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/TZVP

	hartrees
Energy at 0K	-218.464497
Energy at 298.15K	-218.472322
HF Energy	-218.464497
Nuclear repulsion energy	127.690428

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	2995	30.00
2	A'	3042	2937	55.45
3	A'	3032	2927	21.68
4	A'	3028	2923	9.12
5	A'	1524	1471	5.99
6	A'	1511	1459	2.78
7	A'	1499	1447	0.73
8	A'	1434	1384	16.50
9	A'	1421	1372	0.16
10	A'	1343	1297	0.83
11	A'	1140	1101	1.00
12	A'	1044	1008	59.32
13	A'	1018	983	66.17
14	A'	902	871	8.92
15	A'	449	433	6.71
16	A'	270	261	3.95
17	A"	3099	2991	86.16
18	A"	3079	2973	1.64
19	A"	3061	2955	3.57
20	A"	1506	1454	7.90
21	A"	1322	1276	0.15
22	A"	1273	1229	0.34
23	A"	1194	1153	1.25
24	A"	903	872	1.49
25	A"	774	747	1.59
26	A"	233	225	0.00
27	A"	123	119	3.63

Unscaled Zero Point Vibrational Energy (zpe) 21162.4 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 20430.2 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 B3LYP/TZVP

A	B	C
0.91141	0.12382	0.11610

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.782	0.000
C2	0.000	0.728	0.000
C3	-1.461	1.184	0.000
F4	1.468	-1.166	0.000
H5	-0.342	-1.220	0.890
H6	-0.342	-1.220	-0.890
H7	0.518	1.121	-0.879
H8	0.518	1.121	0.879
H9	-1.528	2.273	0.000
H10	-1.993	0.821	-0.883
H11	-1.993	0.821	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5149	2.5222	1.4019	1.0937	1.0937	2.1336	2.1336	3.4707	2.7951	2.7951
C2	1.5149		1.5302	2.3960	2.1684	2.1684	1.0932	1.0932	2.1726	2.1821	2.1821
C3	2.5222	1.5302		3.7545	2.7962	2.7962	2.1663	2.1663	1.0910	1.0930	1.0930
F4	1.4019	2.3960	3.7545		2.0177	2.0177	2.6271	2.6271	4.5604	4.0872	4.0872
H5	1.0937	2.1684	2.7962	2.0177		1.7794	3.0570	2.4935	3.7938	3.1671	2.6248
H6	1.0937	2.1684	2.7962	2.0177	1.7794		2.4935	3.0570	3.7938	2.6248	3.1671
H7	2.1336	1.0932	2.1663	2.6271	3.0570	2.4935		1.7576	2.5073	2.5297	3.0825
H8	2.1336	1.0932	2.1663	2.6271	2.4935	3.0570	1.7576		2.5073	3.0825	2.5297
H9	3.4707	2.1726	1.0910	4.5604	3.7938	3.7938	2.5073	2.5073		1.7618	1.7618
H10	2.7951	2.1821	1.0930	4.0872	3.1671	2.6248	2.5297	3.0825	1.7618		1.7653
H11	2.7951	2.1821	1.0930	4.0872	2.6248	3.1671	3.0825	2.5297	1.7618	1.7653

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	111.846	C1	C2	H7	108.704
C1	C2	H8	108.704	C2	C1	F4	110.401
C2	C1	H5	111.436	C2	C1	H6	111.436
C2	C3	H9	110.853	C2	C3	H10	111.493
C2	C3	H11	111.493	C3	C2	H7	110.222
C3	C2	H8	110.222	F4	C1	H5	107.254
F4	C1	H6	107.254	H5	C1	H6	108.879
H7	C2	H8	107.001	H9	C3	H10	107.548
H9	C3	H11	107.548	H10	C3	H11	107.713

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.032
2	C	-0.197
3	C	-0.370
4	F	-0.257
5	H	0.098
6	H	0.098
7	H	0.119
8	H	0.119
9	H	0.132
10	H	0.113
11	H	0.113

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

	x	y	z	Total
	-1.920	0.886	0.000	2.114
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.095	2.418	0.000
y	2.418	-26.316	0.000
z	0.000	0.000	-24.943

Traceless
	x	y	z
x	-3.465	2.418	0.000
y	2.418	0.703	0.000
z	0.000	0.000	2.762

Polar
3z²-r²	5.525
x²-y²	-2.779
xy	2.418
xz	0.000
yz	0.000

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

	x	y	z
x	5.867	-0.336	0.000
y	-0.336	5.789	0.000
z	0.000	0.000	5.281

<r²> (average value of r²) Å²

<r²>	104.235
(<r²>)^1/2	10.210

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-218.464772
Energy at 298.15K
HF Energy	-218.464772
Nuclear repulsion energy	129.885533

