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/cc-pVTZ

	hartrees
Energy at 0K	-218.228513
Energy at 298.15K	-218.236351
HF Energy	-218.228513
Nuclear repulsion energy	128.489040

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3006	24.77
2	A'	3056	2937	41.33
3	A'	3046	2927	18.74
4	A'	3034	2916	24.59
5	A'	1516	1457	5.17
6	A'	1502	1444	4.11
7	A'	1488	1430	0.66
8	A'	1427	1372	14.02
9	A'	1411	1356	1.52
10	A'	1332	1280	0.51
11	A'	1146	1102	1.82
12	A'	1086	1044	104.77
13	A'	1054	1013	11.62
14	A'	908	873	8.65
15	A'	455	437	6.24
16	A'	266	256	2.95
17	A"	3119	2998	65.82
18	A"	3096	2976	6.67
19	A"	3072	2953	10.79
20	A"	1496	1438	7.90
21	A"	1317	1266	0.04
22	A"	1271	1221	0.61
23	A"	1192	1146	1.21
24	A"	894	859	1.49
25	A"	764	734	2.52
26	A"	230	221	0.00
27	A"	128	123	2.87

Unscaled Zero Point Vibrational Energy (zpe) 21216.8 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 20391.5 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/cc-pVTZ

A	B	C
0.91645	0.12583	0.11793

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.126	-0.776	0.000
C2	0.000	0.726	0.000
C3	-1.455	1.165	0.000
F4	1.459	-1.151	0.000
H5	-0.342	-1.212	0.888
H6	-0.342	-1.212	-0.888
H7	0.518	1.121	-0.878
H8	0.518	1.121	0.878
H9	-1.537	2.253	0.000
H10	-1.983	0.795	-0.882
H11	-1.983	0.795	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5074	2.5040	1.3842	1.0946	1.0946	2.1268	2.1268	3.4553	2.7739	2.7739
C2	1.5074		1.5201	2.3773	2.1590	2.1590	1.0930	1.0930	2.1663	2.1716	2.1716
C3	2.5040	1.5201		3.7224	2.7709	2.7709	2.1598	2.1598	1.0902	1.0925	1.0925
F4	1.3842	2.3773	3.7224		2.0090	2.0090	2.6114	2.6114	4.5343	4.0510	4.0510
H5	1.0946	2.1590	2.7709	2.0090		1.7758	3.0497	2.4866	3.7706	3.1385	2.5921
H6	1.0946	2.1590	2.7709	2.0090	1.7758		2.4866	3.0497	3.7706	2.5921	3.1385
H7	2.1268	1.0930	2.1598	2.6114	3.0497	2.4866		1.7556	2.5046	2.5222	3.0752
H8	2.1268	1.0930	2.1598	2.6114	2.4866	3.0497	1.7556		2.5046	3.0752	2.5222
H9	3.4553	2.1663	1.0902	4.5343	3.7706	3.7706	2.5046	2.5046		1.7610	1.7610
H10	2.7739	2.1716	1.0925	4.0510	3.1385	2.5921	2.5222	3.0752	1.7610		1.7632
H11	2.7739	2.1716	1.0925	4.0510	2.5921	3.1385	3.0752	2.5222	1.7610	1.7632

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	111.598	C1	C2	H7	108.699
C1	C2	H8	108.699	C2	C1	F4	110.527
C2	C1	H5	111.159	C2	C1	H6	111.159
C2	C3	H9	111.110	C2	C3	H10	111.393
C2	C3	H11	111.393	C3	C2	H7	110.423
C3	C2	H8	110.423	F4	C1	H5	107.714
F4	C1	H6	107.714	H5	C1	H6	108.429
H7	C2	H8	106.858	H9	C3	H10	107.573
H9	C3	H11	107.573	H10	C3	H11	107.604

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.137
2	C	-0.185
3	C	-0.307
4	F	-0.236
5	H	0.050
6	H	0.050
7	H	0.098
8	H	0.098
9	H	0.107
10	H	0.094
11	H	0.094

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

	x	y	z	Total
	-1.683	0.786	0.000	1.858
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.295	2.107	0.000
y	2.107	-25.895	0.000
z	0.000	0.000	-24.635

Traceless
	x	y	z
x	-3.030	2.107	0.000
y	2.107	0.570	0.000
z	0.000	0.000	2.460

Polar
3z²-r²	4.920
x²-y²	-2.400
xy	2.107
xz	0.000
yz	0.000

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

	x	y	z
x	5.954	-0.346	0.000
y	-0.346	5.879	0.000
z	0.000	0.000	5.257

<r²> (average value of r²) Å²

<r²>	102.672
(<r²>)^1/2	10.133

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-218.228869
Energy at 298.15K
HF Energy	-218.228869
Nuclear repulsion energy	130.772051

