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 B3PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-218.375272
Energy at 298.15K	-218.383078
HF Energy	-218.375272
Nuclear repulsion energy	128.227816

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 B3PW91/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	2979	24.95
2	A'	3041	2911	43.40
3	A'	3032	2903	20.08
4	A'	3024	2895	18.34
5	A'	1513	1448	6.97
6	A'	1500	1436	3.03
7	A'	1488	1425	0.59
8	A'	1418	1357	13.62
9	A'	1407	1347	0.20
10	A'	1326	1270	0.79
11	A'	1138	1089	1.36
12	A'	1066	1020	99.95
13	A'	1040	996	26.33
14	A'	903	864	8.19
15	A'	450	431	6.49
16	A'	265	254	3.20
17	A"	3104	2972	64.02
18	A"	3082	2951	6.36
19	A"	3060	2930	6.02
20	A"	1496	1433	7.81
21	A"	1312	1256	0.03
22	A"	1266	1212	0.56
23	A"	1186	1136	0.91
24	A"	891	853	1.16
25	A"	760	727	2.40
26	A"	229	219	0.00
27	A"	123	118	3.20

Unscaled Zero Point Vibrational Energy (zpe) 21115.9 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 20214.3 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 B3PW91/6-311+G(3df,2p)

A	B	C
0.91457	0.12515	0.11731

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

Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.126	-0.777	0.000
C2	0.000	0.729	0.000
C3	-1.459	1.169	0.000
F4	1.462	-1.156	0.000
H5	-0.338	-1.216	0.889
H6	-0.338	-1.216	-0.889
H7	0.517	1.125	-0.878
H8	0.517	1.125	0.878
H9	-1.538	2.257	0.000
H10	-1.988	0.801	-0.882
H11	-1.988	0.801	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5106	2.5095	1.3886	1.0943	1.0943	2.1307	2.1307	3.4598	2.7810	2.7810
C2	1.5106		1.5238	2.3847	2.1644	2.1644	1.0931	1.0931	2.1682	2.1759	2.1759
C3	2.5095	1.5238		3.7328	2.7810	2.7810	2.1622	2.1622	1.0904	1.0924	1.0924
F4	1.3886	2.3847	3.7328		2.0081	2.0081	2.6199	2.6199	4.5434	4.0626	4.0626
H5	1.0943	2.1644	2.7810	2.0081		1.7771	3.0545	2.4919	3.7800	3.1501	2.6055
H6	1.0943	2.1644	2.7810	2.0081	1.7771		2.4919	3.0545	3.7800	2.6055	3.1501
H7	2.1307	1.0931	2.1622	2.6199	3.0545	2.4919		1.7559	2.5049	2.5255	3.0782
H8	2.1307	1.0931	2.1622	2.6199	2.4919	3.0545	1.7559		2.5049	3.0782	2.5255
H9	3.4598	2.1682	1.0904	4.5434	3.7800	3.7800	2.5049	2.5049		1.7607	1.7607
H10	2.7810	2.1759	1.0924	4.0626	3.1501	2.6055	2.5255	3.0782	1.7607		1.7637
H11	2.7810	2.1759	1.0924	4.0626	2.6055	3.1501	3.0782	2.5255	1.7607	1.7637

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	111.582	C1	C2	H7	108.777
C1	C2	H8	108.777	C2	C1	F4	110.609
C2	C1	H5	111.381	C2	C1	H6	111.381
C2	C3	H9	110.980	C2	C3	H10	111.480
C2	C3	H11	111.480	C3	C2	H7	110.349
C3	C2	H8	110.349	F4	C1	H5	107.357
F4	C1	H6	107.357	H5	C1	H6	108.580
H7	C2	H8	106.870	H9	C3	H10	107.525
H9	C3	H11	107.525	H10	C3	H11	107.651

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.167
2	C	-0.228
3	C	-0.423
4	F	-0.458
5	H	0.131
6	H	0.131
7	H	0.133
8	H	0.133
9	H	0.129
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
	-1.814	0.857	0.000	2.006
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.607	2.283	0.000
y	2.283	-25.913	0.000
z	0.000	0.000	-24.640

Traceless
	x	y	z
x	-3.331	2.283	0.000
y	2.283	0.711	0.000
z	0.000	0.000	2.620

Polar
3z²-r²	5.240
x²-y²	-2.694
xy	2.283
xz	0.000
yz	0.000

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

	x	y	z
x	6.315	-0.429	0.000
y	-0.429	6.135	0.000
z	0.000	0.000	5.432

<r²> (average value of r²) Å²

<r²>	103.168
(<r²>)^1/2	10.157

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-218.375417
Energy at 298.15K
HF Energy	-218.375417
Nuclear repulsion energy	130.420079

