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 B3PW91/6-311G*

	hartrees
Energy at 0K	-218.347526
Energy at 298.15K	-218.355353
HF Energy	-218.347526
Nuclear repulsion energy	128.043535

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3001	33.93
2	A'	3049	2936	56.04
3	A'	3039	2926	31.33
4	A'	3034	2921	15.72
5	A'	1532	1475	5.74
6	A'	1519	1462	5.32
7	A'	1504	1448	0.29
8	A'	1444	1390	17.99
9	A'	1424	1371	2.72
10	A'	1339	1289	0.55
11	A'	1147	1104	1.70
12	A'	1073	1033	89.53
13	A'	1049	1010	25.63
14	A'	907	873	9.95
15	A'	452	435	6.64
16	A'	266	256	3.43
17	A"	3112	2995	99.59
18	A"	3091	2975	6.64
19	A"	3071	2956	6.21
20	A"	1516	1460	10.02
21	A"	1329	1279	0.10
22	A"	1280	1232	0.58
23	A"	1199	1154	1.37
24	A"	900	867	2.10
25	A"	769	740	2.42
26	A"	235	226	0.00
27	A"	127	122	3.18

Unscaled Zero Point Vibrational Energy (zpe) 21260.8 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 20467.7 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 B3PW91/6-311G*

A	B	C
0.91386	0.12471	0.11692

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.784	0.000
C2	0.000	0.723	0.000
C3	-1.454	1.183	0.000
F4	1.460	-1.160	0.000
H5	-0.344	-1.222	0.890
H6	-0.344	-1.222	-0.890
H7	0.525	1.114	-0.878
H8	0.525	1.114	0.878
H9	-1.521	2.274	0.000
H10	-1.991	0.823	-0.883
H11	-1.991	0.823	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5119	2.5204	1.3903	1.0960	1.0960	2.1304	2.1304	3.4712	2.7975	2.7975
C2	1.5119		1.5251	2.3822	2.1667	2.1667	1.0955	1.0955	2.1723	2.1807	2.1807
C3	2.5204	1.5251		3.7390	2.7948	2.7948	2.1658	2.1658	1.0927	1.0947	1.0947
F4	1.3903	2.3822	3.7390		2.0129	2.0129	2.6110	2.6110	4.5469	4.0770	4.0770
H5	1.0960	2.1667	2.7948	2.0129		1.7806	3.0567	2.4930	3.7949	3.1686	2.6261
H6	1.0960	2.1667	2.7948	2.0129	1.7806		2.4930	3.0567	3.7949	2.6261	3.1686
H7	2.1304	1.0955	2.1658	2.6110	3.0567	2.4930		1.7567	2.5100	2.5329	3.0851
H8	2.1304	1.0955	2.1658	2.6110	2.4930	3.0567	1.7567		2.5100	3.0851	2.5329
H9	3.4712	2.1723	1.0927	4.5469	3.7949	3.7949	2.5100	2.5100		1.7626	1.7626
H10	2.7975	2.1807	1.0947	4.0770	3.1686	2.6261	2.5329	3.0851	1.7626		1.7658
H11	2.7975	2.1807	1.0947	4.0770	2.6261	3.1686	3.0851	2.5329	1.7626	1.7658

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	112.178	C1	C2	H7	108.534
C1	C2	H8	108.534	C2	C1	F4	110.264
C2	C1	H5	111.368	C2	C1	H6	111.368
C2	C3	H9	111.089	C2	C3	H10	111.636
C2	C3	H11	111.636	C3	C2	H7	110.403
C3	C2	H8	110.403	F4	C1	H5	107.522
F4	C1	H6	107.522	H5	C1	H6	108.639
H7	C2	H8	106.604	H9	C3	H10	107.372
H9	C3	H11	107.372	H10	C3	H11	107.510

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.079
2	C	-0.491
3	C	-0.669
4	F	-0.279
5	H	0.194
6	H	0.194
7	H	0.227
8	H	0.227
9	H	0.233
10	H	0.221
11	H	0.221

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

	x	y	z	Total
	-1.749	0.778	0.000	1.914
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.353	2.233	0.000
y	2.233	-25.941	0.000
z	0.000	0.000	-24.544

Traceless
	x	y	z
x	-3.111	2.233	0.000
y	2.233	0.508	0.000
z	0.000	0.000	2.603

Polar
3z²-r²	5.206
x²-y²	-2.412
xy	2.233
xz	0.000
yz	0.000

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

	x	y	z
x	5.439	-0.264	0.000
y	-0.264	5.398	0.000
z	0.000	0.000	4.896

<r²> (average value of r²) Å²

<r²>	103.413
(<r²>)^1/2	10.169

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-218.348045
Energy at 298.15K
HF Energy	-218.348045
Nuclear repulsion energy	130.379916