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	3003	25.03
2	A	3095	2988	54.65
3	A	3084	2977	39.29
4	A	3059	2953	19.00
5	A	3034	2929	22.48
6	A	3033	2928	35.33
7	A	3023	2918	15.74
8	A	1515	1462	1.72
9	A	1512	1460	9.53
10	A	1500	1448	7.20
11	A	1478	1427	2.97
12	A	1432	1382	10.18
13	A	1415	1366	5.86
14	A	1388	1340	0.37
15	A	1307	1262	1.13
16	A	1278	1234	0.93
17	A	1178	1137	1.33
18	A	1123	1084	7.09
19	A	1072	1035	41.04
20	A	971	937	64.86
21	A	925	893	6.63
22	A	868	838	4.67
23	A	771	744	1.01
24	A	479	463	4.69
25	A	317	306	1.14
26	A	213	206	1.58
27	A	141	136	2.69

Unscaled Zero Point Vibrational Energy (zpe) 21160.6 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 20428.4 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 B3LYP/TZVP

A	B	C
0.48696	0.16694	0.14146

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	0.515	0.300
C2	-0.596	0.647	-0.286
C3	-1.543	-0.482	0.118
F4	1.416	-0.654	-0.170
H5	1.432	1.354	0.012
H6	0.765	0.444	1.391
H7	-0.513	0.701	-1.376
H8	-0.996	1.613	0.044
H9	-2.529	-0.344	-0.330
H10	-1.159	-1.449	-0.206
H11	-1.673	-0.519	1.203

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5147	2.5477	1.4043	1.0926	1.0938	2.1332	2.1158	3.4899	2.8157	2.8231
C2	1.5147		1.5285	2.3989	2.1683	2.1696	1.0938	1.0957	2.1730	2.1725	2.1766
C3	2.5477	1.5285		2.9784	3.4978	2.7937	2.1663	2.1660	1.0916	1.0908	1.0933
F4	1.4043	2.3989	2.9784		2.0160	2.0161	2.6473	3.3166	3.9606	2.6951	3.3828
H5	1.0926	2.1683	3.4978	2.0160		1.7815	2.4770	2.4420	4.3234	3.8235	3.8163
H6	1.0938	2.1696	2.7937	2.0161	1.7815		3.0582	2.5063	3.7991	3.1363	2.6275
H7	2.1332	1.0938	2.1663	2.6473	2.4770	3.0582		1.7550	2.5003	2.5314	3.0795
H8	2.1158	1.0957	2.1660	3.3166	2.4420	2.5063	1.7550		2.5136	3.0765	2.5187
H9	3.4899	2.1730	1.0916	3.9606	4.3234	3.7991	2.5003	2.5136		1.7652	1.7647
H10	2.8157	2.1725	1.0908	2.6951	3.8235	3.1363	2.5314	3.0765	1.7652		1.7657
H11	2.8231	2.1766	1.0933	3.3828	3.8163	2.6275	3.0795	2.5187	1.7647	1.7657

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	113.686	C1	C2	H7	108.648
C1	C2	H8	107.199	C2	C1	F4	110.478
C2	C1	H5	111.504	C2	C1	H6	111.535
C2	C3	H9	110.966	C2	C3	H10	110.977
C2	C3	H11	111.155	C3	C2	H7	110.297
C3	C2	H8	110.162	F4	C1	H5	107.026
F4	C1	H6	106.959	H5	C1	H6	109.134
H7	C2	H8	106.558	H9	C3	H10	107.965
H9	C3	H11	107.746	H10	C3	H11	107.886

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.016
2	C	-0.195
3	C	-0.357
4	F	-0.263
5	H	0.115
6	H	0.098
7	H	0.119
8	H	0.104
9	H	0.123
10	H	0.134
11	H	0.105

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

	x	y	z	Total
	-1.112	1.586	0.503	2.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.565	1.928	0.761
y	1.928	-25.850	-0.019
z	0.761	-0.019	-25.131

Traceless
	x	y	z
x	-2.074	1.928	0.761
y	1.928	0.498	-0.019
z	0.761	-0.019	1.576

Polar
3z²-r²	3.152
x²-y²	-1.715
xy	1.928
xz	0.761
yz	-0.019

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

	x	y	z
x	5.971	0.233	0.044
y	0.233	5.588	-0.025
z	0.044	-0.025	5.389

<r²> (average value of r²) Å²

<r²>	92.792
(<r²>)^1/2	9.633

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

using model chemistry: B3LYP/TZVP

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/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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