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 mPW1PW91/3-21G*

	hartrees
Energy at 0K	-217.136599
Energy at 298.15K	-217.144476
HF Energy	-217.136599
Nuclear repulsion energy	127.322920

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	2996	21.36
2	A'	3096	2940	22.58
3	A'	3072	2917	20.25
4	A'	3059	2905	28.21
5	A'	1589	1509	2.72
6	A'	1571	1491	8.03
7	A'	1558	1479	2.84
8	A'	1475	1401	22.61
9	A'	1454	1380	1.97
10	A'	1372	1302	0.04
11	A'	1163	1105	1.12
12	A'	1091	1036	56.22
13	A'	1044	992	1.82
14	A'	919	873	14.31
15	A'	444	422	5.16
16	A'	258	245	4.12
17	A"	3156	2997	55.23
18	A"	3128	2970	0.00
19	A"	3098	2941	28.29
20	A"	1572	1492	12.70
21	A"	1367	1299	0.79
22	A"	1303	1238	0.05
23	A"	1213	1152	0.19
24	A"	938	891	2.69
25	A"	798	758	4.85
26	A"	241	229	0.00
27	A"	140	133	3.22

Unscaled Zero Point Vibrational Energy (zpe) 21637.0 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 20546.5 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 mPW1PW91/3-21G*

A	B	C
0.89654	0.12387	0.11595

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	-0.783	0.000
C2	0.000	0.732	0.000
C3	-1.470	1.167	0.000
F4	1.485	-1.154	0.000
H5	-0.371	-1.198	0.889
H6	-0.371	-1.198	-0.889
H7	0.516	1.123	-0.884
H8	0.516	1.123	0.884
H9	-1.553	2.258	0.000
H10	-1.989	0.788	-0.888
H11	-1.989	0.788	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5200	2.5147	1.4172	1.0962	1.0962	2.1383	2.1383	3.4693	2.7734	2.7734
C2	1.5200		1.5333	2.4006	2.1579	2.1579	1.0950	1.0950	2.1769	2.1788	2.1788
C3	2.5147	1.5333		3.7578	2.7562	2.7562	2.1741	2.1741	1.0936	1.0957	1.0957
F4	1.4172	2.4006	3.7578		2.0583	2.0583	2.6276	2.6276	4.5682	4.0776	4.0776
H5	1.0962	2.1579	2.7562	2.0583		1.7789	3.0525	2.4849	3.7596	3.1181	2.5622
H6	1.0962	2.1579	2.7562	2.0583	1.7789		2.4849	3.0525	3.7596	2.5622	3.1181
H7	2.1383	1.0950	2.1741	2.6276	3.0525	2.4849		1.7670	2.5195	2.5270	3.0858
H8	2.1383	1.0950	2.1741	2.6276	2.4849	3.0525	1.7670		2.5195	3.0858	2.5270
H9	3.4693	2.1769	1.0936	4.5682	3.7596	3.7596	2.5195	2.5195		1.7714	1.7714
H10	2.7734	2.1788	1.0957	4.0776	3.1181	2.5622	2.5270	3.0858	1.7714		1.7750
H11	2.7734	2.1788	1.0957	4.0776	2.5622	3.1181	3.0858	2.5270	1.7714	1.7750

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	110.894	C1	C2	H7	108.625
C1	C2	H8	108.625	C2	C1	F4	109.587
C2	C1	H5	110.091	C2	C1	H6	110.091
C2	C3	H9	110.817	C2	C3	H10	110.842
C2	C3	H11	110.842	C3	C2	H7	110.510
C3	C2	H8	110.510	F4	C1	H5	109.294
F4	C1	H6	109.294	H5	C1	H6	108.462
H7	C2	H8	107.583	H9	C3	H10	108.017
H9	C3	H11	108.017	H10	C3	H11	108.190

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.077
2	C	-0.506
3	C	-0.642
4	F	-0.314
5	H	0.204
6	H	0.204
7	H	0.236
8	H	0.236
9	H	0.228
10	H	0.216
11	H	0.216

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

	x	y	z	Total
	-1.807	0.764	0.000	1.962
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.889	2.236	0.000
y	2.236	-25.579	0.000
z	0.000	0.000	-24.403

Traceless
	x	y	z
x	-2.898	2.236	0.000
y	2.236	0.567	0.000
z	0.000	0.000	2.331

Polar
3z²-r²	4.662
x²-y²	-2.310
xy	2.236
xz	0.000
yz	0.000

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

	x	y	z
x	4.768	-0.226	0.000
y	-0.226	4.652	0.000
z	0.000	0.000	4.356

<r²> (average value of r²) Å²

<r²>	103.750
(<r²>)^1/2	10.186

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-217.137750
Energy at 298.15K
HF Energy	-217.137750
Nuclear repulsion energy	130.482964

