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/aug-cc-pVTZ

	hartrees
Energy at 0K	-218.232254
Energy at 298.15K	-218.240084
HF Energy	-218.232254
Nuclear repulsion energy	128.414808

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3007	23.52
2	A'	3055	2939	42.16
3	A'	3045	2928	20.60
4	A'	3037	2921	18.81
5	A'	1512	1454	7.04
6	A'	1500	1443	3.05
7	A'	1486	1430	0.59
8	A'	1421	1367	13.93
9	A'	1409	1355	0.94
10	A'	1330	1279	0.74
11	A'	1145	1101	1.28
12	A'	1077	1035	102.38
13	A'	1050	1010	25.26
14	A'	908	873	8.07
15	A'	454	436	6.50
16	A'	267	257	3.13
17	A"	3118	2999	62.08
18	A"	3096	2978	5.32
19	A"	3074	2957	6.96
20	A"	1495	1438	7.75
21	A"	1317	1266	0.03
22	A"	1268	1220	0.56
23	A"	1189	1143	1.03
24	A"	893	859	1.25
25	A"	761	732	2.47
26	A"	230	221	0.00
27	A"	125	121	3.15

Unscaled Zero Point Vibrational Energy (zpe) 21194.5 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 20384.8 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/aug-cc-pVTZ

A	B	C
0.91586	0.12568	0.11779

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	-0.774	0.000
C2	0.000	0.728	0.000
C3	-1.456	1.165	0.000
F4	1.460	-1.153	0.000
H5	-0.340	-1.212	0.888
H6	-0.340	-1.212	-0.888
H7	0.517	1.123	-0.878
H8	0.517	1.123	0.878
H9	-1.538	2.253	0.000
H10	-1.984	0.795	-0.882
H11	-1.984	0.795	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5071	2.5022	1.3877	1.0941	1.0941	2.1272	2.1272	3.4535	2.7721	2.7721
C2	1.5071		1.5203	2.3805	2.1604	2.1604	1.0929	1.0929	2.1659	2.1718	2.1718
C3	2.5022	1.5203		3.7250	2.7725	2.7725	2.1598	2.1598	1.0902	1.0924	1.0924
F4	1.3877	2.3805	3.7250		2.0083	2.0083	2.6152	2.6152	4.5369	4.0531	4.0531
H5	1.0941	2.1604	2.7725	2.0083		1.7769	3.0509	2.4876	3.7720	3.1403	2.5939
H6	1.0941	2.1604	2.7725	2.0083	1.7769		2.4876	3.0509	3.7720	2.5939	3.1403
H7	2.1272	1.0929	2.1598	2.6152	3.0509	2.4876		1.7560	2.5038	2.5219	3.0752
H8	2.1272	1.0929	2.1598	2.6152	2.4876	3.0509	1.7560		2.5038	3.0752	2.5219
H9	3.4535	2.1659	1.0902	4.5369	3.7720	3.7720	2.5038	2.5038		1.7610	1.7610
H10	2.7721	2.1718	1.0924	4.0531	3.1403	2.5939	2.5219	3.0752	1.7610		1.7635
H11	2.7721	2.1718	1.0924	4.0531	2.5939	3.1403	3.0752	2.5219	1.7610	1.7635

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	111.485	C1	C2	H7	108.753
C1	C2	H8	108.753	C2	C1	F4	110.569
C2	C1	H5	111.317	C2	C1	H6	111.317
C2	C3	H9	111.055	C2	C3	H10	111.399
C2	C3	H11	111.399	C3	C2	H7	110.406
C3	C2	H8	110.406	F4	C1	H5	107.446
F4	C1	H6	107.446	H5	C1	H6	108.581
H7	C2	H8	106.903	H9	C3	H10	107.576
H9	C3	H11	107.576	H10	C3	H11	107.643

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.062
2	C	-0.211
3	C	-0.701
4	F	-0.450
5	H	0.223
6	H	0.223
7	H	0.169
8	H	0.169
9	H	0.210
10	H	0.215
11	H	0.215

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

	x	y	z	Total
	-1.792	0.853	0.000	1.985
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.687	2.246	0.000
y	2.246	-26.012	0.000
z	0.000	0.000	-24.692

Traceless
	x	y	z
x	-3.335	2.246	0.000
y	2.246	0.677	0.000
z	0.000	0.000	2.658

Polar
3z²-r²	5.315
x²-y²	-2.675
xy	2.246
xz	0.000
yz	0.000

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

	x	y	z
x	6.436	-0.405	0.000
y	-0.405	6.268	0.000
z	0.000	0.000	5.562

<r²> (average value of r²) Å²

<r²>	102.879
(<r²>)^1/2	10.143

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-218.232468
Energy at 298.15K
HF Energy	-218.232468
Nuclear repulsion energy	130.643017