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3011	20.89
2	A	3119	2998	41.21
3	A	3094	2974	43.30
4	A	3080	2960	17.11
5	A	3048	2929	23.24
6	A	3044	2926	18.47
7	A	3038	2920	31.14
8	A	1509	1450	2.17
9	A	1502	1444	9.20
10	A	1490	1432	6.89
11	A	1469	1412	3.13
12	A	1424	1369	9.55
13	A	1407	1353	4.86
14	A	1379	1325	0.08
15	A	1303	1253	1.61
16	A	1277	1228	1.42
17	A	1178	1132	1.35
18	A	1131	1087	14.44
19	A	1102	1059	50.50
20	A	990	951	45.33
21	A	922	886	3.06
22	A	888	853	4.01
23	A	769	739	0.68
24	A	480	461	3.76
25	A	314	302	1.15
26	A	217	209	1.47
27	A	145	139	2.16

Unscaled Zero Point Vibrational Energy (zpe) 21226.5 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 20400.8 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/cc-pVTZ

A	B	C
0.49011	0.17054	0.14425

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.507	0.299
C2	-0.591	0.650	-0.284
C3	-1.526	-0.479	0.117
F4	1.396	-0.650	-0.171
H5	1.431	1.348	0.020
H6	0.756	0.436	1.391
H7	-0.506	0.704	-1.373
H8	-0.992	1.614	0.046
H9	-2.510	-0.359	-0.337
H10	-1.124	-1.443	-0.198
H11	-1.660	-0.512	1.201

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5072	2.5246	1.3879	1.0931	1.0947	2.1251	2.1133	3.4716	2.7784	2.8033
C2	1.5072		1.5195	2.3770	2.1615	2.1599	1.0936	1.0948	2.1684	2.1613	2.1673
C3	2.5246	1.5195		2.9405	3.4776	2.7683	2.1592	2.1612	1.0907	1.0905	1.0928
F4	1.3879	2.3770	2.9405		2.0077	2.0075	2.6254	3.2971	3.9200	2.6420	3.3522
H5	1.0931	2.1615	3.4776	2.0077		1.7797	2.4714	2.4377	4.3101	3.7909	3.7959
H6	1.0947	2.1599	2.7683	2.0075	1.7797		3.0498	2.4993	3.7790	3.0966	2.6013
H7	2.1251	1.0936	2.1592	2.6254	2.4714	3.0498		1.7545	2.4943	2.5248	3.0721
H8	2.1133	1.0948	2.1612	3.2971	2.4377	2.4993	1.7545		2.5187	3.0693	2.5095
H9	3.4716	2.1684	1.0907	3.9200	4.3101	3.7790	2.4943	2.5187		1.7648	1.7643
H10	2.7784	2.1613	1.0905	2.6420	3.7909	3.0966	2.5248	3.0693	1.7648		1.7638
H11	2.8033	2.1673	1.0928	3.3522	3.7959	2.6013	3.0721	2.5095	1.7643	1.7638

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	113.048	C1	C2	H7	108.547
C1	C2	H8	107.561	C2	C1	F4	110.317
C2	C1	H5	111.462	C2	C1	H6	111.238
C2	C3	H9	111.283	C2	C3	H10	110.737
C2	C3	H11	111.075	C3	C2	H7	110.381
C3	C2	H8	110.463	F4	C1	H5	107.451
F4	C1	H6	107.338	H5	C1	H6	108.873
H7	C2	H8	106.590	H9	C3	H10	108.012
H9	C3	H11	107.805	H10	C3	H11	107.783

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.126
2	C	-0.181
3	C	-0.295
4	F	-0.244
5	H	0.066
6	H	0.048
7	H	0.096
8	H	0.086
9	H	0.100
10	H	0.109
11	H	0.089

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

	x	y	z	Total
	-0.970	1.403	0.444	1.762
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.975	1.633	0.643
y	1.633	-25.458	0.009
z	0.643	0.009	-24.817

Traceless
	x	y	z
x	-1.838	1.633	0.643
y	1.633	0.439	0.009
z	0.643	0.009	1.399

Polar
3z²-r²	2.798
x²-y²	-1.517
xy	1.633
xz	0.643
yz	0.009

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

	x	y	z
x	6.066	0.278	0.068
y	0.278	5.629	-0.042
z	0.068	-0.042	5.393

<r²> (average value of r²) Å²

<r²>	91.235
(<r²>)^1/2	9.552

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

using model chemistry: HSEh1PBE/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/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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