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 B2PLYP/6-31+G**

	hartrees
Energy at 0K	-218.170160
Energy at 298.15K	-218.177991
HF Energy	-217.968353
Nuclear repulsion energy	127.578658

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 B2PLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3009	28.47
2	A'	3093	2946	66.85
3	A'	3087	2940	0.36
4	A'	3074	2927	21.01
5	A'	1544	1470	3.55
6	A'	1534	1461	4.46
7	A'	1522	1449	0.73
8	A'	1444	1375	16.56
9	A'	1442	1373	2.73
10	A'	1349	1285	1.59
11	A'	1154	1099	1.04
12	A'	1063	1013	33.32
13	A'	1028	979	95.48
14	A'	913	869	8.70
15	A'	449	428	7.18
16	A'	270	257	4.51
17	A"	3160	3009	84.23
18	A"	3143	2994	1.05
19	A"	3125	2976	0.77
20	A"	1529	1456	8.40
21	A"	1331	1268	0.13
22	A"	1281	1220	0.19
23	A"	1204	1146	1.50
24	A"	907	864	1.36
25	A"	775	738	1.30
26	A"	234	223	0.00
27	A"	125	119	4.09

Unscaled Zero Point Vibrational Energy (zpe) 21468.3 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 20446.4 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 B2PLYP/6-31+G**

A	B	C
0.90726	0.12383	0.11606

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.115	-0.781	0.000
C2	0.000	0.729	0.000
C3	-1.463	1.181	0.000
F4	1.472	-1.163	0.000
H5	-0.339	-1.222	0.891
H6	-0.339	-1.222	-0.891
H7	0.518	1.120	-0.880
H8	0.518	1.120	0.880
H9	-1.533	2.270	0.000
H10	-1.992	0.814	-0.883
H11	-1.992	0.814	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5144	2.5173	1.4100	1.0928	1.0928	2.1329	2.1329	3.4670	2.7865	2.7865
C2	1.5144		1.5311	2.3972	2.1713	2.1713	1.0933	1.0933	2.1732	2.1811	2.1811
C3	2.5173	1.5311		3.7558	2.7979	2.7979	2.1688	2.1688	1.0912	1.0931	1.0931
F4	1.4100	2.3972	3.7558		2.0192	2.0192	2.6255	2.6255	4.5619	4.0854	4.0854
H5	1.0928	2.1713	2.7979	2.0192		1.7823	3.0582	2.4933	3.7958	3.1666	2.6226
H6	1.0928	2.1713	2.7979	2.0192	1.7823		2.4933	3.0582	3.7958	2.6226	3.1666
H7	2.1329	1.0933	2.1688	2.6255	3.0582	2.4933		1.7596	2.5109	2.5292	3.0832
H8	2.1329	1.0933	2.1688	2.6255	2.4933	3.0582	1.7596		2.5109	3.0832	2.5292
H9	3.4670	2.1732	1.0912	4.5619	3.7958	3.7958	2.5109	2.5109		1.7634	1.7634
H10	2.7865	2.1811	1.0931	4.0854	3.1666	2.6226	2.5292	3.0832	1.7634		1.7670
H11	2.7865	2.1811	1.0931	4.0854	2.6226	3.1666	3.0832	2.5292	1.7634	1.7670

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	111.493	C1	C2	H7	108.676
C1	C2	H8	108.676	C2	C1	F4	110.062
C2	C1	H5	111.755	C2	C1	H6	111.755
C2	C3	H9	110.823	C2	C3	H10	111.336
C2	C3	H11	111.336	C3	C2	H7	110.354
C3	C2	H8	110.354	F4	C1	H5	106.881
F4	C1	H6	106.881	H5	C1	H6	109.274
H7	C2	H8	107.166	H9	C3	H10	107.666
H9	C3	H11	107.666	H10	C3	H11	107.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.022
2	C	-0.212
3	C	-0.464
4	F	-0.353
5	H	0.131
6	H	0.131
7	H	0.153
8	H	0.153
9	H	0.152
10	H	0.143
11	H	0.143

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

	x	y	z	Total
	-2.050	0.927	0.000	2.250
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.433	2.568	0.000
y	2.568	-26.466	0.000
z	0.000	0.000	-25.040

Traceless
	x	y	z
x	-3.680	2.568	0.000
y	2.568	0.771	0.000
z	0.000	0.000	2.909

Polar
3z²-r²	5.819
x²-y²	-2.967
xy	2.568
xz	0.000
yz	0.000

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

	x	y	z
x	5.801	-0.317	0.000
y	-0.317	5.593	0.000
z	0.000	0.000	5.058

<r²> (average value of r²) Å²

<r²>	104.376
(<r²>)^1/2	10.216

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-218.170479
Energy at 298.15K
HF Energy	-217.968505
Nuclear repulsion energy	129.863486

