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/6-31G(2df,p)

	hartrees
Energy at 0K	-218.158215
Energy at 298.15K	-218.166049
HF Energy	-218.158215
Nuclear repulsion energy	128.493525

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3013	22.44
2	A'	3064	2934	33.81
3	A'	3054	2925	17.01
4	A'	3026	2898	34.40
5	A'	1521	1457	3.23
6	A'	1503	1440	3.95
7	A'	1488	1425	0.27
8	A'	1438	1377	16.45
9	A'	1409	1349	1.37
10	A'	1330	1274	1.27
11	A'	1147	1099	9.26
12	A'	1114	1067	90.07
13	A'	1062	1017	2.14
14	A'	907	868	7.92
15	A'	455	436	5.34
16	A'	264	253	2.36
17	A"	3135	3002	53.31
18	A"	3108	2977	8.96
19	A"	3070	2940	25.21
20	A"	1498	1434	6.90
21	A"	1316	1260	0.08
22	A"	1272	1219	0.58
23	A"	1199	1148	1.08
24	A"	890	852	1.71
25	A"	762	730	2.18
26	A"	234	224	0.00
27	A"	130	125	2.43

Unscaled Zero Point Vibrational Energy (zpe) 21270.4 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 20370.7 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/6-31G(2df,p)

A	B	C
0.91343	0.12592	0.11798

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.133	-0.782	0.000
C2	0.000	0.725	0.000
C3	-1.457	1.167	0.000
F4	1.457	-1.146	0.000
H5	-0.347	-1.216	0.888
H6	-0.347	-1.216	-0.888
H7	0.521	1.121	-0.879
H8	0.521	1.121	0.879
H9	-1.538	2.257	0.000
H10	-1.987	0.795	-0.884
H11	-1.987	0.795	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5127	2.5152	1.3727	1.0988	1.0988	2.1317	2.1317	3.4681	2.7860	2.7860
C2	1.5127		1.5226	2.3705	2.1622	2.1622	1.0960	1.0960	2.1710	2.1757	2.1757
C3	2.5152	1.5226		3.7196	2.7744	2.7744	2.1649	2.1649	1.0930	1.0953	1.0953
F4	1.3727	2.3705	3.7196		2.0118	2.0118	2.6047	2.6047	4.5326	4.0502	4.0502
H5	1.0988	2.1622	2.7744	2.0118		1.7765	3.0556	2.4924	3.7771	3.1420	2.5947
H6	1.0988	2.1622	2.7744	2.0118	1.7765		2.4924	3.0556	3.7771	2.5947	3.1420
H7	2.1317	1.0960	2.1649	2.6047	3.0556	2.4924		1.7588	2.5106	2.5286	3.0826
H8	2.1317	1.0960	2.1649	2.6047	2.4924	3.0556	1.7588		2.5106	3.0826	2.5286
H9	3.4681	2.1710	1.0930	4.5326	3.7771	3.7771	2.5106	2.5106		1.7660	1.7660
H10	2.7860	2.1757	1.0953	4.0502	3.1420	2.5947	2.5286	3.0826	1.7660		1.7673
H11	2.7860	2.1757	1.0953	4.0502	2.5947	3.1420	3.0826	2.5286	1.7660	1.7673

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	111.917	C1	C2	H7	108.548
C1	C2	H8	108.548	C2	C1	F4	110.385
C2	C1	H5	110.778	C2	C1	H6	110.778
C2	C3	H9	111.137	C2	C3	H10	111.370
C2	C3	H11	111.370	C3	C2	H7	110.471
C3	C2	H8	110.471	F4	C1	H5	108.470
F4	C1	H6	108.470	H5	C1	H6	107.871
H7	C2	H8	106.717	H9	C3	H10	107.608
H9	C3	H11	107.608	H10	C3	H11	107.554

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.062
2	C	-0.259
3	C	-0.454
4	F	-0.170
5	H	0.118
6	H	0.118
7	H	0.137
8	H	0.137
9	H	0.149
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
	-1.513	0.709	0.000	1.671
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.535	1.922	0.000
y	1.922	-25.409	0.000
z	0.000	0.000	-24.253

Traceless
	x	y	z
x	-2.704	1.922	0.000
y	1.922	0.485	0.000
z	0.000	0.000	2.219

Polar
3z²-r²	4.438
x²-y²	-2.126
xy	1.922
xz	0.000
yz	0.000

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

	x	y	z
x	5.380	-0.283	0.000
y	-0.283	5.364	0.000
z	0.000	0.000	4.912

<r²> (average value of r²) Å²

<r²>	102.366
(<r²>)^1/2	10.118

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-218.158762
Energy at 298.15K
HF Energy	-218.158762
Nuclear repulsion energy	131.019243

