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 M06-2X/6-31+G**

	hartrees
Energy at 0K	-218.284808
Energy at 298.15K	-218.292556
HF Energy	-218.284808
Nuclear repulsion energy	128.062572

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 M06-2X/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3000	22.63
2	A'	3079	2931	63.91
3	A'	3070	2924	0.75
4	A'	3059	2913	17.47
5	A'	1524	1451	4.80
6	A'	1514	1442	5.78
7	A'	1501	1429	0.36
8	A'	1439	1371	19.04
9	A'	1421	1353	3.80
10	A'	1331	1268	0.51
11	A'	1147	1092	3.23
12	A'	1102	1050	119.13
13	A'	1058	1007	6.33
14	A'	906	862	8.38
15	A'	454	432	7.01
16	A'	265	252	4.32
17	A"	3144	2993	77.69
18	A"	3129	2979	0.06
19	A"	3110	2962	1.64
20	A"	1507	1435	9.29
21	A"	1316	1253	0.05
22	A"	1272	1211	0.68
23	A"	1192	1135	1.60
24	A"	887	845	1.61
25	A"	758	721	1.21
26	A"	214	204	0.04
27	A"	101	97	3.86

Unscaled Zero Point Vibrational Energy (zpe) 21324.3 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 20305.0 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 M06-2X/6-31+G**

A	B	C
0.90545	0.12527	0.11732

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.126	-0.778	0.000
C2	0.000	0.731	0.000
C3	-1.467	1.160	0.000
F4	1.469	-1.145	0.000
H5	-0.334	-1.218	0.893
H6	-0.334	-1.218	-0.893
H7	0.516	1.126	-0.881
H8	0.516	1.126	0.881
H9	-1.557	2.248	0.000
H10	-1.990	0.782	-0.885
H11	-1.990	0.782	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5140	2.5081	1.3919	1.0960	1.0960	2.1342	2.1342	3.4627	2.7732	2.7732
C2	1.5140		1.5282	2.3823	2.1690	2.1690	1.0951	1.0951	2.1743	2.1780	2.1780
C3	2.5081	1.5282		3.7319	2.7805	2.7805	2.1699	2.1699	1.0924	1.0948	1.0948
F4	1.3919	2.3823	3.7319		2.0125	2.0125	2.6161	2.6161	4.5464	4.0563	4.0563
H5	1.0960	2.1690	2.7805	2.0125		1.7850	3.0598	2.4931	3.7822	3.1461	2.5960
H6	1.0960	2.1690	2.7805	2.0125	1.7850		2.4931	3.0598	3.7822	2.5960	3.1461
H7	2.1342	1.0951	2.1699	2.6161	3.0598	2.4931		1.7630	2.5165	2.5287	3.0845
H8	2.1342	1.0951	2.1699	2.6161	2.4931	3.0598	1.7630		2.5165	3.0845	2.5287
H9	3.4627	2.1743	1.0924	4.5464	3.7822	3.7822	2.5165	2.5165		1.7663	1.7663
H10	2.7732	2.1780	1.0948	4.0563	3.1461	2.5960	2.5287	3.0845	1.7663		1.7695
H11	2.7732	2.1780	1.0948	4.0563	2.5960	3.1461	3.0845	2.5287	1.7663	1.7695

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	111.063	C1	C2	H7	108.707
C1	C2	H8	108.707	C2	C1	F4	110.064
C2	C1	H5	111.404	C2	C1	H6	111.404
C2	C3	H9	111.043	C2	C3	H10	111.189
C2	C3	H11	111.189	C3	C2	H7	110.526
C3	C2	H8	110.526	F4	C1	H5	107.380
F4	C1	H6	107.380	H5	C1	H6	109.044
H7	C2	H8	107.204	H9	C3	H10	107.716
H9	C3	H11	107.716	H10	C3	H11	107.822

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.002
2	C	-0.284
3	C	-0.501
4	F	-0.330
5	H	0.144
6	H	0.144
7	H	0.171
8	H	0.171
9	H	0.169
10	H	0.159
11	H	0.159

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

	x	y	z	Total
	-1.956	0.876	0.000	2.143
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.119	2.394	0.000
y	2.394	-26.185	0.000
z	0.000	0.000	-24.901

Traceless
	x	y	z
x	-3.576	2.394	0.000
y	2.394	0.826	0.000
z	0.000	0.000	2.751

Polar
3z²-r²	5.501
x²-y²	-2.935
xy	2.394
xz	0.000
yz	0.000

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

	x	y	z
x	5.753	-0.250	0.000
y	-0.250	5.595	0.000
z	0.000	0.000	5.144

<r²> (average value of r²) Å²

<r²>	103.402
(<r²>)^1/2	10.169

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-218.285240
Energy at 298.15K
HF Energy	-218.285240
Nuclear repulsion energy	130.484271

