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 wB97X-D/6-311+G(3df,2p)

	hartrees
Energy at 0K	-218.389522
Energy at 298.15K	-218.397378
HF Energy	-218.389522
Nuclear repulsion energy

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 wB97X-D/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3132	26.19
2	A'	3064	3064	30.97
3	A'	3048	3048	34.33
4	A'	3042	3042	17.76
5	A'	1531	1531	5.69
6	A'	1517	1517	4.24
7	A'	1505	1505	1.21
8	A'	1445	1445	13.17
9	A'	1423	1423	1.60
10	A'	1343	1343	0.88
11	A'	1146	1146	1.48
12	A'	1077	1077	106.87
13	A'	1046	1046	21.89
14	A'	911	911	8.18
15	A'	457	457	6.62
16	A'	277	277	3.46
17	A"	3125	3125	68.18
18	A"	3104	3104	1.59
19	A"	3084	3084	9.59
20	A"	1502	1502	7.97
21	A"	1330	1330	0.00
22	A"	1285	1285	0.81
23	A"	1202	1202	0.91
24	A"	905	905	1.15
25	A"	776	776	2.05
26	A"	216	216	0.00
27	A"	136	136	3.36

Unscaled Zero Point Vibrational Energy (zpe) 21313.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21313.9 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 wB97X-D/6-311+G(3df,2p)

A	B	C
0.91226	0.12560	0.11767

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

Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.130	-0.774	0.000
C2	0.000	0.732	0.000
C3	-1.465	1.156	0.000
F4	1.465	-1.147	0.000
H5	-0.332	-1.211	0.888
H6	-0.332	-1.211	-0.888
H7	0.510	1.132	-0.879
H8	0.510	1.132	0.879
H9	-1.559	2.241	0.000
H10	-1.986	0.778	-0.882
H11	-1.986	0.778	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5117	2.5036	1.3855	1.0932	1.0932	2.1322	2.1322	3.4555	2.7681	2.7681
C2	1.5117		1.5250	2.3829	2.1627	2.1627	1.0917	1.0917	2.1691	2.1731	2.1731
C3	2.5036	1.5250		3.7265	2.7702	2.7702	2.1621	2.1621	1.0893	1.0916	1.0916
F4	1.3855	2.3829	3.7265		2.0058	2.0058	2.6222	2.6222	4.5409	4.0482	4.0482
H5	1.0932	2.1627	2.7702	2.0058		1.7770	3.0532	2.4898	3.7696	3.1341	2.5862
H6	1.0932	2.1627	2.7702	2.0058	1.7770		2.4898	3.0532	3.7696	2.5862	3.1341
H7	2.1322	1.0917	2.1621	2.6222	3.0532	2.4898		1.7572	2.5066	2.5209	3.0748
H8	2.1322	1.0917	2.1621	2.6222	2.4898	3.0532	1.7572		2.5066	3.0748	2.5209
H9	3.4555	2.1691	1.0893	4.5409	3.7696	3.7696	2.5066	2.5066		1.7609	1.7609
H10	2.7681	2.1731	1.0916	4.0482	3.1341	2.5862	2.5209	3.0748	1.7609		1.7639
H11	2.7681	2.1731	1.0916	4.0482	2.5862	3.1341	3.0748	2.5209	1.7609	1.7639

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	111.065	C1	C2	H7	108.908
C1	C2	H8	108.908	C2	C1	F4	110.592
C2	C1	H5	111.234	C2	C1	H6	111.234
C2	C3	H9	111.044	C2	C3	H10	111.224
C2	C3	H11	111.224	C3	C2	H7	110.339
C3	C2	H8	110.339	F4	C1	H5	107.451
F4	C1	H6	107.451	H5	C1	H6	108.723
H7	C2	H8	107.184	H9	C3	H10	107.696
H9	C3	H11	107.696	H10	C3	H11	107.787

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.095
2	C	-0.294
3	C	-0.492
4	F	-0.438
5	H	0.156
6	H	0.156
7	H	0.164
8	H	0.164
9	H	0.152
10	H	0.168
11	H	0.168

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

	x	y	z	Total
	-1.836	0.847	0.000	2.022
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.671	2.284	0.000
y	2.284	-25.884	0.000
z	0.000	0.000	-24.628

Traceless
	x	y	z
x	-3.415	2.284	0.000
y	2.284	0.766	0.000
z	0.000	0.000	2.649

Polar
3z²-r²	5.298
x²-y²	-2.787
xy	2.284
xz	0.000
yz	0.000

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

	x	y	z
x	6.265	-0.398	0.000
y	-0.398	6.076	0.000
z	0.000	0.000	5.433

<r²> (average value of r²) Å²

<r²>	102.902
(<r²>)^1/2	10.144

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-311+G(3df,2p)

	hartrees
Energy at 0K	-218.389695
Energy at 298.15K
HF Energy	-218.389695
Nuclear repulsion energy	130.563524

