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 HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-218.165363
Energy at 298.15K	-218.173181
HF Energy	-218.165363
Nuclear repulsion energy	127.957796

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3008	24.62
2	A'	3074	2935	46.42
3	A'	3063	2924	30.11
4	A'	3058	2920	12.87
5	A'	1518	1450	6.59
6	A'	1509	1441	4.41
7	A'	1497	1429	0.63
8	A'	1427	1363	17.33
9	A'	1419	1355	4.08
10	A'	1330	1270	0.69
11	A'	1147	1095	1.17
12	A'	1075	1027	85.96
13	A'	1052	1004	45.03
14	A'	910	869	9.15
15	A'	452	432	6.94
16	A'	268	255	3.97
17	A"	3142	3000	72.83
18	A"	3124	2983	3.84
19	A"	3105	2965	4.60
20	A"	1505	1437	9.99
21	A"	1316	1257	0.15
22	A"	1268	1211	0.44
23	A"	1189	1135	1.10
24	A"	895	855	1.60
25	A"	766	732	2.21
26	A"	235	224	0.00
27	A"	124	118	3.75

Unscaled Zero Point Vibrational Energy (zpe) 21309.3 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 20346.1 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 HSEh1PBE/6-31+G**

A	B	C
0.90972	0.12479	0.11696

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.778	0.000
C2	0.000	0.728	0.000
C3	-1.459	1.172	0.000
F4	1.465	-1.157	0.000
H5	-0.340	-1.219	0.892
H6	-0.340	-1.219	-0.892
H7	0.520	1.123	-0.881
H8	0.520	1.123	0.881
H9	-1.536	2.263	0.000
H10	-1.990	0.804	-0.885
H11	-1.990	0.804	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5112	2.5105	1.3961	1.0966	1.0966	2.1329	2.1329	3.4639	2.7831	2.7831
C2	1.5112		1.5252	2.3875	2.1683	2.1683	1.0961	1.0961	2.1719	2.1795	2.1795
C3	2.5105	1.5252		3.7385	2.7865	2.7865	2.1662	2.1662	1.0935	1.0957	1.0957
F4	1.3961	2.3875	3.7385		2.0145	2.0145	2.6208	2.6208	4.5504	4.0705	4.0705
H5	1.0966	2.1683	2.7865	2.0145		1.7836	3.0603	2.4948	3.7882	3.1576	2.6106
H6	1.0966	2.1683	2.7865	2.0145	1.7836		2.4948	3.0603	3.7882	2.6106	3.1576
H7	2.1329	1.0961	2.1662	2.6208	3.0603	2.4948		1.7611	2.5104	2.5303	3.0851
H8	2.1329	1.0961	2.1662	2.6208	2.4948	3.0603	1.7611		2.5104	3.0851	2.5303
H9	3.4639	2.1719	1.0935	4.5504	3.7882	3.7882	2.5104	2.5104		1.7657	1.7657
H10	2.7831	2.1795	1.0957	4.0705	3.1576	2.6106	2.5303	3.0851	1.7657		1.7690
H11	2.7831	2.1795	1.0957	4.0705	2.6106	3.1576	3.0851	2.5303	1.7657	1.7690

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	111.545	C1	C2	H7	108.736
C1	C2	H8	108.736	C2	C1	F4	110.350
C2	C1	H5	111.509	C2	C1	H6	111.509
C2	C3	H9	110.996	C2	C3	H10	111.473
C2	C3	H11	111.473	C3	C2	H7	110.392
C3	C2	H8	110.392	F4	C1	H5	107.228
F4	C1	H6	107.228	H5	C1	H6	108.829
H7	C2	H8	106.904	H9	C3	H10	107.520
H9	C3	H11	107.520	H10	C3	H11	107.660

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.056
2	C	-0.256
3	C	-0.537
4	F	-0.321
5	H	0.151
6	H	0.151
7	H	0.179
8	H	0.179
9	H	0.176
10	H	0.167
11	H	0.167

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

	x	y	z	Total
	-1.961	0.904	0.000	2.159
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.950	2.424	0.000
y	2.424	-26.110	0.000
z	0.000	0.000	-24.781

Traceless
	x	y	z
x	-3.504	2.424	0.000
y	2.424	0.756	0.000
z	0.000	0.000	2.748

Polar
3z²-r²	5.497
x²-y²	-2.840
xy	2.424
xz	0.000
yz	0.000

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

	x	y	z
x	5.822	-0.297	0.000
y	-0.297	5.650	0.000
z	0.000	0.000	5.110

<r²> (average value of r²) Å²

<r²>	103.582
(<r²>)^1/2	10.178

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-218.165557
Energy at 298.15K
HF Energy	-218.165557
Nuclear repulsion energy	130.202436

