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 B97D3/6-31G**

	hartrees
Energy at 0K	-218.253236
Energy at 298.15K	-218.261003
HF Energy	-218.253236
Nuclear repulsion energy	127.271843

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 B97D3/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3077	34.37
2	A'	2999	2999	45.22
3	A'	2990	2990	22.94
4	A'	2959	2959	44.94
5	A'	1507	1507	1.97
6	A'	1493	1493	3.23
7	A'	1479	1479	0.30
8	A'	1416	1416	18.21
9	A'	1397	1397	0.31
10	A'	1311	1311	2.90
11	A'	1119	1119	2.13
12	A'	1045	1045	95.03
13	A'	1017	1017	7.49
14	A'	886	886	8.74
15	A'	443	443	5.51
16	A'	265	265	2.75
17	A"	3066	3066	81.62
18	A"	3041	3041	9.48
19	A"	3002	3002	35.09
20	A"	1489	1489	6.04
21	A"	1297	1297	0.25
22	A"	1251	1251	0.16
23	A"	1176	1176	1.02
24	A"	884	884	1.87
25	A"	758	758	1.94
26	A"	231	231	0.01
27	A"	127	127	2.41

Unscaled Zero Point Vibrational Energy (zpe) 20861.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20861.7 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 B97D3/6-31G**

A	B	C
0.90162	0.12325	0.11551

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

Geometric Data calculated at B97D3/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	-0.788	0.000
C2	0.000	0.731	0.000
C3	-1.466	1.185	0.000
F4	1.472	-1.165	0.000
H5	-0.356	-1.221	0.893
H6	-0.356	-1.221	-0.893
H7	0.523	1.126	-0.883
H8	0.523	1.126	0.883
H9	-1.538	2.280	0.000
H10	-1.999	0.815	-0.887
H11	-1.999	0.815	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5234	2.5340	1.3994	1.1030	1.1030	2.1447	2.1447	3.4892	2.8048	2.8048
C2	1.5234		1.5346	2.4004	2.1755	2.1755	1.0999	1.0999	2.1832	2.1889	2.1889
C3	2.5340	1.5346		3.7624	2.7960	2.7960	2.1768	2.1768	1.0973	1.0995	1.0995
F4	1.3994	2.4004	3.7624		2.0355	2.0355	2.6326	2.6326	4.5752	4.0938	4.0938
H5	1.1030	2.1755	2.7960	2.0355		1.7863	3.0717	2.5059	3.8014	3.1647	2.6162
H6	1.1030	2.1755	2.7960	2.0355	1.7863		2.5059	3.0717	3.8014	2.6162	3.1647
H7	2.1447	1.0999	2.1768	2.6326	3.0717	2.5059		1.7667	2.5220	2.5410	3.0972
H8	2.1447	1.0999	2.1768	2.6326	2.5059	3.0717	1.7667		2.5220	3.0972	2.5410
H9	3.4892	2.1832	1.0973	4.5752	3.8014	3.8014	2.5220	2.5220		1.7736	1.7736
H10	2.8048	2.1889	1.0995	4.0938	3.1647	2.6162	2.5410	3.0972	1.7736		1.7749
H11	2.8048	2.1889	1.0995	4.0938	2.6162	3.1647	3.0972	2.5410	1.7736	1.7749

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	111.917	C1	C2	H7	108.610
C1	C2	H8	108.610	C2	C1	F4	110.356
C2	C1	H5	110.844	C2	C1	H6	110.844
C2	C3	H9	111.005	C2	C3	H10	111.326
C2	C3	H11	111.326	C3	C2	H7	110.345
C3	C2	H8	110.345	F4	C1	H5	108.279
F4	C1	H6	108.279	H5	C1	H6	108.145
H7	C2	H8	106.857	H9	C3	H10	107.682
H9	C3	H11	107.682	H10	C3	H11	107.641

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.128
2	C	-0.232
3	C	-0.351
4	F	-0.314
5	H	0.091
6	H	0.091
7	H	0.118
8	H	0.118
9	H	0.120
10	H	0.114
11	H	0.114

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

	x	y	z	Total
	-1.561	0.735	0.000	1.726
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.482	1.922	0.000
y	1.922	-25.500	0.000
z	0.000	0.000	-24.426

Traceless
	x	y	z
x	-2.519	1.922	0.000
y	1.922	0.453	0.000
z	0.000	0.000	2.065

Polar
3z²-r²	4.131
x²-y²	-1.982
xy	1.922
xz	0.000
yz	0.000

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

	x	y	z
x	5.330	-0.283	0.000
y	-0.283	5.326	0.000
z	0.000	0.000	4.886

<r²> (average value of r²) Å²

<r²>	104.112
(<r²>)^1/2	10.204

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B97D3/6-31G**

	hartrees
Energy at 0K	-218.253720
Energy at 298.15K
HF Energy	-218.253720
Nuclear repulsion energy	129.688080

