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/6-311G*

	hartrees
Energy at 0K	-218.196659
Energy at 298.15K	-218.204505
HF Energy	-218.196659
Nuclear repulsion energy	128.301176

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3007	32.83
2	A'	3063	2939	54.22
3	A'	3052	2929	33.19
4	A'	3047	2924	14.61
5	A'	1534	1472	6.09
6	A'	1521	1460	5.58
7	A'	1506	1445	0.28
8	A'	1449	1390	17.78
9	A'	1427	1370	4.03
10	A'	1342	1288	0.44
11	A'	1154	1107	1.89
12	A'	1086	1042	96.16
13	A'	1060	1017	19.03
14	A'	912	875	9.90
15	A'	455	437	6.68
16	A'	267	256	3.44
17	A"	3126	3000	97.91
18	A"	3105	2980	6.30
19	A"	3085	2960	7.08
20	A"	1518	1457	10.37
21	A"	1332	1278	0.10
22	A"	1283	1231	0.59
23	A"	1203	1154	1.42
24	A"	901	865	2.13
25	A"	771	740	2.35
26	A"	237	228	0.00
27	A"	128	123	3.19

Unscaled Zero Point Vibrational Energy (zpe) 21349.6 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 20487.0 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 HSEh1PBE/6-311G*

A	B	C
0.91510	0.12541	0.11755

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.781	0.000
C2	0.000	0.722	0.000
C3	-1.453	1.176	0.000
F4	1.458	-1.154	0.000
H5	-0.344	-1.219	0.890
H6	-0.344	-1.219	-0.890
H7	0.524	1.114	-0.878
H8	0.524	1.114	0.878
H9	-1.526	2.266	0.000
H10	-1.988	0.812	-0.883
H11	-1.988	0.812	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5087	2.5124	1.3865	1.0958	1.0958	2.1274	2.1274	3.4644	2.7878	2.7878
C2	1.5087		1.5218	2.3762	2.1629	2.1629	1.0951	1.0951	2.1704	2.1768	2.1768
C3	2.5124	1.5218		3.7283	2.7848	2.7848	2.1638	2.1638	1.0922	1.0944	1.0944
F4	1.3865	2.3762	3.7283		2.0108	2.0108	2.6054	2.6054	4.5386	4.0643	4.0643
H5	1.0958	2.1629	2.7848	2.0108		1.7798	3.0532	2.4893	3.7855	3.1572	2.6127
H6	1.0958	2.1629	2.7848	2.0108	1.7798		2.4893	3.0532	3.7855	2.6127	3.1572
H7	2.1274	1.0951	2.1638	2.6054	3.0532	2.4893		1.7563	2.5100	2.5300	3.0824
H8	2.1274	1.0951	2.1638	2.6054	2.4893	3.0532	1.7563		2.5100	3.0824	2.5300
H9	3.4644	2.1704	1.0922	4.5386	3.7855	3.7855	2.5100	2.5100		1.7621	1.7621
H10	2.7878	2.1768	1.0944	4.0643	3.1572	2.6127	2.5300	3.0824	1.7621		1.7650
H11	2.7878	2.1768	1.0944	4.0643	2.6127	3.1572	3.0824	2.5300	1.7621	1.7650

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	111.999	C1	C2	H7	108.533
C1	C2	H8	108.533	C2	C1	F4	110.244
C2	C1	H5	111.297	C2	C1	H6	111.297
C2	C3	H9	111.204	C2	C3	H10	111.579
C2	C3	H11	111.579	C3	C2	H7	110.491
C3	C2	H8	110.491	F4	C1	H5	107.627
F4	C1	H6	107.627	H5	C1	H6	108.603
H7	C2	H8	106.615	H9	C3	H10	107.385
H9	C3	H11	107.385	H10	C3	H11	107.482

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.086
2	C	-0.498
3	C	-0.678
4	F	-0.276
5	H	0.197
6	H	0.197
7	H	0.230
8	H	0.230
9	H	0.236
10	H	0.224
11	H	0.224

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

	x	y	z	Total
	-1.734	0.771	0.000	1.897
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.402	2.198	0.000
y	2.198	-25.994	0.000
z	0.000	0.000	-24.616

Traceless
	x	y	z
x	-3.097	2.198	0.000
y	2.198	0.515	0.000
z	0.000	0.000	2.582

Polar
3z²-r²	5.163
x²-y²	-2.408
xy	2.198
xz	0.000
yz	0.000

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

	x	y	z
x	5.424	-0.250	0.000
y	-0.250	5.385	0.000
z	0.000	0.000	4.902

<r²> (average value of r²) Å²

<r²>	103.015
(<r²>)^1/2	10.150

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-218.197298
Energy at 298.15K
HF Energy	-218.197298
Nuclear repulsion energy	130.721132

