1.39
24	A"	907	867	1.90
25	A"	783	749	2.08
26	A"	223	213	0.00
27	A"	134	128	3.29

Unscaled Zero Point Vibrational Energy (zpe) 21346.1 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 20417.6 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/6-311G**

A	B	C
0.91054	0.12512	0.11725

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.126	-0.780	0.000
C2	0.000	0.728	0.000
C3	-1.462	1.168	0.000
F4	1.465	-1.151	0.000
H5	-0.340	-1.215	0.891
H6	-0.340	-1.215	-0.891
H7	0.516	1.123	-0.880
H8	0.516	1.123	0.880
H9	-1.544	2.256	0.000
H10	-1.988	0.795	-0.884
H11	-1.988	0.795	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5134	2.5137	1.3888	1.0952	1.0952	2.1324	2.1324	3.4658	2.7810	2.7810
C2	1.5134		1.5269	2.3820	2.1640	2.1640	1.0939	1.0939	2.1728	2.1768	2.1768
C3	2.5137	1.5269		3.7339	2.7803	2.7803	2.1655	2.1655	1.0916	1.0940	1.0940
F4	1.3888	2.3820	3.7339		2.0136	2.0136	2.6156	2.6156	4.5454	4.0607	4.0607
H5	1.0952	2.1640	2.7803	2.0136		1.7815	3.0547	2.4892	3.7806	3.1472	2.5993
H6	1.0952	2.1640	2.7803	2.0136	1.7815		2.4892	3.0547	3.7806	2.5993	3.1472
H7	2.1324	1.0939	2.1655	2.6156	3.0547	2.4892		1.7601	2.5109	2.5256	3.0805
H8	2.1324	1.0939	2.1655	2.6156	2.4892	3.0547	1.7601		2.5109	3.0805	2.5256
H9	3.4658	2.1728	1.0916	4.5454	3.7806	3.7806	2.5109	2.5109		1.7647	1.7647
H10	2.7810	2.1768	1.0940	4.0607	3.1472	2.5993	2.5256	3.0805	1.7647		1.7674
H11	2.7810	2.1768	1.0940	4.0607	2.5993	3.1472	3.0805	2.5256	1.7647	1.7674

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	111.538	C1	C2	H7	108.677
C1	C2	H8	108.677	C2	C1	F4	110.245
C2	C1	H5	111.088	C2	C1	H6	111.088
C2	C3	H9	111.063	C2	C3	H10	111.242
C2	C3	H11	111.242	C3	C2	H7	110.348
C3	C2	H8	110.348	F4	C1	H5	107.729
F4	C1	H6	107.729	H5	C1	H6	108.838
H7	C2	H8	107.126	H9	C3	H10	107.684
H9	C3	H11	107.684	H10	C3	H11	107.752

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.111
2	C	-0.301
3	C	-0.345
4	F	-0.285
5	H	0.099
6	H	0.099
7	H	0.130
8	H	0.130
9	H	0.129
10	H	0.117
11	H	0.117

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

	x	y	z	Total
	-1.777	0.775	0.000	1.939
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.342	2.213	0.000
y	2.213	-25.845	0.000
z	0.000	0.000	-24.546

Traceless
	x	y	z
x	-3.146	2.213	0.000
y	2.213	0.599	0.000
z	0.000	0.000	2.547

Polar
3z²-r²	5.094
x²-y²	-2.497
xy	2.213
xz	0.000
yz	0.000

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

	x	y	z
x	5.497	-0.261	0.000
y	-0.261	5.448	0.000
z	0.000	0.000	4.975

<r²> (average value of r²) Å²

<r²>	103.133
(<r²>)^1/2	10.155

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-218.371462
Energy at 298.15K
HF Energy	-218.371462
Nuclear repulsion energy	130.488431