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 B2PLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3019	23.76
2	A	3155	3005	58.61
3	A	3149	2999	26.08
4	A	3117	2969	17.94
5	A	3092	2945	34.38
6	A	3077	2931	25.25
7	A	3069	2923	22.26
8	A	1539	1466	1.30
9	A	1534	1461	9.55
10	A	1522	1450	6.93
11	A	1502	1431	2.87
12	A	1446	1377	7.79
13	A	1432	1364	10.68
14	A	1400	1333	1.55
15	A	1316	1254	0.92
16	A	1282	1221	0.86
17	A	1190	1133	1.73
18	A	1135	1081	5.36
19	A	1089	1037	42.82
20	A	977	931	66.38
21	A	932	888	6.59
22	A	884	842	5.73
23	A	777	740	1.20
24	A	480	457	4.77
25	A	318	303	1.27
26	A	218	208	1.76
27	A	142	135	2.93

Unscaled Zero Point Vibrational Energy (zpe) 21471.6 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 20449.6 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 B2PLYP/6-31+G**

A	B	C
0.48281	0.16803	0.14200

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.521	0.302
C2	-0.597	0.650	-0.289
C3	-1.536	-0.485	0.120
F4	1.410	-0.657	-0.171
H5	1.438	1.352	0.012
H6	0.764	0.443	1.392
H7	-0.509	0.699	-1.378
H8	-1.002	1.614	0.040
H9	-2.526	-0.349	-0.321
H10	-1.147	-1.449	-0.211
H11	-1.655	-0.523	1.206

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5145	2.5424	1.4120	1.0919	1.0930	2.1322	2.1167	3.4858	2.8112	2.8096
C2	1.5145		1.5288	2.3980	2.1734	2.1724	1.0939	1.0961	2.1726	2.1715	2.1749
C3	2.5424	1.5288		2.9653	3.4973	2.7873	2.1677	2.1675	1.0918	1.0909	1.0935
F4	1.4120	2.3980	2.9653		2.0176	2.0169	2.6420	3.3197	3.9507	2.6770	3.3626
H5	1.0919	2.1734	3.4973	2.0176		1.7847	2.4800	2.4542	4.3262	3.8180	3.8089
H6	1.0930	2.1724	2.7873	2.0169	1.7847		3.0592	2.5136	3.7924	3.1303	2.6113
H7	2.1322	1.0939	2.1677	2.6420	2.4800	3.0592		1.7583	2.5065	2.5265	3.0795
H8	2.1167	1.0961	2.1675	3.3197	2.4542	2.5136	1.7583		2.5113	3.0769	2.5205
H9	3.4858	2.1726	1.0918	3.9507	4.3262	3.7924	2.5065	2.5113		1.7673	1.7662
H10	2.8112	2.1715	1.0909	2.6770	3.8180	3.1303	2.5265	3.0769	1.7673		1.7672
H11	2.8096	2.1749	1.0935	3.3626	3.8089	2.6113	3.0795	2.5205	1.7662	1.7672

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	113.312	C1	C2	H7	108.587
C1	C2	H8	107.263	C2	C1	F4	110.001
C2	C1	H5	111.982	C2	C1	H6	111.830
C2	C3	H9	110.897	C2	C3	H10	110.865
C2	C3	H11	110.981	C3	C2	H7	110.385
C3	C2	H8	110.230	F4	C1	H5	106.670
F4	C1	H6	106.550	H5	C1	H6	109.537
H7	C2	H8	106.809	H9	C3	H10	108.129
H9	C3	H11	107.843	H10	C3	H11	108.001

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.056
2	C	-0.231
3	C	-0.473
4	F	-0.352
5	H	0.131
6	H	0.127
7	H	0.154
8	H	0.140
9	H	0.143
10	H	0.165
11	H	0.140

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

	x	y	z	Total
	-1.168	1.678	0.545	2.115
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.788	2.046	0.807
y	2.046	-25.984	-0.001
z	0.807	-0.001	-25.238

Traceless
	x	y	z
x	-2.176	2.046	0.807
y	2.046	0.529	-0.001
z	0.807	-0.001	1.647

Polar
3z²-r²	3.295
x²-y²	-1.804
xy	2.046
xz	0.807
yz	-0.001

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

	x	y	z
x	5.816	0.171	0.041
y	0.171	5.467	-0.023
z	0.041	-0.023	5.217

<r²> (average value of r²) Å²

<r²>	92.656
(<r²>)^1/2	9.626

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

using model chemistry: B2PLYP/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: B2PLYP/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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