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 B3PW91/6-31G*

	hartrees
Energy at 0K	-218.291804
Energy at 298.15K	-218.299631
HF Energy	-218.291804
Nuclear repulsion energy	127.954501

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3006	27.71
2	A'	3066	2933	40.06
3	A'	3056	2924	21.41
4	A'	3040	2909	33.54
5	A'	1550	1483	2.11
6	A'	1533	1467	5.58
7	A'	1519	1454	0.42
8	A'	1454	1391	20.24
9	A'	1438	1375	1.76
10	A'	1346	1287	1.83
11	A'	1152	1102	3.77
12	A'	1098	1051	94.38
13	A'	1058	1012	4.20
14	A'	911	872	9.43
15	A'	452	432	5.80
16	A'	265	254	2.88
17	A"	3132	2996	71.74
18	A"	3108	2973	11.54
19	A"	3081	2948	22.37
20	A"	1527	1461	8.25
21	A"	1329	1272	0.25
22	A"	1282	1226	0.26
23	A"	1206	1154	1.13
24	A"	903	864	2.10
25	A"	772	738	2.38
26	A"	235	225	0.00
27	A"	131	126	2.68

Unscaled Zero Point Vibrational Energy (zpe) 21392.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20466.2 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 B3PW91/6-31G*

A	B	C
0.91031	0.12462	0.11681

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	-0.788	0.000
C2	0.000	0.723	0.000
C3	-1.456	1.184	0.000
F4	1.461	-1.157	0.000
H5	-0.351	-1.223	0.890
H6	-0.351	-1.223	-0.890
H7	0.524	1.115	-0.880
H8	0.524	1.115	0.880
H9	-1.521	2.276	0.000
H10	-1.992	0.821	-0.885
H11	-1.992	0.821	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5160	2.5268	1.3867	1.0986	1.0986	2.1346	2.1346	3.4780	2.8019	2.8019
C2	1.5160		1.5271	2.3811	2.1680	2.1680	1.0971	1.0971	2.1739	2.1821	2.1821
C3	2.5268	1.5271		3.7401	2.7932	2.7932	2.1682	2.1682	1.0947	1.0968	1.0968
F4	1.3867	2.3811	3.7401		2.0201	2.0201	2.6107	2.6107	4.5476	4.0767	4.0767
H5	1.0986	2.1680	2.7932	2.0201		1.7795	3.0602	2.4964	3.7950	3.1650	2.6204
H6	1.0986	2.1680	2.7932	2.0201	1.7795		2.4964	3.0602	3.7950	2.6204	3.1650
H7	2.1346	1.0971	2.1682	2.6107	3.0602	2.4964		1.7606	2.5111	2.5336	3.0881
H8	2.1346	1.0971	2.1682	2.6107	2.4964	3.0602	1.7606		2.5111	3.0881	2.5336
H9	3.4780	2.1739	1.0947	4.5476	3.7950	3.7950	2.5111	2.5111		1.7679	1.7679
H10	2.8019	2.1821	1.0968	4.0767	3.1650	2.6204	2.5336	3.0881	1.7679		1.7705
H11	2.8019	2.1821	1.0968	4.0767	2.6204	3.1650	3.0881	2.5336	1.7679	1.7705

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	112.263	C1	C2	H7	108.485
C1	C2	H8	108.485	C2	C1	F4	110.149
C2	C1	H5	111.025	C2	C1	H6	111.025
C2	C3	H9	110.947	C2	C3	H10	111.480
C2	C3	H11	111.480	C3	C2	H7	110.354
C3	C2	H8	110.354	F4	C1	H5	108.183
F4	C1	H6	108.183	H5	C1	H6	108.173
H7	C2	H8	106.717	H9	C3	H10	107.552
H9	C3	H11	107.552	H10	C3	H11	107.635

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.025
2	C	-0.351
3	C	-0.526
4	F	-0.318
5	H	0.148
6	H	0.148
7	H	0.177
8	H	0.177
9	H	0.180
10	H	0.171
11	H	0.171

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

	x	y	z	Total
	-1.608	0.736	0.000	1.768
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.541	2.008	0.000
y	2.008	-25.458	0.000
z	0.000	0.000	-24.314

Traceless
	x	y	z
x	-2.655	2.008	0.000
y	2.008	0.469	0.000
z	0.000	0.000	2.186

Polar
3z²-r²	4.372
x²-y²	-2.083
xy	2.008
xz	0.000
yz	0.000

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

	x	y	z
x	5.100	-0.230	0.000
y	-0.230	5.104	0.000
z	0.000	0.000	4.744

<r²> (average value of r²) Å²

<r²>	103.191
(<r²>)^1/2	10.158

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-218.292211
Energy at 298.15K
HF Energy	-218.292211
Nuclear repulsion energy	130.403271

