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/3-21G*

	hartrees
Energy at 0K	-217.130797
Energy at 298.15K	-217.138695
HF Energy	-217.130797
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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3002	20.94
2	A'	3115	2953	17.95
3	A'	3085	2924	21.92
4	A'	3076	2915	27.57
5	A'	1595	1511	2.45
6	A'	1574	1492	9.53
7	A'	1565	1483	2.85
8	A'	1484	1407	24.88
9	A'	1465	1388	1.06
10	A'	1381	1309	0.25
11	A'	1166	1105	1.23
12	A'	1087	1030	56.24
13	A'	1041	986	2.92
14	A'	921	873	14.41
15	A'	448	424	5.12
16	A'	267	253	4.27
17	A"	3173	3008	50.99
18	A"	3144	2980	1.04
19	A"	3116	2953	30.23
20	A"	1574	1491	13.38
21	A"	1371	1299	0.86
22	A"	1310	1242	0.06
23	A"	1220	1156	0.17
24	A"	947	898	2.68
25	A"	806	764	4.64
26	A"	237	225	0.00
27	A"	143	135	3.38

Unscaled Zero Point Vibrational Energy (zpe) 21737.9 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 20603.2 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/3-21G*

A	B	C
0.89486	0.12344	0.11556

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.781	0.000
C2	0.000	0.737	0.000
C3	-1.476	1.164	0.000
F4	1.488	-1.156	0.000
H5	-0.367	-1.196	0.890
H6	-0.367	-1.196	-0.890
H7	0.511	1.130	-0.884
H8	0.511	1.130	0.884
H9	-1.564	2.254	0.000
H10	-1.991	0.781	-0.888
H11	-1.991	0.781	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5231	2.5161	1.4193	1.0958	1.0958	2.1422	2.1422	3.4709	2.7720	2.7720
C2	1.5231		1.5366	2.4083	2.1598	2.1598	1.0943	1.0943	2.1787	2.1804	2.1804
C3	2.5161	1.5366		3.7646	2.7558	2.7558	2.1752	2.1752	1.0934	1.0956	1.0956
F4	1.4193	2.4083	3.7646		2.0581	2.0581	2.6391	2.6391	4.5767	4.0802	4.0802
H5	1.0958	2.1598	2.7558	2.0581		1.7799	3.0547	2.4868	3.7590	3.1159	2.5589
H6	1.0958	2.1598	2.7558	2.0581	1.7799		2.4868	3.0547	3.7590	2.5589	3.1159
H7	2.1422	1.0943	2.1752	2.6391	3.0547	2.4868		1.7681	2.5198	2.5264	3.0858
H8	2.1422	1.0943	2.1752	2.6391	2.4868	3.0547	1.7681		2.5198	3.0858	2.5264
H9	3.4709	2.1787	1.0934	4.5767	3.7590	3.7590	2.5198	2.5198		1.7722	1.7722
H10	2.7720	2.1804	1.0956	4.0802	3.1159	2.5589	2.5264	3.0858	1.7722		1.7759
H11	2.7720	2.1804	1.0956	4.0802	2.5589	3.1159	3.0858	2.5264	1.7722	1.7759

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	110.643	C1	C2	H7	108.760
C1	C2	H8	108.760	C2	C1	F4	109.820
C2	C1	H5	110.043	C2	C1	H6	110.043
C2	C3	H9	110.741	C2	C3	H10	110.748
C2	C3	H11	110.748	C3	C2	H7	110.414
C3	C2	H8	110.414	F4	C1	H5	109.153
F4	C1	H6	109.153	H5	C1	H6	108.603
H7	C2	H8	107.775	H9	C3	H10	108.110
H9	C3	H11	108.110	H10	C3	H11	108.281

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.065
2	C	-0.491
3	C	-0.626
4	F	-0.319
5	H	0.199
6	H	0.199
7	H	0.230
8	H	0.230
9	H	0.223
10	H	0.210
11	H	0.210

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

	x	y	z	Total
	-1.848	0.781	0.000	2.006
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.959	2.303	0.000
y	2.303	-25.563	0.000
z	0.000	0.000	-24.338

Traceless
	x	y	z
x	-3.008	2.303	0.000
y	2.303	0.585	0.000
z	0.000	0.000	2.423

Polar
3z²-r²	4.846
x²-y²	-2.396
xy	2.303
xz	0.000
yz	0.000

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

	x	y	z
x	4.741	-0.209	0.000
y	-0.209	4.622	0.000
z	0.000	0.000	4.376

<r²> (average value of r²) Å²

<r²>	104.000
(<r²>)^1/2	10.198

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-217.131555
Energy at 298.15K
HF Energy	-217.131555
Nuclear repulsion energy	130.176259