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3014	20.67
2	A	3141	2999	43.62
3	A	3127	2986	37.72
4	A	3103	2963	15.31
5	A	3067	2929	35.38
6	A	3062	2923	28.71
7	A	3057	2918	17.61
8	A	1513	1445	2.09
9	A	1510	1441	11.93
10	A	1496	1429	8.28
11	A	1476	1409	3.95
12	A	1425	1361	11.98
13	A	1417	1353	7.33
14	A	1378	1316	0.72
15	A	1304	1245	1.53
16	A	1273	1216	1.12
17	A	1176	1123	1.34
18	A	1128	1077	8.22
19	A	1100	1051	56.87
20	A	987	942	57.93
21	A	922	881	3.77
22	A	888	848	4.82
23	A	769	735	0.81
24	A	479	457	4.27
25	A	317	302	1.22
26	A	214	205	1.65
27	A	140	134	2.68

Unscaled Zero Point Vibrational Energy (zpe) 21313.2 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 20349.8 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 HSEh1PBE/6-31+G**

A	B	C
0.48735	0.16863	0.14278

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.792	0.512	0.300
C2	-0.594	0.648	-0.286
C3	-1.534	-0.481	0.118
F4	1.406	-0.652	-0.171
H5	1.437	1.351	0.017
H6	0.762	0.435	1.394
H7	-0.509	0.702	-1.378
H8	-0.996	1.616	0.044
H9	-2.525	-0.346	-0.326
H10	-1.146	-1.449	-0.210
H11	-1.659	-0.521	1.206

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5111	2.5358	1.3986	1.0954	1.0967	2.1318	2.1162	3.4831	2.8038	2.8095
C2	1.5111		1.5237	2.3884	2.1702	2.1692	1.0967	1.0983	2.1724	2.1697	2.1740
C3	2.5358	1.5237		2.9592	3.4918	2.7816	2.1653	2.1657	1.0941	1.0936	1.0959
F4	1.3986	2.3884	2.9592		2.0128	2.0120	2.6372	3.3103	3.9457	2.6732	3.3624
H5	1.0954	2.1702	3.4918	2.0128		1.7865	2.4802	2.4468	4.3237	3.8158	3.8079
H6	1.0967	2.1692	2.7816	2.0120	1.7865		3.0608	2.5106	3.7909	3.1240	2.6089
H7	2.1318	1.0967	2.1653	2.6372	2.4802	3.0608		1.7595	2.5042	2.5289	3.0815
H8	2.1162	1.0983	2.1657	3.3103	2.4468	2.5106	1.7595		2.5153	3.0787	2.5207
H9	3.4831	2.1724	1.0941	3.9457	4.3237	3.7909	2.5042	2.5153		1.7694	1.7689
H10	2.8038	2.1697	1.0936	2.6732	3.8158	3.1240	2.5289	3.0787	1.7694		1.7693
H11	2.8095	2.1740	1.0959	3.3624	3.8079	2.6089	3.0815	2.5207	1.7689	1.7693

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	113.353	C1	C2	H7	108.620
C1	C2	H8	107.326	C2	C1	F4	110.277
C2	C1	H5	111.748	C2	C1	H6	111.582
C2	C3	H9	111.110	C2	C3	H10	110.924
C2	C3	H11	111.126	C3	C2	H7	110.386
C3	C2	H8	110.322	F4	C1	H5	106.990
F4	C1	H6	106.849	H5	C1	H6	109.172
H7	C2	H8	106.561	H9	C3	H10	107.965
H9	C3	H11	107.751	H10	C3	H11	107.816

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.022
2	C	-0.274
3	C	-0.547
4	F	-0.319
5	H	0.151
6	H	0.147
7	H	0.179
8	H	0.166
9	H	0.167
10	H	0.187
11	H	0.163

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

	x	y	z	Total
	-1.134	1.605	0.519	2.032
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.372	1.964	0.781
y	1.964	-25.667	-0.024
z	0.781	-0.024	-24.968

Traceless
	x	y	z
x	-2.054	1.964	0.781
y	1.964	0.503	-0.024
z	0.781	-0.024	1.551

Polar
3z²-r²	3.103
x²-y²	-1.705
xy	1.964
xz	0.781
yz	-0.024

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

	x	y	z
x	5.874	0.197	0.052
y	0.197	5.497	-0.032
z	0.052	-0.032	5.272

<r²> (average value of r²) Å²

<r²>	92.116
(<r²>)^1/2	9.598

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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