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 M06-2X/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3012	19.52
2	A	3147	2997	44.82
3	A	3137	2987	35.77
4	A	3114	2965	14.12
5	A	3080	2933	37.16
6	A	3070	2923	30.23
7	A	3068	2922	9.35
8	A	1522	1449	2.50
9	A	1517	1444	9.23
10	A	1505	1433	8.69
11	A	1482	1411	3.42
12	A	1432	1364	12.59
13	A	1423	1355	7.19
14	A	1380	1314	0.61
15	A	1304	1241	1.84
16	A	1277	1216	1.40
17	A	1180	1124	1.90
18	A	1138	1084	34.60
19	A	1114	1061	42.36
20	A	999	952	40.53
21	A	926	882	3.07
22	A	894	851	3.91
23	A	774	737	0.60
24	A	483	460	4.16
25	A	321	306	1.19
26	A	222	212	1.84
27	A	136	129	2.58

Unscaled Zero Point Vibrational Energy (zpe) 21404.3 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 20381.2 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 M06-2X/6-31+G**

A	B	C
0.48305	0.17113	0.14436

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	0.512	0.304
C2	-0.592	0.658	-0.288
C3	-1.522	-0.483	0.120
F4	1.388	-0.655	-0.175
H5	1.447	1.345	0.024
H6	0.757	0.429	1.396
H7	-0.502	0.708	-1.379
H8	-0.998	1.621	0.045
H9	-2.513	-0.361	-0.325
H10	-1.118	-1.444	-0.207
H11	-1.642	-0.519	1.207

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5142	2.5275	1.3943	1.0944	1.0962	2.1330	2.1233	3.4778	2.7831	2.7954
C2	1.5142		1.5269	2.3783	2.1743	2.1699	1.0957	1.0970	2.1746	2.1683	2.1730
C3	2.5275	1.5269		2.9296	3.4877	2.7667	2.1686	2.1689	1.0929	1.0929	1.0951
F4	1.3943	2.3783	2.9296		2.0108	2.0100	2.6231	3.3048	3.9146	2.6274	3.3329
H5	1.0944	2.1743	3.4877	2.0108		1.7880	2.4847	2.4610	4.3260	3.7965	3.7967
H6	1.0962	2.1699	2.7667	2.0100	1.7880		3.0600	2.5152	3.7788	3.0977	2.5863
H7	2.1330	1.0957	2.1686	2.6231	2.4847	3.0600		1.7626	2.5092	2.5267	3.0809
H8	2.1233	1.0970	2.1689	3.3048	2.4610	2.5152	1.7626		2.5217	3.0777	2.5182
H9	3.4778	2.1746	1.0929	3.9146	4.3260	3.7788	2.5092	2.5217		1.7698	1.7698
H10	2.7831	2.1683	1.0929	2.6274	3.7965	3.0977	2.5267	3.0777	1.7698		1.7699
H11	2.7954	2.1730	1.0951	3.3329	3.7967	2.5863	3.0809	2.5182	1.7698	1.7699

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	112.426	C1	C2	H7	108.562
C1	C2	H8	107.740	C2	C1	F4	109.645
C2	C1	H5	111.918	C2	C1	H6	111.449
C2	C3	H9	111.132	C2	C3	H10	110.632
C2	C3	H11	110.871	C3	C2	H7	110.481
C3	C2	H8	110.434	F4	C1	H5	107.185
F4	C1	H6	107.018	H5	C1	H6	109.418
H7	C2	H8	107.005	H9	C3	H10	108.133
H9	C3	H11	107.967	H10	C3	H11	107.983

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.024
2	C	-0.301
3	C	-0.507
4	F	-0.330
5	H	0.145
6	H	0.140
7	H	0.172
8	H	0.159
9	H	0.160
10	H	0.182
11	H	0.156

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

	x	y	z	Total
	-1.089	1.605	0.527	2.010
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.403	1.969	0.791
y	1.969	-25.817	-0.021
z	0.791	-0.021	-25.094

Traceless
	x	y	z
x	-1.947	1.969	0.791
y	1.969	0.431	-0.021
z	0.791	-0.021	1.516

Polar
3z²-r²	3.032
x²-y²	-1.585
xy	1.969
xz	0.791
yz	-0.021

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

	x	y	z
x	5.788	0.205	0.041
y	0.205	5.464	-0.025
z	0.041	-0.025	5.289

<r²> (average value of r²) Å²

<r²>	91.508
(<r²>)^1/2	9.566

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

using model chemistry: M06-2X/6-31+G**

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: M06-2X/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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