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3023	13.01
2	A	3167	3001	38.25
3	A	3145	2981	15.05
4	A	3129	2965	39.78
5	A	3099	2938	8.13
6	A	3090	2929	17.07
7	A	3081	2920	38.31
8	A	1586	1503	3.19
9	A	1581	1498	11.12
10	A	1566	1484	9.19
11	A	1547	1466	6.21
12	A	1473	1396	11.29
13	A	1451	1376	14.54
14	A	1426	1351	0.78
15	A	1349	1279	0.64
16	A	1302	1234	0.25
17	A	1204	1141	0.53
18	A	1150	1090	9.17
19	A	1096	1039	24.78
20	A	1014	961	30.67
21	A	966	915	7.76
22	A	887	841	4.35
23	A	803	761	2.05
24	A	492	466	2.43
25	A	320	303	1.92
26	A	233	221	3.45
27	A	154	146	3.23

Unscaled Zero Point Vibrational Energy (zpe) 21749.1 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 20613.8 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/3-21G*

A	B	C
0.45492	0.17849	0.14588

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.799	0.547	0.282
C2	-0.613	0.692	-0.275
C3	-1.475	-0.516	0.122
F4	1.351	-0.686	-0.166
H5	1.442	1.366	-0.055
H6	0.771	0.541	1.377
H7	-0.557	0.764	-1.366
H8	-1.045	1.624	0.104
H9	-2.457	-0.479	-0.356
H10	-0.958	-1.428	-0.188
H11	-1.615	-0.550	1.208

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5243	2.5148	1.4237	1.0947	1.0956	2.1447	2.1428	3.4727	2.6847	2.8086
C2	1.5243		1.5368	2.4017	2.1735	2.1603	1.0948	1.0950	2.1865	2.1500	2.1791
C3	2.5148	1.5368		2.8451	3.4759	2.7812	2.1671	2.1837	1.0933	1.0923	1.0956
F4	1.4237	2.4017	2.8451		2.0578	2.0552	2.6798	3.3395	3.8182	2.4252	3.2717
H5	1.0947	2.1735	3.4759	2.0578		1.7837	2.4651	2.5052	4.3242	3.6859	3.8227
H6	1.0956	2.1603	2.7812	2.0552	1.7837		3.0556	2.4683	3.8031	3.0518	2.6291
H7	2.1447	1.0948	2.1671	2.6798	2.4651	3.0556		1.7718	2.4853	2.5207	3.0778
H8	2.1428	1.0950	2.1837	3.3395	2.5052	2.4683	1.7718		2.5750	3.0674	2.5047
H9	3.4727	2.1865	1.0933	3.8182	4.3242	3.8031	2.4853	2.5750		1.7819	1.7777
H10	2.6847	2.1500	1.0923	2.4252	3.6859	3.0518	2.5207	3.0674	1.7819		1.7747
H11	2.8086	2.1791	1.0956	3.2717	3.8227	2.6291	3.0778	2.5047	1.7777	1.7747

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	110.477	C1	C2	H7	108.837
C1	C2	H8	108.677	C2	C1	F4	109.071
C2	C1	H5	111.120	C2	C1	H6	110.018
C2	C3	H9	111.351	C2	C3	H10	108.545
C2	C3	H11	110.624	C3	C2	H7	109.726
C3	C2	H8	111.031	F4	C1	H5	108.895
F4	C1	H6	108.634	H5	C1	H6	109.059
H7	C2	H8	108.028	H9	C3	H10	109.234
H9	C3	H11	108.609	H10	C3	H11	108.422

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.077
2	C	-0.491
3	C	-0.612
4	F	-0.314
5	H	0.206
6	H	0.202
7	H	0.229
8	H	0.212
9	H	0.210
10	H	0.231
11	H	0.203

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

	x	y	z	Total
	-0.836	1.561	0.474	1.833
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.476	1.921	0.632
y	1.921	-25.054	0.065
z	0.632	0.065	-24.410

Traceless
	x	y	z
x	-1.744	1.921	0.632
y	1.921	0.389	0.065
z	0.632	0.065	1.356

Polar
3z²-r²	2.711
x²-y²	-1.422
xy	1.921
xz	0.632
yz	0.065

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

	x	y	z
x	4.755	0.196	0.009
y	0.196	4.542	0.007
z	0.009	0.007	4.416

<r²> (average value of r²) Å²

<r²>	90.128
(<r²>)^1/2	9.494

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

using model chemistry: wB97X-D/3-21G*

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/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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