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 B3PW91/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	2985	21.14
2	A	3104	2971	40.60
3	A	3082	2950	39.06
4	A	3065	2934	15.39
5	A	3035	2905	19.79
6	A	3031	2901	33.74
7	A	3025	2896	18.18
8	A	1505	1441	2.87
9	A	1501	1437	9.14
10	A	1489	1426	6.68
11	A	1468	1405	3.59
12	A	1417	1357	8.63
13	A	1402	1342	4.71
14	A	1373	1315	0.17
15	A	1298	1242	1.73
16	A	1272	1218	1.44
17	A	1171	1121	1.04
18	A	1121	1073	11.19
19	A	1088	1041	52.52
20	A	980	938	52.82
21	A	918	879	3.25
22	A	877	840	3.97
23	A	764	731	0.73
24	A	476	456	4.05
25	A	313	299	1.22
26	A	209	200	1.42
27	A	140	134	2.29

Unscaled Zero Point Vibrational Energy (zpe) 21121.3 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 20219.4 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 B3PW91/6-311+G(3df,2p)

A	B	C
0.49154	0.16833	0.14288

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

Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.792	0.506	0.301
C2	-0.593	0.646	-0.286
C3	-1.537	-0.478	0.117
F4	1.408	-0.648	-0.172
H5	1.431	1.349	0.026
H6	0.758	0.428	1.392
H7	-0.507	0.701	-1.375
H8	-0.989	1.612	0.044
H9	-2.524	-0.341	-0.327
H10	-1.154	-1.446	-0.208
H11	-1.663	-0.517	1.202

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5103	2.5350	1.3913	1.0931	1.0944	2.1296	2.1120	3.4793	2.8029	2.8077
C2	1.5103		1.5230	2.3858	2.1646	2.1651	1.0936	1.0951	2.1694	2.1677	2.1708
C3	2.5350	1.5230		2.9643	3.4866	2.7772	2.1633	2.1624	1.0909	1.0904	1.0927
F4	1.3913	2.3858	2.9643		2.0070	2.0070	2.6339	3.3018	3.9471	2.6840	3.3672
H5	1.0931	2.1646	3.4866	2.0070		1.7799	2.4775	2.4342	4.3152	3.8143	3.7994
H6	1.0944	2.1651	2.7772	2.0070	1.7799		3.0549	2.5038	3.7837	3.1192	2.6054
H7	2.1296	1.0936	2.1633	2.6339	2.4775	3.0549		1.7539	2.5004	2.5281	3.0759
H8	2.1120	1.0951	2.1624	3.3018	2.4342	2.5038	1.7539		2.5117	3.0730	2.5151
H9	3.4793	2.1694	1.0909	3.9471	4.3152	3.7837	2.5004	2.5117		1.7638	1.7636
H10	2.8029	2.1677	1.0904	2.6840	3.8143	3.1192	2.5281	3.0730	1.7638		1.7641
H11	2.8077	2.1708	1.0927	3.3672	3.7994	2.6054	3.0759	2.5151	1.7636	1.7641

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	113.379	C1	C2	H7	108.677
C1	C2	H8	107.236	C2	C1	F4	110.547
C2	C1	H5	111.490	C2	C1	H6	111.452
C2	C3	H9	111.105	C2	C3	H10	111.003
C2	C3	H11	111.115	C3	C2	H7	110.456
C3	C2	H8	110.297	F4	C1	H5	107.159
F4	C1	H6	107.087	H5	C1	H6	108.912
H7	C2	H8	106.517	H9	C3	H10	107.919
H9	C3	H11	107.731	H10	C3	H11	107.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.189
2	C	-0.230
3	C	-0.450
4	F	-0.440
5	H	0.116
6	H	0.129
7	H	0.141
8	H	0.131
9	H	0.124
10	H	0.150
11	H	0.140

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

	x	y	z	Total
	-1.070	1.478	0.477	1.886
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.130	1.797	0.737
y	1.797	-25.538	-0.062
z	0.737	-0.062	-24.827

Traceless
	x	y	z
x	-1.947	1.797	0.737
y	1.797	0.440	-0.062
z	0.737	-0.062	1.507

Polar
3z²-r²	3.014
x²-y²	-1.591
xy	1.797
xz	0.737
yz	-0.062

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

	x	y	z
x	6.390	0.238	0.056
y	0.238	5.904	-0.033
z	0.056	-0.033	5.596

<r²> (average value of r²) Å²

<r²>	91.925
(<r²>)^1/2	9.588

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

using model chemistry: B3PW91/6-311+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: B3PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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