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3017	23.78
2	A	3135	2999	43.66
3	A	3103	2968	49.62
4	A	3091	2957	31.14
5	A	3061	2928	20.64
6	A	3055	2923	22.45
7	A	3044	2913	41.39
8	A	1544	1477	0.68
9	A	1535	1468	8.55
10	A	1521	1455	7.53
11	A	1503	1437	2.31
12	A	1451	1388	15.88
13	A	1432	1370	6.68
14	A	1396	1336	0.67
15	A	1317	1260	1.10
16	A	1285	1230	0.83
17	A	1191	1139	1.37
18	A	1140	1090	19.58
19	A	1109	1061	41.76
20	A	1002	959	36.85
21	A	931	891	3.43
22	A	889	850	3.70
23	A	778	744	0.64
24	A	481	460	3.09
25	A	316	302	1.15
26	A	221	212	1.77
27	A	145	139	2.17

Unscaled Zero Point Vibrational Energy (zpe) 21413.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 20486.3 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 B3PW91/6-31G*

A	B	C
0.48192	0.17125	0.14378

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.803	0.512	0.292
C2	-0.594	0.661	-0.278
C3	-1.523	-0.484	0.118
F4	1.385	-0.662	-0.170
H5	1.446	1.349	-0.009
H6	0.779	0.467	1.389
H7	-0.520	0.724	-1.371
H8	-1.000	1.622	0.066
H9	-2.514	-0.366	-0.333
H10	-1.111	-1.443	-0.211
H11	-1.654	-0.531	1.206

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5160	2.5362	1.3895	1.0976	1.0986	2.1349	2.1291	3.4873	2.7814	2.8210
C2	1.5160		1.5262	2.3829	2.1704	2.1683	1.0976	1.0988	2.1773	2.1667	2.1780
C3	2.5362	1.5262		2.9274	3.4919	2.7963	2.1641	2.1708	1.0951	1.0942	1.0969
F4	1.3895	2.3829	2.9274		2.0188	2.0178	2.6443	3.3107	3.9131	2.6150	3.3377
H5	1.0976	2.1704	3.4919	2.0188		1.7823	2.4721	2.4626	4.3276	3.7913	3.8235
H6	1.0986	2.1683	2.7963	2.0178	1.7823		3.0611	2.5000	3.8082	3.1272	2.6357
H7	2.1349	1.0976	2.1641	2.6443	2.4721	3.0611		1.7611	2.4982	2.5276	3.0826
H8	2.1291	1.0988	2.1708	3.3107	2.4626	2.5000	1.7611		2.5304	3.0793	2.5227
H9	3.4873	2.1773	1.0951	3.9131	4.3276	3.8082	2.4982	2.5304		1.7727	1.7713
H10	2.7814	2.1667	1.0942	2.6150	3.7913	3.1272	2.5276	3.0793	1.7727		1.7705
H11	2.8210	2.1780	1.0969	3.3377	3.8235	2.6357	3.0826	2.5227	1.7713	1.7705

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	112.956	C1	C2	H7	108.485
C1	C2	H8	107.969	C2	C1	F4	110.123
C2	C1	H5	111.279	C2	C1	H6	111.054
C2	C3	H9	111.266	C2	C3	H10	110.468
C2	C3	H11	111.209	C3	C2	H7	110.068
C3	C2	H8	110.521	F4	C1	H5	107.956
F4	C1	H6	107.809	H5	C1	H6	108.497
H7	C2	H8	106.609	H9	C3	H10	108.137
H9	C3	H11	107.813	H10	C3	H11	107.809

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.017
2	C	-0.349
3	C	-0.512
4	F	-0.317
5	H	0.152
6	H	0.148
7	H	0.177
8	H	0.162
9	H	0.171
10	H	0.188
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
	-0.872	1.339	0.414	1.651
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.384	1.584	0.584
y	1.584	-24.954	0.051
z	0.584	0.051	-24.419

Traceless
	x	y	z
x	-1.698	1.584	0.584
y	1.584	0.447	0.051
z	0.584	0.051	1.251

Polar
3z²-r²	2.501
x²-y²	-1.430
xy	1.584
xz	0.584
yz	0.051

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

	x	y	z
x	5.256	0.223	0.036
y	0.223	4.903	-0.023
z	0.036	-0.023	4.795

<r²> (average value of r²) Å²

<r²>	91.165
(<r²>)^1/2	9.548

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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