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3021	18.99
2	A	3138	3005	34.80
3	A	3101	2970	24.26
4	A	3084	2953	47.66
5	A	3058	2929	20.76
6	A	3053	2924	9.91
7	A	3031	2903	41.84
8	A	1514	1450	1.44
9	A	1505	1441	7.29
10	A	1490	1427	6.14
11	A	1470	1408	2.15
12	A	1433	1373	13.34
13	A	1404	1345	4.37
14	A	1375	1317	0.29
15	A	1303	1248	1.39
16	A	1280	1226	1.44
17	A	1183	1133	1.29
18	A	1140	1091	37.13
19	A	1113	1066	28.70
20	A	997	955	29.27
21	A	919	880	2.38
22	A	891	854	3.32
23	A	768	736	0.68
24	A	480	460	2.76
25	A	313	299	1.04
26	A	217	208	1.59
27	A	144	138	1.90

Unscaled Zero Point Vibrational Energy (zpe) 21279.5 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 20379.4 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 HSEh1PBE/6-31G(2df,p)

A	B	C
0.48346	0.17390	0.14566

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.804	0.506	0.290
C2	-0.591	0.665	-0.275
C3	-1.512	-0.482	0.117
F4	1.368	-0.661	-0.171
H5	1.451	1.341	-0.007
H6	0.779	0.462	1.387
H7	-0.519	0.736	-1.367
H8	-0.992	1.624	0.076
H9	-2.500	-0.375	-0.337
H10	-1.089	-1.436	-0.209
H11	-1.645	-0.529	1.203

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5129	2.5237	1.3760	1.0974	1.0989	2.1317	2.1261	3.4766	2.7570	2.8112
C2	1.5129		1.5225	2.3680	2.1677	2.1633	1.0966	1.0970	2.1750	2.1603	2.1730
C3	2.5237	1.5225		2.8996	3.4814	2.7844	2.1613	2.1699	1.0933	1.0931	1.0955
F4	1.3760	2.3680	2.8996		2.0109	2.0091	2.6344	3.2944	3.8824	2.5758	3.3139
H5	1.0974	2.1677	3.4814	2.0109		1.7805	2.4687	2.4611	4.3206	3.7687	3.8143
H6	1.0989	2.1633	2.7844	2.0091	1.7805		3.0566	2.4912	3.7984	3.1041	2.6249
H7	2.1317	1.0966	2.1613	2.6344	2.4687	3.0566		1.7593	2.4939	2.5263	3.0779
H8	2.1261	1.0970	2.1699	3.2944	2.4611	2.4912	1.7593		2.5377	3.0747	2.5165
H9	3.4766	2.1750	1.0933	3.8824	4.3206	3.7984	2.4939	2.5377		1.7711	1.7693
H10	2.7570	2.1603	1.0931	2.5758	3.7687	3.1041	2.5263	3.0747	1.7711		1.7678
H11	2.8112	2.1730	1.0955	3.3139	3.8143	2.6249	3.0779	2.5165	1.7693	1.7678

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	112.490	C1	C2	H7	108.498
C1	C2	H8	108.038	C2	C1	F4	110.014
C2	C1	H5	111.290	C2	C1	H6	110.847
C2	C3	H9	111.450	C2	C3	H10	110.284
C2	C3	H11	111.147	C3	C2	H7	110.154
C3	C2	H8	110.807	F4	C1	H5	108.254
F4	C1	H6	108.015	H5	C1	H6	108.318
H7	C2	H8	106.645	H9	C3	H10	108.207
H9	C3	H11	107.865	H10	C3	H11	107.751

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.064
2	C	-0.260
3	C	-0.437
4	F	-0.175
5	H	0.121
6	H	0.117
7	H	0.137
8	H	0.127
9	H	0.140
10	H	0.157
11	H	0.137

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

	x	y	z	Total
	-0.820	1.263	0.388	1.555
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.279	1.494	0.557
y	1.494	-25.035	0.005
z	0.557	0.005	-24.397

Traceless
	x	y	z
x	-1.563	1.494	0.557
y	1.494	0.303	0.005
z	0.557	0.005	1.260

Polar
3z²-r²	2.520
x²-y²	-1.244
xy	1.494
xz	0.557
yz	0.005

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

	x	y	z
x	5.562	0.249	0.047
y	0.249	5.130	-0.036
z	0.047	-0.036	4.979

<r²> (average value of r²) Å²

<r²>	90.297
(<r²>)^1/2	9.502

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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