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3012	29.34
2	A	3111	2995	58.65
3	A	3095	2979	52.81
4	A	3073	2958	21.24
5	A	3043	2929	15.59
6	A	3041	2927	52.15
7	A	3034	2921	22.16
8	A	1526	1469	2.49
9	A	1521	1465	10.89
10	A	1508	1452	8.44
11	A	1484	1429	4.06
12	A	1438	1385	12.68
13	A	1420	1367	6.38
14	A	1387	1335	0.38
15	A	1313	1264	1.58
16	A	1284	1236	1.24
17	A	1183	1139	1.30
18	A	1130	1087	9.87
19	A	1095	1054	49.15
20	A	988	951	51.88
21	A	926	892	3.99
22	A	883	850	4.37
23	A	771	742	0.69
24	A	480	462	4.02
25	A	316	304	1.18
26	A	218	210	1.71
27	A	142	137	2.48

Unscaled Zero Point Vibrational Energy (zpe) 21269.0 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 20475.6 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 B3PW91/6-311G*

A	B	C
0.48530	0.17008	0.14328

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	0.513	0.294
C2	-0.594	0.655	-0.279
C3	-1.529	-0.482	0.117
F4	1.394	-0.658	-0.170
H5	1.442	1.346	-0.005
H6	0.778	0.454	1.389
H7	-0.516	0.717	-1.370
H8	-0.998	1.618	0.059
H9	-2.517	-0.358	-0.335
H10	-1.129	-1.444	-0.209
H11	-1.663	-0.528	1.203

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5120	2.5366	1.3932	1.0949	1.0960	2.1308	2.1223	3.4846	2.7921	2.8227
C2	1.5120		1.5241	2.3851	2.1675	2.1682	1.0961	1.0975	2.1743	2.1675	2.1768
C3	2.5366	1.5241		2.9421	3.4902	2.7950	2.1619	2.1667	1.0932	1.0922	1.0950
F4	1.3932	2.3851	2.9421		2.0116	2.0112	2.6424	3.3099	3.9257	2.6428	3.3538
H5	1.0949	2.1675	3.4902	2.0116		1.7826	2.4691	2.4560	4.3228	3.7996	3.8229
H6	1.0960	2.1682	2.7950	2.0112	1.7826		3.0585	2.5053	3.8056	3.1291	2.6379
H7	2.1308	1.0961	2.1619	2.6424	2.4691	3.0585		1.7566	2.4961	2.5286	3.0799
H8	2.1223	1.0975	2.1667	3.3099	2.4560	2.5053	1.7566		2.5236	3.0768	2.5216
H9	3.4846	2.1743	1.0932	3.9257	4.3228	3.8056	2.4961	2.5236		1.7665	1.7664
H10	2.7921	2.1675	1.0922	2.6428	3.7996	3.1291	2.5286	3.0768	1.7665		1.7659
H11	2.8227	2.1768	1.0950	3.3538	3.8229	2.6379	3.0799	2.5216	1.7664	1.7659

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	113.332	C1	C2	H7	108.512
C1	C2	H8	107.776	C2	C1	F4	110.296
C2	C1	H5	111.489	C2	C1	H6	111.474
C2	C3	H9	111.291	C2	C3	H10	110.802
C2	C3	H11	111.376	C3	C2	H7	110.122
C3	C2	H8	110.420	F4	C1	H5	107.297
F4	C1	H6	107.194	H5	C1	H6	108.908
H7	C2	H8	106.410	H9	C3	H10	107.865
H9	C3	H11	107.656	H10	C3	H11	107.683

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.097
2	C	-0.484
3	C	-0.658
4	F	-0.280
5	H	0.205
6	H	0.196
7	H	0.226
8	H	0.214
9	H	0.225
10	H	0.238
11	H	0.216

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

	x	y	z	Total
	-0.959	1.480	0.469	1.824
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.993	1.739	0.638
y	1.739	-25.419	0.038
z	0.638	0.038	-24.737

Traceless
	x	y	z
x	-1.915	1.739	0.638
y	1.739	0.446	0.038
z	0.638	0.038	1.468

Polar
3z²-r²	2.936
x²-y²	-1.574
xy	1.739
xz	0.638
yz	0.038

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

	x	y	z
x	5.539	0.252	0.059
y	0.252	5.184	-0.043
z	0.059	-0.043	5.013

<r²> (average value of r²) Å²

<r²>	91.659
(<r²>)^1/2	9.574

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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