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 B97D3/6-311G*

	hartrees
Energy at 0K	-218.303921
Energy at 298.15K	-218.311681
HF Energy	-218.303921
Nuclear repulsion energy	127.279044

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 B97D3/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3053	44.33
2	A'	2985	2985	61.00
3	A'	2975	2975	31.06
4	A'	2963	2963	33.27
5	A'	1506	1506	5.09
6	A'	1494	1494	2.87
7	A'	1480	1480	0.22
8	A'	1415	1415	17.84
9	A'	1398	1398	0.37
10	A'	1315	1315	1.12
11	A'	1120	1120	1.02
12	A'	1023	1023	38.71
13	A'	1003	1003	78.03
14	A'	886	886	9.45
15	A'	442	442	6.50
16	A'	265	265	3.38
17	A"	3046	3046	121.70
18	A"	3022	3022	7.76
19	A"	3001	3001	13.20
20	A"	1494	1494	8.58
21	A"	1305	1305	0.14
22	A"	1255	1255	0.24
23	A"	1175	1175	1.35
24	A"	887	887	1.94
25	A"	760	760	1.87
26	A"	231	231	0.00
27	A"	122	122	3.02

Unscaled Zero Point Vibrational Energy (zpe) 20809.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20809.3 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 B97D3/6-311G*

A	B	C
0.90420	0.12316	0.11547

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

Geometric Data calculated at B97D3/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	-0.785	0.000
C2	0.000	0.730	0.000
C3	-1.464	1.187	0.000
F4	1.471	-1.169	0.000
H5	-0.347	-1.223	0.895
H6	-0.347	-1.223	-0.895
H7	0.524	1.124	-0.882
H8	0.524	1.124	0.882
H9	-1.535	2.281	0.000
H10	-1.999	0.821	-0.886
H11	-1.999	0.821	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5199	2.5296	1.4046	1.1002	1.1002	2.1413	2.1413	3.4844	2.8029	2.8029
C2	1.5199		1.5336	2.4025	2.1761	2.1761	1.0989	1.0989	2.1822	2.1889	2.1889
C3	2.5296	1.5336		3.7640	2.8029	2.8029	2.1756	2.1756	1.0962	1.0984	1.0984
F4	1.4046	2.4025	3.7640		2.0272	2.0272	2.6333	2.6333	4.5763	4.0976	4.0976
H5	1.1002	2.1761	2.8029	2.0272		1.7893	3.0697	2.5033	3.8066	3.1746	2.6281
H6	1.1002	2.1761	2.8029	2.0272	1.7893		2.5033	3.0697	3.8066	2.6281	3.1746
H7	2.1413	1.0989	2.1756	2.6333	3.0697	2.5033		1.7643	2.5212	2.5415	3.0961
H8	2.1413	1.0989	2.1756	2.6333	2.5033	3.0697	1.7643		2.5212	3.0961	2.5415
H9	3.4844	2.1822	1.0962	4.5763	3.8066	3.8066	2.5212	2.5212		1.7703	1.7703
H10	2.8029	2.1889	1.0984	4.0976	3.1746	2.6281	2.5415	3.0961	1.7703		1.7723
H11	2.8029	2.1889	1.0984	4.0976	2.6281	3.1746	3.0961	2.5415	1.7703	1.7723

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	111.877	C1	C2	H7	108.637
C1	C2	H8	108.637	C2	C1	F4	110.407
C2	C1	H5	111.297	C2	C1	H6	111.297
C2	C3	H9	111.067	C2	C3	H10	111.468
C2	C3	H11	111.468	C3	C2	H7	110.377
C3	C2	H8	110.377	F4	C1	H5	107.436
F4	C1	H6	107.436	H5	C1	H6	108.811
H7	C2	H8	106.778	H9	C3	H10	107.536
H9	C3	H11	107.536	H10	C3	H11	107.563

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	-0.435
3	C	-0.619
4	F	-0.273
5	H	0.177
6	H	0.177
7	H	0.206
8	H	0.206
9	H	0.214
10	H	0.203
11	H	0.203

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

	x	y	z	Total
	-1.711	0.778	0.000	1.879
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.432	2.191	0.000
y	2.191	-26.090	0.000
z	0.000	0.000	-24.697

Traceless
	x	y	z
x	-3.039	2.191	0.000
y	2.191	0.475	0.000
z	0.000	0.000	2.563

Polar
3z²-r²	5.127
x²-y²	-2.343
xy	2.191
xz	0.000
yz	0.000

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

	x	y	z
x	5.634	-0.302	0.000
y	-0.302	5.598	0.000
z	0.000	0.000	5.037

<r²> (average value of r²) Å²

<r²>	104.511
(<r²>)^1/2	10.223

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B97D3/6-311G*

	hartrees
Energy at 0K	-218.304482
Energy at 298.15K
HF Energy	-218.304482
Nuclear repulsion energy	129.567178