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 B97D3/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	3091	29.17
2	A	3070	3070	51.65
3	A	3033	3033	40.28
4	A	3013	3013	58.97
5	A	2995	2995	26.13
6	A	2986	2986	19.89
7	A	2964	2964	53.12
8	A	1500	1500	0.57
9	A	1496	1496	5.90
10	A	1482	1482	5.71
11	A	1462	1462	1.57
12	A	1413	1413	15.39
13	A	1390	1390	5.20
14	A	1359	1359	1.55
15	A	1285	1285	0.77
16	A	1253	1253	0.56
17	A	1161	1161	1.25
18	A	1106	1106	9.91
19	A	1062	1062	43.38
20	A	968	968	43.24
21	A	910	910	3.74
22	A	859	859	3.72
23	A	761	761	0.50
24	A	473	473	2.96
25	A	314	314	1.10
26	A	218	218	1.80
27	A	142	142	1.95

Unscaled Zero Point Vibrational Energy (zpe) 20881.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20881.1 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 B97D3/6-31G**

A	B	C
0.47674	0.16919	0.14210

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

Geometric Data calculated at B97D3/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.803	0.518	0.294
C2	-0.600	0.662	-0.282
C3	-1.531	-0.489	0.119
F4	1.397	-0.664	-0.170
H5	1.445	1.362	-0.004
H6	0.772	0.472	1.395
H7	-0.525	0.726	-1.378
H8	-1.007	1.626	0.063
H9	-2.525	-0.374	-0.332
H10	-1.112	-1.448	-0.210
H11	-1.656	-0.533	1.210

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5233	2.5476	1.4025	1.1018	1.1030	2.1448	2.1349	3.5015	2.7908	2.8270
C2	1.5233		1.5335	2.4005	2.1795	2.1756	1.1004	1.1020	2.1863	2.1727	2.1842
C3	2.5476	1.5335		2.9475	3.5068	2.8031	2.1742	2.1797	1.0976	1.0967	1.0997
F4	1.4025	2.4005	2.9475		2.0341	2.0327	2.6622	3.3293	3.9364	2.6297	3.3536
H5	1.1018	2.1795	3.5068	2.0341		1.7901	2.4845	2.4675	4.3453	3.8055	3.8322
H6	1.1030	2.1756	2.8031	2.0327	1.7901		3.0722	2.5049	3.8171	3.1332	2.6349
H7	2.1448	1.1004	2.1742	2.6622	2.4845	3.0722		1.7664	2.5105	2.5366	3.0924
H8	2.1349	1.1020	2.1797	3.3293	2.4675	2.5049	1.7664		2.5413	3.0882	2.5298
H9	3.5015	2.1863	1.0976	3.9364	4.3453	3.8171	2.5105	2.5413		1.7787	1.7771
H10	2.7908	2.1727	1.0967	2.6297	3.8055	3.1332	2.5366	3.0882	1.7787		1.7749
H11	2.8270	2.1842	1.0997	3.3536	3.8322	2.6349	3.0924	2.5298	1.7771	1.7749

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	112.907	C1	C2	H7	108.596
C1	C2	H8	107.741	C2	C1	F4	110.195
C2	C1	H5	111.239	C2	C1	H6	110.852
C2	C3	H9	111.317	C2	C3	H10	110.289
C2	C3	H11	111.021	C3	C2	H7	110.186
C3	C2	H8	110.531	F4	C1	H5	108.030
F4	C1	H6	107.849	H5	C1	H6	108.563
H7	C2	H8	106.649	H9	C3	H10	108.315
H9	C3	H11	107.950	H10	C3	H11	107.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.123
2	C	-0.229
3	C	-0.337
4	F	-0.313
5	H	0.094
6	H	0.092
7	H	0.118
8	H	0.103
9	H	0.111
10	H	0.131
11	H	0.108

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

	x	y	z	Total
	-0.865	1.280	0.394	1.594
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.416	1.528	0.564
y	1.528	-25.004	0.045
z	0.564	0.045	-24.515

Traceless
	x	y	z
x	-1.657	1.528	0.564
y	1.528	0.462	0.045
z	0.564	0.045	1.195

Polar
3z²-r²	2.390
x²-y²	-1.412
xy	1.528
xz	0.564
yz	0.045

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

	x	y	z
x	5.503	0.239	0.044
y	0.239	5.101	-0.022
z	0.044	-0.022	4.950

<r²> (average value of r²) Å²

<r²>	92.028
(<r²>)^1/2	9.593

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

using model chemistry: B97D3/6-31G**

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: B97D3/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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