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 B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-218.279948
Energy at 298.15K	-218.287670
HF Energy	-218.279948
Nuclear repulsion energy	126.789297

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 B97D3/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3066	34.99
2	A'	2994	2994	47.29
3	A'	2980	2980	45.04
4	A'	2975	2975	13.12
5	A'	1463	1463	4.98
6	A'	1454	1454	1.01
7	A'	1442	1442	0.82
8	A'	1373	1373	10.57
9	A'	1364	1364	0.72
10	A'	1285	1285	0.93
11	A'	1107	1107	1.19
12	A'	1020	1020	13.17
13	A'	978	978	118.30
14	A'	879	879	8.54
15	A'	438	438	6.92
16	A'	267	267	3.44
17	A"	3060	3060	93.34
18	A"	3039	3039	2.32
19	A"	3021	3021	7.26
20	A"	1450	1450	5.92
21	A"	1277	1277	0.07
22	A"	1227	1227	0.22
23	A"	1148	1148	0.96
24	A"	872	872	0.97
25	A"	746	746	1.66
26	A"	222	222	0.01
27	A"	115	115	3.15

Unscaled Zero Point Vibrational Energy (zpe) 20630.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20630.6 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 B97D3/aug-cc-pVDZ

A	B	C
0.89560	0.12245	0.11480

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.116	-0.780	0.000
C2	0.000	0.736	0.000
C3	-1.470	1.184	0.000
F4	1.480	-1.174	0.000
H5	-0.344	-1.225	0.900
H6	-0.344	-1.225	-0.900
H7	0.519	1.134	-0.888
H8	0.519	1.134	0.888
H9	-1.543	2.282	0.000
H10	-2.002	0.811	-0.892
H11	-2.002	0.811	0.892

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5209	2.5243	1.4189	1.1046	1.1046	2.1485	2.1485	3.4830	2.7959	2.7959
C2	1.5209		1.5362	2.4162	2.1853	2.1853	1.1031	1.1031	2.1841	2.1932	2.1932
C3	2.5243	1.5362		3.7757	2.8069	2.8069	2.1789	2.1789	1.1012	1.1033	1.1033
F4	1.4189	2.4162	3.7757		2.0344	2.0344	2.6530	2.6530	4.5913	4.1061	4.1061
H5	1.1046	2.1853	2.8069	2.0344		1.8001	3.0838	2.5125	3.8143	3.1791	2.6262
H6	1.1046	2.1853	2.8069	2.0344	1.8001		2.5125	3.0838	3.8143	2.6262	3.1791
H7	2.1485	1.1031	2.1789	2.6530	3.0838	2.5125		1.7762	2.5217	2.5423	3.1033
H8	2.1485	1.1031	2.1789	2.6530	2.5125	3.0838	1.7762		2.5217	3.1033	2.5423
H9	3.4830	2.1841	1.1012	4.5913	3.8143	3.8143	2.5217	2.5217		1.7804	1.7804
H10	2.7959	2.1932	1.1033	4.1061	3.1791	2.6262	2.5423	3.1033	1.7804		1.7831
H11	2.7959	2.1932	1.1033	4.1061	2.6262	3.1791	3.1033	2.5423	1.7804	1.7831

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	111.319	C1	C2	H7	108.885
C1	C2	H8	108.885	C2	C1	F4	110.503
C2	C1	H5	111.700	C2	C1	H6	111.700
C2	C3	H9	110.733	C2	C3	H10	111.327
C2	C3	H11	111.327	C3	C2	H7	110.205
C3	C2	H8	110.205	F4	C1	H5	106.784
F4	C1	H6	106.784	H5	C1	H6	109.132
H7	C2	H8	107.238	H9	C3	H10	107.735
H9	C3	H11	107.735	H10	C3	H11	107.822

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.027
2	C	0.555
3	C	0.635
4	F	-0.453
5	H	-0.328
6	H	-0.328
7	H	-0.251
8	H	-0.251
9	H	-0.227
10	H	-0.190
11	H	-0.190

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

	x	y	z	Total
	-1.854	0.906	0.000	2.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.038	2.344	0.000
y	2.344	-26.322	0.000
z	0.000	0.000	-24.936

Traceless
	x	y	z
x	-3.409	2.344	0.000
y	2.344	0.665	0.000
z	0.000	0.000	2.744

Polar
3z²-r²	5.488
x²-y²	-2.717
xy	2.344
xz	0.000
yz	0.000

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

	x	y	z
x	6.792	-0.478	0.000
y	-0.478	6.587	0.000
z	0.000	0.000	5.785

<r²> (average value of r²) Å²

<r²>	105.237
(<r²>)^1/2	10.258

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-218.280166
Energy at 298.15K
HF Energy	-218.280166
Nuclear repulsion energy	128.897524

