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 B3LYP/STO-3G

	hartrees
Energy at 0K	-215.499579
Energy at 298.15K	-215.507170
HF Energy	-215.499579
Nuclear repulsion energy	125.302118

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3105	1.78
2	A'	3341	2982	3.57
3	A'	3311	2955	2.51
4	A'	3215	2870	17.35
5	A'	1697	1514	2.76
6	A'	1676	1496	0.04
7	A'	1660	1481	0.31
8	A'	1579	1409	0.36
9	A'	1538	1372	8.59
10	A'	1438	1283	11.54
11	A'	1220	1089	8.16
12	A'	1175	1049	8.01
13	A'	1111	991	0.47
14	A'	956	853	8.12
15	A'	445	397	1.35
16	A'	275	246	0.60
17	A"	3480	3106	3.62
18	A"	3448	3077	1.85
19	A"	3311	2955	16.12
20	A"	1690	1508	4.07
21	A"	1409	1258	0.05
22	A"	1361	1214	0.89
23	A"	1248	1113	1.51
24	A"	963	860	1.99
25	A"	801	715	3.70
26	A"	227	203	0.00
27	A"	107	95	0.82

Unscaled Zero Point Vibrational Energy (zpe) 23081.3 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 20597.7 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 B3LYP/STO-3G

A	B	C
0.87773	0.11855	0.11110

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.140	-0.805	0.000
C2	0.000	0.764	0.000
C3	-1.490	1.206	0.000
F4	1.492	-1.205	0.000
H5	-0.382	-1.215	0.900
H6	-0.382	-1.215	-0.900
H7	0.511	1.169	-0.891
H8	0.511	1.169	0.891
H9	-1.567	2.304	0.000
H10	-2.010	0.823	-0.892
H11	-2.010	0.823	0.892

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5747	2.5884	1.4101	1.1185	1.1185	2.1965	2.1965	3.5461	2.8402	2.8402
C2	1.5747		1.5545	2.4705	2.2069	2.2069	1.1038	1.1038	2.1967	2.1996	2.1996
C3	2.5884	1.5545		3.8351	2.8098	2.8098	2.1911	2.1911	1.1007	1.1009	1.1009
F4	1.4101	2.4705	3.8351		2.0795	2.0795	2.7185	2.7185	4.6549	4.1439	4.1439
H5	1.1185	2.2069	2.8098	2.0795		1.8000	3.1120	2.5452	3.8197	3.1642	2.6076
H6	1.1185	2.2069	2.8098	2.0795	1.8000		2.5452	3.1120	3.8197	2.6076	3.1642
H7	2.1965	1.1038	2.1911	2.7185	3.1120	2.5452		1.7813	2.5296	2.5443	3.1069
H8	2.1965	1.1038	2.1911	2.7185	2.5452	3.1120	1.7813		2.5296	3.1069	2.5443
H9	3.5461	2.1967	1.1007	4.6549	3.8197	3.8197	2.5296	2.5296		1.7845	1.7845
H10	2.8402	2.1996	1.1009	4.1439	3.1642	2.6076	2.5443	3.1069	1.7845		1.7846
H11	2.8402	2.1996	1.1009	4.1439	2.6076	3.1642	3.1069	2.5443	1.7845	1.7846

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	111.614	C1	C2	H7	108.909
C1	C2	H8	108.909	C2	C1	F4	111.607
C2	C1	H5	108.873	C2	C1	H6	108.873
C2	C3	H9	110.480	C2	C3	H10	110.693
C2	C3	H11	110.693	C3	C2	H7	109.864
C3	C2	H8	109.864	F4	C1	H5	110.110
F4	C1	H6	110.110	H5	C1	H6	107.150
H7	C2	H8	107.585	H9	C3	H10	108.300
H9	C3	H11	108.300	H10	C3	H11	108.288

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.031
2	C	-0.139
3	C	-0.219
4	F	-0.107
5	H	0.064
6	H	0.064
7	H	0.073
8	H	0.073
9	H	0.076
10	H	0.073
11	H	0.073

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

	x	y	z	Total
	-0.914	0.410	0.000	1.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.820	1.225	0.000
y	1.225	-23.738	0.000
z	0.000	0.000	-22.924

Traceless
	x	y	z
x	-1.489	1.225	0.000
y	1.225	0.134	0.000
z	0.000	0.000	1.355

Polar
3z²-r²	2.710
x²-y²	-1.082
xy	1.225
xz	0.000
yz	0.000

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

	x	y	z
x	2.833	-0.252	0.000
y	-0.252	2.664	0.000
z	0.000	0.000	2.401

<r²> (average value of r²) Å²

<r²>	106.035
(<r²>)^1/2	10.297

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-215.499640
Energy at 298.15K
HF Energy	-215.499640
Nuclear repulsion energy	127.707320