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 B97D3/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3065	38.42
2	A	3045	3045	71.55
3	A	3022	3022	71.81
4	A	3004	3004	24.57
5	A	2979	2979	26.02
6	A	2971	2971	50.99
7	A	2964	2964	33.36
8	A	1499	1499	8.33
9	A	1498	1498	2.92
10	A	1484	1484	6.27
11	A	1460	1460	3.17
12	A	1411	1411	12.50
13	A	1391	1391	6.25
14	A	1362	1362	0.52
15	A	1289	1289	0.99
16	A	1256	1256	0.75
17	A	1160	1160	1.32
18	A	1103	1103	5.73
19	A	1050	1050	37.46
20	A	953	953	62.65
21	A	910	910	6.44
22	A	856	856	4.51
23	A	757	757	0.85
24	A	472	472	3.91
25	A	314	314	1.17
26	A	214	214	1.73
27	A	138	138	2.23

Unscaled Zero Point Vibrational Energy (zpe) 20812.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20812.4 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 B97D3/6-311G*

A	B	C
0.48052	0.16746	0.14129

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

Geometric Data calculated at B97D3/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	0.518	0.298
C2	-0.600	0.655	-0.283
C3	-1.539	-0.486	0.118
F4	1.410	-0.659	-0.170
H5	1.441	1.359	0.002
H6	0.771	0.454	1.396
H7	-0.520	0.714	-1.379
H8	-1.006	1.622	0.053
H9	-2.531	-0.362	-0.333
H10	-1.137	-1.452	-0.208
H11	-1.669	-0.529	1.208

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5199	2.5501	1.4075	1.0991	1.1003	2.1412	2.1295	3.5008	2.8070	2.8303
C2	1.5199		1.5320	2.4045	2.1775	2.1767	1.0996	1.1016	2.1836	2.1757	2.1842
C3	2.5501	1.5320		2.9685	3.5072	2.8021	2.1725	2.1759	1.0968	1.0955	1.0987
F4	1.4075	2.4045	2.9685		2.0257	2.0255	2.6592	3.3312	3.9560	2.6676	3.3762
H5	1.0991	2.1775	3.5072	2.0257		1.7921	2.4833	2.4623	4.3420	3.8194	3.8329
H6	1.1003	2.1767	2.8021	2.0255	1.7921		3.0708	2.5151	3.8153	3.1373	2.6367
H7	2.1412	1.0996	2.1725	2.6592	2.4833	3.0708		1.7638	2.5094	2.5378	3.0914
H8	2.1295	1.1016	2.1759	3.3312	2.4623	2.5151	1.7638		2.5323	3.0878	2.5302
H9	3.5008	2.1836	1.0968	3.9560	4.3420	3.8153	2.5094	2.5323		1.7739	1.7739
H10	2.8070	2.1757	1.0955	2.6676	3.8194	3.1373	2.5378	3.0878	1.7739		1.7722
H11	2.8303	2.1842	1.0987	3.3762	3.8329	2.6367	3.0914	2.5302	1.7739	1.7722

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	113.353	C1	C2	H7	108.591
C1	C2	H8	107.574	C2	C1	F4	110.391
C2	C1	H5	111.485	C2	C1	H6	111.345
C2	C3	H9	111.253	C2	C3	H10	110.696
C2	C3	H11	111.183	C3	C2	H7	110.200
C3	C2	H8	110.356	F4	C1	H5	107.196
F4	C1	H6	107.104	H5	C1	H6	109.136
H7	C2	H8	106.501	H9	C3	H10	108.027
H9	C3	H11	107.799	H10	C3	H11	107.734

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.073
2	C	-0.429
3	C	-0.607
4	F	-0.275
5	H	0.186
6	H	0.178
7	H	0.205
8	H	0.192
9	H	0.206
10	H	0.219
11	H	0.197

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

	x	y	z	Total
	-0.955	1.440	0.453	1.787
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.157	1.674	0.618
y	1.674	-25.538	0.052
z	0.618	0.052	-24.893

Traceless
	x	y	z
x	-1.941	1.674	0.618
y	1.674	0.487	0.052
z	0.618	0.052	1.454

Polar
3z²-r²	2.908
x²-y²	-1.619
xy	1.674
xz	0.618
yz	0.052

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

	x	y	z
x	5.754	0.260	0.067
y	0.260	5.359	-0.041
z	0.067	-0.041	5.165

<r²> (average value of r²) Å²

<r²>	92.740
(<r²>)^1/2	9.630

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

using model chemistry: B97D3/6-311G*

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: B97D3/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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