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 B97D3/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3073	29.57
2	A	3057	3057	58.83
3	A	3040	3040	47.09
4	A	3020	3020	16.33
5	A	2982	2982	20.38
6	A	2980	2980	57.69
7	A	2973	2973	20.04
8	A	1457	1457	2.37
9	A	1454	1454	7.19
10	A	1442	1442	4.36
11	A	1424	1424	2.41
12	A	1372	1372	6.72
13	A	1360	1360	5.18
14	A	1331	1331	1.33
15	A	1264	1264	0.96
16	A	1229	1229	0.75
17	A	1136	1136	1.25
18	A	1088	1088	3.15
19	A	1044	1044	35.68
20	A	933	933	71.81
21	A	894	894	8.09
22	A	853	853	6.61
23	A	743	743	1.29
24	A	465	465	4.14
25	A	311	311	1.28
26	A	203	203	1.56
27	A	131	131	2.04

Unscaled Zero Point Vibrational Energy (zpe) 20629.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20629.4 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 B97D3/aug-cc-pVDZ

A	B	C
0.48262	0.16380	0.13939

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	0.520	0.307
C2	-0.602	0.643	-0.294
C3	-1.555	-0.485	0.120
F4	1.437	-0.652	-0.171
H5	1.433	1.372	0.027
H6	0.753	0.432	1.407
H7	-0.510	0.689	-1.393
H8	-1.004	1.621	0.031
H9	-2.552	-0.339	-0.327
H10	-1.173	-1.464	-0.208
H11	-1.676	-0.516	1.216

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5204	2.5579	1.4213	1.1035	1.1049	2.1466	2.1224	3.5078	2.8380	2.8248
C2	1.5204		1.5338	2.4178	2.1848	2.1855	1.1037	1.1062	2.1838	2.1848	2.1860
C3	2.5579	1.5338		3.0107	3.5191	2.7977	2.1813	2.1782	1.1017	1.1009	1.1036
F4	1.4213	2.4178	3.0107		2.0331	2.0328	2.6609	3.3409	4.0038	2.7339	3.4107
H5	1.1035	2.1848	3.5191	2.0331		1.8034	2.5018	2.4496	4.3509	3.8587	3.8267
H6	1.1049	2.1855	2.7977	2.0328	1.8034		3.0833	2.5293	3.8112	3.1487	2.6146
H7	2.1466	1.1037	2.1813	2.6609	2.5018	3.0833		1.7722	2.5223	2.5455	3.1015
H8	2.1224	1.1062	2.1782	3.3409	2.4496	2.5293	1.7722		2.5227	3.0985	2.5340
H9	3.5078	2.1838	1.1017	4.0038	4.3509	3.8112	2.5223	2.5227		1.7832	1.7829
H10	2.8380	2.1848	1.1009	2.7339	3.8587	3.1487	2.5455	3.0985	1.7832		1.7831
H11	2.8248	2.1860	1.1036	3.4107	3.8267	2.6146	3.1015	2.5340	1.7829	1.7831

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	113.752	C1	C2	H7	108.736
C1	C2	H8	106.746	C2	C1	F4	110.507
C2	C1	H5	111.761	C2	C1	H6	111.731
C2	C3	H9	110.847	C2	C3	H10	110.982
C2	C3	H11	110.913	C3	C2	H7	110.531
C3	C2	H8	110.140	F4	C1	H5	106.595
F4	C1	H6	106.496	H5	C1	H6	109.490
H7	C2	H8	106.628	H9	C3	H10	108.111
H9	C3	H11	107.894	H10	C3	H11	107.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.024
2	C	0.593
3	C	0.608
4	F	-0.458
5	H	-0.302
6	H	-0.312
7	H	-0.315
8	H	-0.248
9	H	-0.216
10	H	-0.167
11	H	-0.207

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

	x	y	z	Total
	-1.133	1.495	0.468	1.933
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.611	1.797	0.732
y	1.797	-25.848	-0.022
z	0.732	-0.022	-25.157

Traceless
	x	y	z
x	-2.108	1.797	0.732
y	1.797	0.536	-0.022
z	0.732	-0.022	1.572

Polar
3z²-r²	3.145
x²-y²	-1.763
xy	1.797
xz	0.732
yz	-0.022

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

	x	y	z
x	6.847	0.236	0.061
y	0.236	6.333	-0.029
z	0.061	-0.029	5.980

<r²> (average value of r²) Å²

<r²>	93.970
(<r²>)^1/2	9.694

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

using model chemistry: B97D3/aug-cc-pVDZ

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: B97D3/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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