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 mPW1PW91/6-311G**

	hartrees
Energy at 0K	-218.381941
Energy at 298.15K	-218.389780
HF Energy	-218.381941
Nuclear repulsion energy	128.281393

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3001	28.19
2	A'	3065	2932	43.80
3	A'	3053	2921	28.30
4	A'	3047	2915	18.19
5	A'	1523	1457	5.40
6	A'	1510	1445	4.16
7	A'	1497	1432	0.61
8	A'	1441	1378	15.74
9	A'	1418	1357	3.09
10	A'	1338	1280	0.54
11	A'	1150	1101	1.94
12	A'	1086	1039	98.34
13	A'	1056	1011	16.52
14	A'	910	871	9.70
15	A'	454	434	6.59
16	A'	265	253	3.33
17	A"	3129	2993	81.34
18	A"	3108	2973	6.17
19	A"	3088	2954	8.01
20	A"	1504	1438	8.73
21	A"	1323	1266	0.04
22	A"	1276	1221	0.76
23	A"	1197	1146	1.41
24	A"	899	860	1.95
25	A"	773	740	2.46
26	A"	233	223	0.00
27	A"	125	120	3.13

Unscaled Zero Point Vibrational Energy (zpe) 21302.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20379.6 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 mPW1PW91/6-311G**

A	B	C
0.91525	0.12528	0.11745

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.782	0.000
C2	0.000	0.723	0.000
C3	-1.454	1.177	0.000
F4	1.459	-1.154	0.000
H5	-0.344	-1.218	0.889
H6	-0.344	-1.218	-0.889
H7	0.521	1.114	-0.878
H8	0.521	1.114	0.878
H9	-1.524	2.266	0.000
H10	-1.986	0.812	-0.882
H11	-1.986	0.812	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5102	2.5149	1.3870	1.0946	1.0946	2.1275	2.1275	3.4645	2.7874	2.7874
C2	1.5102		1.5232	2.3772	2.1620	2.1620	1.0936	1.0936	2.1688	2.1754	2.1754
C3	2.5149	1.5232		3.7308	2.7850	2.7850	2.1625	2.1625	1.0910	1.0932	1.0932
F4	1.3870	2.3772	3.7308		2.0114	2.0114	2.6066	2.6066	4.5381	4.0639	4.0639
H5	1.0946	2.1620	2.7850	2.0114		1.7787	3.0510	2.4868	3.7837	3.1554	2.6110
H6	1.0946	2.1620	2.7850	2.0114	1.7787		2.4868	3.0510	3.7837	2.6110	3.1554
H7	2.1275	1.0936	2.1625	2.6066	3.0510	2.4868		1.7566	2.5064	2.5257	3.0788
H8	2.1275	1.0936	2.1625	2.6066	2.4868	3.0510	1.7566		2.5064	3.0788	2.5257
H9	3.4645	2.1688	1.0910	4.5381	3.7837	3.7837	2.5064	2.5064		1.7620	1.7620
H10	2.7874	2.1754	1.0932	4.0639	3.1554	2.6110	2.5257	3.0788	1.7620		1.7648
H11	2.7874	2.1754	1.0932	4.0639	2.6110	3.1554	3.0788	2.5257	1.7620	1.7648

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	112.006	C1	C2	H7	108.526
C1	C2	H8	108.526	C2	C1	F4	110.202
C2	C1	H5	111.196	C2	C1	H6	111.196
C2	C3	H9	111.042	C2	C3	H10	111.434
C2	C3	H11	111.434	C3	C2	H7	110.383
C3	C2	H8	110.383	F4	C1	H5	107.713
F4	C1	H6	107.713	H5	C1	H6	108.687
H7	C2	H8	106.853	H9	C3	H10	107.549
H9	C3	H11	107.549	H10	C3	H11	107.635

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.106
2	C	-0.319
3	C	-0.355
4	F	-0.285
5	H	0.103
6	H	0.103
7	H	0.136
8	H	0.136
9	H	0.132
10	H	0.122
11	H	0.122

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

	x	y	z	Total
	-1.749	0.773	0.000	1.912
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.213	2.182	0.000
y	2.182	-25.810	0.000
z	0.000	0.000	-24.528

Traceless
	x	y	z
x	-3.044	2.182	0.000
y	2.182	0.561	0.000
z	0.000	0.000	2.484

Polar
3z²-r²	4.967
x²-y²	-2.403
xy	2.182
xz	0.000
yz	0.000

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

	x	y	z
x	5.496	-0.282	0.000
y	-0.282	5.460	0.000
z	0.000	0.000	4.941

<r²> (average value of r²) Å²

<r²>	102.967
(<r²>)^1/2	10.147

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-218.382526
Energy at 298.15K
HF Energy	-218.382526
Nuclear repulsion energy	130.686369