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3018	13.57
2	A	3156	2997	39.10
3	A	3133	2975	12.83
4	A	3115	2958	45.97
5	A	3088	2932	6.93
6	A	3079	2924	16.77
7	A	3067	2913	40.20
8	A	1584	1504	3.94
9	A	1581	1501	8.92
10	A	1561	1483	9.36
11	A	1540	1463	5.46
12	A	1468	1394	10.70
13	A	1445	1372	14.37
14	A	1420	1349	0.54
15	A	1345	1277	0.66
16	A	1299	1234	0.27
17	A	1201	1140	0.52
18	A	1147	1089	9.65
19	A	1098	1043	26.38
20	A	1013	962	28.88
21	A	961	913	6.65
22	A	891	847	4.46
23	A	800	759	2.33
24	A	488	464	2.30
25	A	315	300	2.28
26	A	249	236	3.45
27	A	163	155	2.88

Unscaled Zero Point Vibrational Energy (zpe) 21692.6 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 20599.3 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 mPW1PW91/3-21G*

A	B	C
0.45313	0.18091	0.14719

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.799	0.548	0.280
C2	-0.611	0.696	-0.272
C3	-1.464	-0.517	0.122
F4	1.336	-0.690	-0.166
H5	1.446	1.363	-0.063
H6	0.777	0.549	1.375
H7	-0.556	0.769	-1.364
H8	-1.045	1.628	0.106
H9	-2.442	-0.496	-0.366
H10	-0.930	-1.422	-0.176
H11	-1.616	-0.547	1.207

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5216	2.5057	1.4217	1.0950	1.0958	2.1416	2.1439	3.4655	2.6612	2.8094
C2	1.5216		1.5340	2.3930	2.1727	2.1594	1.0955	1.0954	2.1865	2.1446	2.1779
C3	2.5057	1.5340		2.8202	3.4687	2.7795	2.1646	2.1850	1.0933	1.0926	1.0957
F4	1.4217	2.3930	2.8202		2.0581	2.0553	2.6731	3.3346	3.7882	2.3821	3.2594
H5	1.0950	2.1727	3.4687	2.0581		1.7828	2.4604	2.5112	4.3198	3.6627	3.8258
H6	1.0958	2.1594	2.7795	2.0553	1.7828		3.0543	2.4685	3.8057	3.0343	2.6375
H7	2.1416	1.0955	2.1646	2.6731	2.4604	3.0543		1.7719	2.4802	2.5206	3.0765
H8	2.1439	1.0954	2.1850	3.3346	2.5112	2.4685	1.7719		2.5856	3.0655	2.5034
H9	3.4655	2.1865	1.0933	3.7882	4.3198	3.8057	2.4802	2.5856		1.7826	1.7772
H10	2.6612	2.1446	1.0926	2.3821	3.6627	3.0343	2.5206	3.0655	1.7826		1.7746
H11	2.8094	2.1779	1.0957	3.2594	3.8258	2.6375	3.0765	2.5034	1.7772	1.7746

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	110.175	C1	C2	H7	108.741
C1	C2	H8	108.926	C2	C1	F4	108.738
C2	C1	H5	111.222	C2	C1	H6	110.115
C2	C3	H9	111.553	C2	C3	H10	108.297
C2	C3	H11	110.722	C3	C2	H7	109.680
C3	C2	H8	111.310	F4	C1	H5	109.031
F4	C1	H6	108.759	H5	C1	H6	108.933
H7	C2	H8	107.943	H9	C3	H10	109.272
H9	C3	H11	108.558	H10	C3	H11	108.377

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.088
2	C	-0.507
3	C	-0.627
4	F	-0.309
5	H	0.210
6	H	0.207
7	H	0.235
8	H	0.218
9	H	0.215
10	H	0.235
11	H	0.209

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

	x	y	z	Total
	-0.790	1.534	0.461	1.786
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.426	1.873	0.612
y	1.873	-25.103	0.063
z	0.612	0.063	-24.468

Traceless
	x	y	z
x	-1.640	1.873	0.612
y	1.873	0.344	0.063
z	0.612	0.063	1.296

Polar
3z²-r²	2.592
x²-y²	-1.323
xy	1.873
xz	0.612
yz	0.063

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

	x	y	z
x	4.793	0.215	0.015
y	0.215	4.556	0.002
z	0.015	0.002	4.406

<r²> (average value of r²) Å²

<r²>	89.565
(<r²>)^1/2	9.464

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

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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