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 B2PLYP/6-31G

	hartrees
Energy at 0K	-218.022097
Energy at 298.15K	-218.029949
HF Energy	-217.889699
Nuclear repulsion energy	126.364313

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3151	31.81
2	A'	3089	3089	52.73
3	A'	3078	3078	5.28
4	A'	3062	3062	22.19
5	A'	1585	1585	2.78
6	A'	1570	1570	4.34
7	A'	1561	1561	2.18
8	A'	1483	1483	8.75
9	A'	1455	1455	6.87
10	A'	1382	1382	2.17
11	A'	1174	1174	0.37
12	A'	1068	1068	8.77
13	A'	1007	1007	59.63
14	A'	920	920	12.11
15	A'	443	443	6.74
16	A'	266	266	5.39
17	A"	3156	3156	91.57
18	A"	3134	3134	7.32
19	A"	3113	3113	0.74
20	A"	1566	1566	8.88
21	A"	1357	1357	0.49
22	A"	1299	1299	0.00
23	A"	1204	1204	0.91
24	A"	935	935	1.95
25	A"	800	800	2.45
26	A"	235	235	0.00
27	A"	130	130	4.46

Unscaled Zero Point Vibrational Energy (zpe) 21610.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21610.7 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 B2PLYP/6-31G

A	B	C
0.89478	0.12135	0.11371

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.091	-0.793	0.000
C2	0.000	0.725	0.000
C3	-1.459	1.214	0.000
F4	1.487	-1.184	0.000
H5	-0.366	-1.229	0.893
H6	-0.366	-1.229	-0.893
H7	0.529	1.107	-0.881
H8	0.529	1.107	0.881
H9	-1.501	2.307	0.000
H10	-1.998	0.858	-0.886
H11	-1.998	0.858	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5206	2.5354	1.4501	1.0939	1.0939	2.1394	2.1394	3.4845	2.8060	2.8060
C2	1.5206		1.5389	2.4202	2.1797	2.1797	1.0958	1.0958	2.1807	2.1896	2.1896
C3	2.5354	1.5389		3.7988	2.8215	2.8215	2.1769	2.1769	1.0939	1.0962	1.0962
F4	1.4501	2.4202	3.7988		2.0573	2.0573	2.6354	2.6354	4.5954	4.1354	4.1354
H5	1.0939	2.1797	2.8215	2.0573		1.7861	3.0668	2.5018	3.8197	3.1918	2.6498
H6	1.0939	2.1797	2.8215	2.0573	1.7861		2.5018	3.0668	3.8197	2.6498	3.1918
H7	2.1394	1.0958	2.1769	2.6354	3.0668	2.5018		1.7613	2.5170	2.5385	3.0929
H8	2.1394	1.0958	2.1769	2.6354	2.5018	3.0668	1.7613		2.5170	3.0929	2.5385
H9	3.4845	2.1807	1.0939	4.5954	3.8197	3.8197	2.5170	2.5170		1.7691	1.7691
H10	2.8060	2.1896	1.0962	4.1354	3.1918	2.6498	2.5385	3.0929	1.7691		1.7727
H11	2.8060	2.1896	1.0962	4.1354	2.6498	3.1918	3.0929	2.5385	1.7691	1.7727

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	111.928	C1	C2	H7	108.616
C1	C2	H8	108.616	C2	C1	F4	109.087
C2	C1	H5	111.928	C2	C1	H6	111.928
C2	C3	H9	110.708	C2	C3	H10	111.276
C2	C3	H11	111.276	C3	C2	H7	110.288
C3	C2	H8	110.288	F4	C1	H5	107.108
F4	C1	H6	107.108	H5	C1	H6	109.450
H7	C2	H8	106.954	H9	C3	H10	107.756
H9	C3	H11	107.756	H10	C3	H11	107.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.079
2	C	-0.289
3	C	-0.428
4	F	-0.377
5	H	0.138
6	H	0.138
7	H	0.154
8	H	0.154
9	H	0.151
10	H	0.140
11	H	0.140

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

	x	y	z	Total
	-2.183	0.939	0.000	2.376
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.981	2.750	0.000
y	2.750	-26.126	0.000
z	0.000	0.000	-24.770

Traceless
	x	y	z
x	-3.533	2.750	0.000
y	2.750	0.750	0.000
z	0.000	0.000	2.783

Polar
3z²-r²	5.566
x²-y²	-2.855
xy	2.750
xz	0.000
yz	0.000

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

	x	y	z
x	5.021	-0.276	0.000
y	-0.276	4.862	0.000
z	0.000	0.000	4.554

<r²> (average value of r²) Å²

<r²>	105.792
(<r²>)^1/2	10.286

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-218.022639
Energy at 298.15K
HF Energy	-217.890123
Nuclear repulsion energy	128.968775