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3009	23.45
2	A	3129	2994	48.55
3	A	3111	2976	46.85
4	A	3092	2958	17.48
5	A	3056	2924	12.62
6	A	3055	2923	43.57
7	A	3050	2918	23.34
8	A	1516	1450	1.60
9	A	1511	1446	10.52
10	A	1497	1432	7.76
11	A	1475	1411	3.63
12	A	1434	1371	11.15
13	A	1416	1354	5.35
14	A	1383	1323	0.50
15	A	1309	1252	1.58
16	A	1283	1227	1.51
17	A	1182	1131	1.39
18	A	1132	1083	12.35
19	A	1104	1056	50.03
20	A	993	950	47.64
21	A	926	886	3.64
22	A	889	851	4.30
23	A	774	740	0.69
24	A	481	460	4.13
25	A	317	303	1.19
26	A	219	209	1.72
27	A	145	138	2.56

Unscaled Zero Point Vibrational Energy (zpe) 21310.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20387.9 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 mPW1PW91/6-311G**

A	B	C
0.48519	0.17158	0.14436

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.797	0.512	0.295
C2	-0.592	0.656	-0.280
C3	-1.522	-0.482	0.118
F4	1.386	-0.658	-0.170
H5	1.440	1.345	-0.001
H6	0.770	0.453	1.388
H7	-0.512	0.715	-1.370
H8	-0.996	1.617	0.057
H9	-2.506	-0.368	-0.340
H10	-1.109	-1.441	-0.200
H11	-1.658	-0.519	1.202

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5101	2.5288	1.3904	1.0932	1.0947	2.1271	2.1195	3.4763	2.7731	2.8134
C2	1.5101		1.5225	2.3776	2.1641	2.1630	1.0943	1.0955	2.1714	2.1612	2.1715
C3	2.5288	1.5225		2.9271	3.4821	2.7819	2.1597	2.1649	1.0914	1.0910	1.0935
F4	1.3904	2.3776	2.9271		2.0107	2.0099	2.6317	3.3022	3.9063	2.6149	3.3422
H5	1.0932	2.1641	3.4821	2.0107		1.7814	2.4661	2.4527	4.3153	3.7811	3.8113
H6	1.0947	2.1630	2.7819	2.0099	1.7814		3.0521	2.4994	3.7936	3.1043	2.6226
H7	2.1271	1.0943	2.1597	2.6317	2.4661	3.0521		1.7564	2.4916	2.5239	3.0743
H8	2.1195	1.0955	2.1649	3.3022	2.4527	2.4994	1.7564		2.5254	3.0707	2.5129
H9	3.4763	2.1714	1.0914	3.9063	4.3153	3.7936	2.4916	2.5254		1.7667	1.7661
H10	2.7731	2.1612	1.0910	2.6149	3.7811	3.1043	2.5239	3.0707	1.7667		1.7653
H11	2.8134	2.1715	1.0935	3.3422	3.8113	2.6226	3.0743	2.5129	1.7661	1.7653

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	112.997	C1	C2	H7	108.464
C1	C2	H8	107.811	C2	C1	F4	110.050
C2	C1	H5	111.461	C2	C1	H6	111.280
C2	C3	H9	111.272	C2	C3	H10	110.489
C2	C3	H11	111.160	C3	C2	H7	110.168
C3	C2	H8	110.506	F4	C1	H5	107.509
F4	C1	H6	107.356	H5	C1	H6	109.026
H7	C2	H8	106.659	H9	C3	H10	108.099
H9	C3	H11	107.860	H10	C3	H11	107.824

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.090
2	C	-0.317
3	C	-0.341
4	F	-0.288
5	H	0.112
6	H	0.105
7	H	0.136
8	H	0.123
9	H	0.125
10	H	0.139
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
	-0.950	1.466	0.472	1.810
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.851	1.753	0.648
y	1.753	-25.344	0.019
z	0.648	0.019	-24.694

Traceless
	x	y	z
x	-1.832	1.753	0.648
y	1.753	0.428	0.019
z	0.648	0.019	1.403

Polar
3z²-r²	2.807
x²-y²	-1.507
xy	1.753
xz	0.648
yz	0.019

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

	x	y	z
x	5.605	0.260	0.062
y	0.260	5.237	-0.042
z	0.062	-0.042	5.056

<r²> (average value of r²) Å²

<r²>	91.096
(<r²>)^1/2	9.544

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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