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3481	3107	1.85
2	A	3480	3106	2.71
3	A	3446	3075	1.66
4	A	3340	2981	5.26
5	A	3312	2956	3.20
6	A	3311	2955	13.49
7	A	3216	2870	18.26
8	A	1694	1512	3.36
9	A	1685	1504	3.62
10	A	1665	1486	0.53
11	A	1658	1479	0.66
12	A	1577	1407	1.02
13	A	1518	1354	15.40
14	A	1494	1333	4.48
15	A	1393	1243	0.85
16	A	1346	1201	2.08
17	A	1243	1109	4.51
18	A	1222	1090	4.14
19	A	1164	1038	9.29
20	A	1076	960	5.47
21	A	987	880	2.59
22	A	917	818	2.53
23	A	829	740	3.48
24	A	484	432	0.63
25	A	300	267	0.51
26	A	196	175	0.33
27	A	112	100	0.66

Unscaled Zero Point Vibrational Energy (zpe) 23072.1 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 20589.6 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 B3LYP/STO-3G

A	B	C
0.46639	0.16211	0.13652

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.822	0.517	0.293
C2	-0.634	0.675	-0.287
C3	-1.553	-0.510	0.123
F4	1.440	-0.662	-0.173
H5	1.427	1.410	-0.001
H6	0.767	0.505	1.410
H7	-0.574	0.738	-1.387
H8	-1.052	1.628	0.082
H9	-2.549	-0.405	-0.334
H10	-1.115	-1.463	-0.211
H11	-1.674	-0.549	1.216

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5746	2.5928	1.4101	1.1186	1.1186	2.1958	2.1884	3.5503	2.8149	2.8665
C2	1.5746		1.5541	2.4695	2.2069	2.2071	1.1038	1.1039	2.1991	2.1924	2.1993
C3	2.5928	1.5541		3.0111	3.5473	2.8409	2.1891	2.1955	1.1007	1.1009	1.1008
F4	1.4101	2.4695	3.0111		2.0794	2.0782	2.7369	3.3934	4.0002	2.6774	3.4114
H5	1.1186	2.2069	3.5473	2.0794		1.8020	2.5262	2.4901	4.3837	3.8421	3.8649
H6	1.1186	2.2071	2.8409	2.0782	1.8020		3.1113	2.5171	3.8559	3.1688	2.6660
H7	2.1958	1.1038	2.1891	2.7369	2.5262	3.1113		1.7826	2.5124	2.5529	3.1048
H8	2.1884	1.1039	2.1955	3.3934	2.4901	2.5171	1.7826		2.5582	3.1049	2.5317
H9	3.5503	2.1991	1.1007	4.0002	4.3837	3.8559	2.5124	2.5582		1.7865	1.7858
H10	2.8149	2.1924	1.1009	2.6774	3.8421	3.1688	2.5529	3.1049	1.7865		1.7846
H11	2.8665	2.1993	1.1008	3.4114	3.8649	2.6660	3.1048	2.5317	1.7858	1.7846

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	111.930	C1	C2	H7	108.859
C1	C2	H8	108.295	C2	C1	F4	111.545
C2	C1	H5	108.876	C2	C1	H6	108.893
C2	C3	H9	110.701	C2	C3	H10	110.160
C2	C3	H11	110.711	C3	C2	H7	109.732
C3	C2	H8	110.226	F4	C1	H5	110.102
F4	C1	H6	110.005	H5	C1	H6	107.312
H7	C2	H8	107.687	H9	C3	H10	108.478
H9	C3	H11	108.418	H10	C3	H11	108.298

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.031
2	C	-0.138
3	C	-0.220
4	F	-0.108
5	H	0.065
6	H	0.064
7	H	0.073
8	H	0.073
9	H	0.074
10	H	0.077
11	H	0.072

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

	x	y	z	Total
	-0.516	0.755	0.249	0.948
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.268	0.840	0.305
y	0.840	-23.330	0.033
z	0.305	0.033	-22.984

Traceless
	x	y	z
x	-1.111	0.840	0.305
y	0.840	0.296	0.033
z	0.305	0.033	0.815

Polar
3z²-r²	1.630
x²-y²	-0.938
xy	0.840
xz	0.305
yz	0.033

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

	x	y	z
x	2.763	-0.006	-0.012
y	-0.006	2.653	0.065
z	-0.012	0.065	2.444

<r²> (average value of r²) Å²

<r²>	93.687
(<r²>)^1/2	9.679

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

using model chemistry: B3LYP/STO-3G

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: B3LYP/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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