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3012	19.87
2	A	3118	2999	39.36
3	A	3096	2978	38.46
4	A	3080	2962	15.40
5	A	3047	2930	21.54
6	A	3044	2928	27.76
7	A	3040	2923	21.14
8	A	1506	1448	2.76
9	A	1500	1443	9.48
10	A	1488	1431	6.83
11	A	1467	1411	3.35
12	A	1419	1365	9.25
13	A	1406	1352	4.60
14	A	1377	1324	0.15
15	A	1302	1252	1.74
16	A	1274	1226	1.45
17	A	1175	1130	1.21
18	A	1127	1084	11.08
19	A	1098	1056	54.95
20	A	985	948	51.85
21	A	920	885	3.01
22	A	886	852	4.11
23	A	766	737	0.78
24	A	478	460	4.01
25	A	314	302	1.21
26	A	211	203	1.43
27	A	141	135	2.20

Unscaled Zero Point Vibrational Energy (zpe) 21197.5 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 20387.8 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/aug-cc-pVTZ

A	B	C
0.49133	0.16955	0.14371

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.789	0.507	0.300
C2	-0.592	0.646	-0.286
C3	-1.530	-0.479	0.117
F4	1.403	-0.648	-0.171
H5	1.429	1.349	0.024
H6	0.753	0.431	1.391
H7	-0.506	0.700	-1.375
H8	-0.990	1.611	0.044
H9	-2.517	-0.349	-0.329
H10	-1.140	-1.445	-0.205
H11	-1.657	-0.514	1.202

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5069	2.5269	1.3908	1.0928	1.0943	2.1259	2.1097	3.4724	2.7908	2.8000
C2	1.5069		1.5196	2.3807	2.1621	2.1611	1.0935	1.0948	2.1670	2.1636	2.1670
C3	2.5269	1.5196		2.9518	3.4795	2.7685	2.1602	2.1601	1.0907	1.0904	1.0927
F4	1.3908	2.3807	2.9518		2.0071	2.0069	2.6282	3.2981	3.9338	2.6649	3.3564
H5	1.0928	2.1621	3.4795	2.0071		1.7802	2.4741	2.4335	4.3099	3.8027	3.7924
H6	1.0943	2.1611	2.7685	2.0069	1.7802		3.0511	2.5001	3.7763	3.1064	2.5958
H7	2.1259	1.0935	2.1602	2.6282	2.4741	3.0511		1.7543	2.4975	2.5247	3.0726
H8	2.1097	1.0948	2.1601	3.2981	2.4335	2.5001	1.7543		2.5121	3.0701	2.5108
H9	3.4724	2.1670	1.0907	3.9338	4.3099	3.7763	2.4975	2.5121		1.7642	1.7640
H10	2.7908	2.1636	1.0904	2.6649	3.8027	3.1064	2.5247	3.0701	1.7642		1.7641
H11	2.8000	2.1670	1.0927	3.3564	3.7924	2.5958	3.0726	2.5108	1.7640	1.7641

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	113.216	C1	C2	H7	108.633
C1	C2	H8	107.305	C2	C1	F4	110.423
C2	C1	H5	111.551	C2	C1	H6	111.376
C2	C3	H9	111.172	C2	C3	H10	110.913
C2	C3	H11	111.047	C3	C2	H7	110.460
C3	C2	H8	110.377	F4	C1	H5	107.222
F4	C1	H6	107.113	H5	C1	H6	108.968
H7	C2	H8	106.583	H9	C3	H10	107.963
H9	C3	H11	107.783	H10	C3	H11	107.814

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.051
2	C	-0.237
3	C	-0.711
4	F	-0.444
5	H	0.215
6	H	0.217
7	H	0.172
8	H	0.185
9	H	0.199
10	H	0.243
11	H	0.212

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

	x	y	z	Total
	-1.061	1.467	0.467	1.870
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.193	1.753	0.711
y	1.753	-25.631	-0.043
z	0.711	-0.043	-24.911

Traceless
	x	y	z
x	-1.922	1.753	0.711
y	1.753	0.421	-0.043
z	0.711	-0.043	1.501

Polar
3z²-r²	3.003
x²-y²	-1.562
xy	1.753
xz	0.711
yz	-0.043

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

	x	y	z
x	6.497	0.253	0.059
y	0.253	6.029	-0.036
z	0.059	-0.036	5.728

<r²> (average value of r²) Å²

<r²>	91.581
(<r²>)^1/2	9.570

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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