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3016	28.31
2	A	3126	3000	57.74
3	A	3110	2984	52.59
4	A	3088	2964	20.96
5	A	3055	2932	22.14
6	A	3053	2930	43.57
7	A	3048	2925	22.62
8	A	1529	1467	2.60
9	A	1524	1462	11.36
10	A	1510	1449	8.83
11	A	1485	1425	4.20
12	A	1442	1384	12.74
13	A	1424	1366	6.47
14	A	1389	1333	0.63
15	A	1317	1263	1.66
16	A	1288	1236	1.27
17	A	1188	1140	1.41
18	A	1135	1090	10.98
19	A	1105	1061	50.89
20	A	994	953	49.22
21	A	928	891	3.65
22	A	892	856	4.40
23	A	774	742	0.68
24	A	483	464	4.00
25	A	319	306	1.17
26	A	223	214	1.76
27	A	145	139	2.47

Unscaled Zero Point Vibrational Energy (zpe) 21358.1 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 20495.3 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 HSEh1PBE/6-311G*

A	B	C
0.48452	0.17206	0.14459

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.796	0.513	0.294
C2	-0.592	0.658	-0.278
C3	-1.518	-0.482	0.117
F4	1.383	-0.659	-0.170
H5	1.444	1.343	-0.004
H6	0.774	0.454	1.388
H7	-0.514	0.720	-1.369
H8	-0.998	1.619	0.060
H9	-2.507	-0.367	-0.334
H10	-1.110	-1.441	-0.208
H11	-1.651	-0.528	1.203

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5089	2.5258	1.3899	1.0944	1.0959	2.1275	2.1214	3.4759	2.7757	2.8108
C2	1.5089		1.5212	2.3765	2.1654	2.1640	1.0958	1.0969	2.1728	2.1632	2.1729
C3	2.5258	1.5212		2.9211	3.4815	2.7831	2.1593	2.1655	1.0927	1.0919	1.0947
F4	1.3899	2.3765	2.9211		2.0100	2.0093	2.6339	3.3036	3.9046	2.6134	3.3330
H5	1.0944	2.1654	3.4815	2.0100		1.7826	2.4666	2.4582	4.3177	3.7838	3.8128
H6	1.0959	2.1640	2.7831	2.0093	1.7826		3.0547	2.5021	3.7951	3.1127	2.6229
H7	2.1275	1.0958	2.1593	2.6339	2.4666	3.0547		1.7571	2.4952	2.5244	3.0767
H8	2.1214	1.0969	2.1655	3.3036	2.4582	2.5021	1.7571		2.5254	3.0742	2.5187
H9	3.4759	2.1728	1.0927	3.9046	4.3177	3.7951	2.4952	2.5254		1.7665	1.7663
H10	2.7757	2.1632	1.0919	2.6134	3.7838	3.1127	2.5244	3.0742	1.7665		1.7655
H11	2.8108	2.1729	1.0947	3.3330	3.8128	2.6229	3.0767	2.5187	1.7663	1.7655

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	112.938	C1	C2	H7	108.490
C1	C2	H8	107.954	C2	C1	F4	110.071
C2	C1	H5	111.579	C2	C1	H6	111.377
C2	C3	H9	111.402	C2	C3	H10	110.682
C2	C3	H11	111.290	C3	C2	H7	110.145
C3	C2	H8	110.562	F4	C1	H5	107.420
F4	C1	H6	107.273	H5	C1	H6	108.948
H7	C2	H8	106.514	H9	C3	H10	107.917
H9	C3	H11	107.706	H10	C3	H11	107.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.105
2	C	-0.492
3	C	-0.667
4	F	-0.278
5	H	0.208
6	H	0.199
7	H	0.230
8	H	0.217
9	H	0.228
10	H	0.241
11	H	0.218

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

	x	y	z	Total
	-0.938	1.476	0.465	1.809
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.016	1.718	0.630
y	1.718	-25.492	0.041
z	0.630	0.041	-24.814

Traceless
	x	y	z
x	-1.863	1.718	0.630
y	1.718	0.423	0.041
z	0.630	0.041	1.440

Polar
3z²-r²	2.880
x²-y²	-1.524
xy	1.718
xz	0.630
yz	0.041

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

	x	y	z
x	5.519	0.255	0.059
y	0.255	5.176	-0.043
z	0.059	-0.043	5.018

<r²> (average value of r²) Å²

<r²>	91.097
(<r²>)^1/2	9.544

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

using model chemistry: HSEh1PBE/6-311G*

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/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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