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3165	24.08
2	A	3154	3154	60.39
3	A	3142	3142	35.65
4	A	3108	3108	21.72
5	A	3090	3090	26.00
6	A	3067	3067	21.81
7	A	3061	3061	24.37
8	A	1576	1576	0.73
9	A	1574	1574	9.84
10	A	1559	1559	7.01
11	A	1547	1547	2.33
12	A	1479	1479	6.71
13	A	1445	1445	9.67
14	A	1436	1436	1.54
15	A	1341	1341	0.40
16	A	1285	1285	0.32
17	A	1199	1199	1.65
18	A	1149	1149	5.51
19	A	1101	1101	12.08
20	A	976	976	30.60
21	A	948	948	24.94
22	A	889	889	6.41
23	A	796	796	1.33
24	A	481	481	4.27
25	A	318	318	2.15
26	A	228	228	2.74
27	A	147	147	3.68

Unscaled Zero Point Vibrational Energy (zpe) 21629.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21629.2 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 B2PLYP/6-31G

A	B	C
0.46109	0.17002	0.14140

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	0.556	0.297
C2	-0.609	0.665	-0.289
C3	-1.518	-0.503	0.124
F4	1.400	-0.680	-0.167
H5	1.441	1.372	-0.026
H6	0.772	0.507	1.390
H7	-0.527	0.709	-1.382
H8	-1.040	1.622	0.037
H9	-2.504	-0.418	-0.343
H10	-1.070	-1.452	-0.181
H11	-1.659	-0.527	1.211

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5203	2.5448	1.4540	1.0930	1.0940	2.1395	2.1337	3.4938	2.7784	2.8288
C2	1.5203		1.5370	2.4208	2.1837	2.1797	1.0964	1.0985	2.1838	2.1700	2.1852
C3	2.5448	1.5370		2.9381	3.5059	2.8049	2.1717	2.1793	1.0944	1.0933	1.0965
F4	1.4540	2.4208	2.9381		2.0567	2.0559	2.6683	3.3605	3.9169	2.5884	3.3586
H5	1.0930	2.1837	3.5059	2.0567		1.7889	2.4802	2.4943	4.3434	3.7820	3.8397
H6	1.0940	2.1797	2.8049	2.0559	1.7889		3.0679	2.5215	3.8201	3.1147	2.6477
H7	2.1395	1.0964	2.1717	2.6683	2.4802	3.0679		1.7629	2.5008	2.5310	3.0869
H8	2.1337	1.0985	2.1793	3.3605	2.4943	2.5215	1.7629		2.5392	3.0818	2.5255
H9	3.4938	2.1838	1.0944	3.9169	4.3434	3.8201	2.5008	2.5392		1.7754	1.7727
H10	2.7784	2.1700	1.0933	2.5884	3.7820	3.1147	2.5310	3.0818	1.7754		1.7724
H11	2.8288	2.1852	1.0965	3.3586	3.8397	2.6477	3.0869	2.5255	1.7727	1.7724

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	112.684	C1	C2	H7	108.608
C1	C2	H8	108.041	C2	C1	F4	108.933
C2	C1	H5	112.328	C2	C1	H6	111.942
C2	C3	H9	111.059	C2	C3	H10	110.037
C2	C3	H11	111.044	C3	C2	H7	109.981
C3	C2	H8	110.460	F4	C1	H5	106.846
F4	C1	H6	106.731	H5	C1	H6	109.773
H7	C2	H8	106.870	H9	C3	H10	108.495
H9	C3	H11	108.026	H10	C3	H11	108.082

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.072
2	C	-0.291
3	C	-0.410
4	F	-0.376
5	H	0.142
6	H	0.139
7	H	0.154
8	H	0.135
9	H	0.138
10	H	0.163
11	H	0.133

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

	x	y	z	Total
	-1.141	1.810	0.567	2.214
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.354	2.293	0.813
y	2.293	-25.526	0.027
z	0.813	0.027	-24.844

Traceless
	x	y	z
x	-2.169	2.293	0.813
y	2.293	0.573	0.027
z	0.813	0.027	1.596

Polar
3z²-r²	3.191
x²-y²	-1.828
xy	2.293
xz	0.813
yz	0.027

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

	x	y	z
x	5.001	0.116	-0.006
y	0.116	4.799	0.029
z	-0.006	0.029	4.606

<r²> (average value of r²) Å²

<r²>	92.670
(<r²>)^1/2	9.627

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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