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 wB97X-D/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3134	23.01
2	A	3120	3120	43.76
3	A	3103	3103	35.98
4	A	3086	3086	13.73
5	A	3049	3049	18.26
6	A	3046	3046	35.57
7	A	3042	3042	21.42
8	A	1520	1520	4.93
9	A	1511	1511	6.11
10	A	1506	1506	8.28
11	A	1478	1478	3.98
12	A	1429	1429	5.78
13	A	1417	1417	7.09
14	A	1383	1383	0.45
15	A	1308	1308	1.88
16	A	1279	1279	1.69
17	A	1182	1182	1.11
18	A	1133	1133	12.10
19	A	1095	1095	52.23
20	A	992	992	53.37
21	A	930	930	4.31
22	A	884	884	3.88
23	A	771	771	0.80
24	A	486	486	4.32
25	A	326	326	1.12
26	A	233	233	1.63
27	A	140	140	2.43

Unscaled Zero Point Vibrational Energy (zpe) 21292.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21292.1 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 wB97X-D/6-311+G(3df,2p)

A	B	C
0.49098	0.16910	0.14345

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

Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.792	0.505	0.303
C2	-0.592	0.649	-0.287
C3	-1.533	-0.479	0.118
F4	1.403	-0.647	-0.173
H5	1.433	1.347	0.031
H6	0.752	0.421	1.392
H7	-0.505	0.703	-1.375
H8	-0.991	1.611	0.046
H9	-2.518	-0.345	-0.328
H10	-1.144	-1.444	-0.208
H11	-1.657	-0.516	1.202

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5113	2.5317	1.3890	1.0917	1.0933	2.1293	2.1133	3.4756	2.7939	2.8015
C2	1.5113		1.5238	2.3823	2.1654	2.1630	1.0923	1.0938	2.1680	2.1654	2.1696
C3	2.5317	1.5238		2.9556	3.4840	2.7672	2.1639	2.1613	1.0898	1.0896	1.0918
F4	1.3890	2.3823	2.9556		2.0047	2.0041	2.6285	3.2986	3.9364	2.6689	3.3577
H5	1.0917	2.1654	3.4840	2.0047		1.7806	2.4791	2.4378	4.3132	3.8054	3.7928
H6	1.0933	2.1630	2.7672	2.0041	1.7806		3.0518	2.5029	3.7740	3.1035	2.5919
H7	2.1293	1.0923	2.1639	2.6285	2.4791	3.0518		1.7546	2.4996	2.5256	3.0742
H8	2.1133	1.0938	2.1613	3.2986	2.4378	2.5029	1.7546		2.5106	3.0694	2.5109
H9	3.4756	2.1680	1.0898	3.9364	4.3132	3.7740	2.4996	2.5106		1.7637	1.7641
H10	2.7939	2.1654	1.0896	2.6689	3.8054	3.1035	2.5256	3.0694	1.7637		1.7639
H11	2.8015	2.1696	1.0918	3.3577	3.7928	2.5919	3.0742	2.5109	1.7641	1.7639

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	113.052	C1	C2	H7	108.671
C1	C2	H8	107.345	C2	C1	F4	110.376
C2	C1	H5	111.567	C2	C1	H6	111.272
C2	C3	H9	111.005	C2	C3	H10	110.806
C2	C3	H11	111.008	C3	C2	H7	110.530
C3	C2	H8	110.231	F4	C1	H5	107.214
F4	C1	H6	107.072	H5	C1	H6	109.156
H7	C2	H8	106.766	H9	C3	H10	108.047
H9	C3	H11	107.922	H10	C3	H11	107.921

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.119
2	C	-0.292
3	C	-0.520
4	F	-0.422
5	H	0.139
6	H	0.153
7	H	0.173
8	H	0.162
9	H	0.149
10	H	0.175
11	H	0.165

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

	x	y	z	Total
	-1.064	1.498	0.491	1.902
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.112	1.832	0.752
y	1.832	-25.549	-0.066
z	0.752	-0.066	-24.821

Traceless
	x	y	z
x	-1.927	1.832	0.752
y	1.832	0.418	-0.066
z	0.752	-0.066	1.509

Polar
3z²-r²	3.019
x²-y²	-1.563
xy	1.832
xz	0.752
yz	-0.066

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

	x	y	z
x	6.315	0.222	0.051
y	0.222	5.869	-0.028
z	0.051	-0.028	5.583

<r²> (average value of r²) Å²

<r²>	91.660
(<r²>)^1/2	9.574

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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: wB97X-D/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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