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3004	25.86
2	A	3124	2988	53.47
3	A	3109	2974	44.68
4	A	3091	2957	16.04
5	A	3053	2921	22.95
6	A	3050	2917	35.19
7	A	3047	2914	27.07
8	A	1519	1453	2.97
9	A	1511	1446	10.01
10	A	1505	1440	6.98
11	A	1477	1413	3.79
12	A	1434	1372	9.71
13	A	1425	1363	6.57
14	A	1386	1325	0.79
15	A	1311	1254	1.58
16	A	1281	1225	1.49
17	A	1184	1133	1.52
18	A	1135	1085	11.18
19	A	1099	1052	48.25
20	A	995	952	50.69
21	A	932	891	4.62
22	A	887	848	4.24
23	A	777	744	0.73
24	A	487	466	4.36
25	A	326	312	1.11
26	A	234	224	1.91
27	A	143	137	2.63

Unscaled Zero Point Vibrational Energy (zpe) 21331.7 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 20403.8 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 wB97X-D/6-311G**

A	B	C
0.48464	0.17068	0.14387

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.797	0.512	0.298
C2	-0.593	0.656	-0.283
C3	-1.525	-0.483	0.118
F4	1.391	-0.656	-0.172
H5	1.440	1.347	0.009
H6	0.763	0.444	1.391
H7	-0.511	0.713	-1.373
H8	-0.998	1.617	0.055
H9	-2.512	-0.363	-0.335
H10	-1.116	-1.442	-0.204
H11	-1.655	-0.520	1.204

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5133	2.5327	1.3924	1.0937	1.0953	2.1313	2.1217	3.4802	2.7805	2.8104
C2	1.5133		1.5258	2.3816	2.1674	2.1646	1.0945	1.0960	2.1732	2.1643	2.1735
C3	2.5327	1.5258		2.9359	3.4868	2.7777	2.1643	2.1659	1.0921	1.0917	1.0943
F4	1.3924	2.3816	2.9359		2.0125	2.0118	2.6335	3.3056	3.9171	2.6279	3.3451
H5	1.0937	2.1674	3.4868	2.0125		1.7846	2.4735	2.4537	4.3200	3.7901	3.8079
H6	1.0953	2.1646	2.7777	2.0118	1.7846		3.0550	2.5021	3.7887	3.1041	2.6101
H7	2.1313	1.0945	2.1643	2.6335	2.4735	3.0550		1.7589	2.4978	2.5256	3.0778
H8	2.1217	1.0960	2.1659	3.3056	2.4537	2.5021	1.7589		2.5225	3.0725	2.5140
H9	3.4802	2.1732	1.0921	3.9171	4.3200	3.7887	2.4978	2.5225		1.7689	1.7686
H10	2.7805	2.1643	1.0917	2.6279	3.7901	3.1041	2.5256	3.0725	1.7689		1.7675
H11	2.8104	2.1735	1.0943	3.3451	3.8079	2.6101	3.0778	2.5140	1.7686	1.7675

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	112.889	C1	C2	H7	108.557
C1	C2	H8	107.731	C2	C1	F4	110.028
C2	C1	H5	111.467	C2	C1	H6	111.141
C2	C3	H9	111.140	C2	C3	H10	110.456
C2	C3	H11	111.039	C3	C2	H7	110.284
C3	C2	H8	110.331	F4	C1	H5	107.494
F4	C1	H6	107.331	H5	C1	H6	109.225
H7	C2	H8	106.829	H9	C3	H10	108.191
H9	C3	H11	107.984	H10	C3	H11	107.909

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.094
2	C	-0.301
3	C	-0.332
4	F	-0.288
5	H	0.110
6	H	0.101
7	H	0.130
8	H	0.117
9	H	0.121
10	H	0.135
11	H	0.112

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

	x	y	z	Total
	-0.963	1.488	0.484	1.837
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.930	1.788	0.668
y	1.788	-25.384	0.022
z	0.668	0.022	-24.719

Traceless
	x	y	z
x	-1.879	1.788	0.668
y	1.788	0.440	0.022
z	0.668	0.022	1.438

Polar
3z²-r²	2.877
x²-y²	-1.546
xy	1.788
xz	0.668
yz	0.022

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

	x	y	z
x	5.587	0.248	0.057
y	0.248	5.242	-0.038
z	0.057	-0.038	5.083

<r²> (average value of r²) Å²

<r²>	91.382
(<r²>)^1/2	9.559

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

using model chemistry: wB97X-D/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: wB97X-D/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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