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	-218.243543
Energy at 298.15K	-218.251308
HF Energy	-218.243543
Nuclear repulsion energy	127.224826

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'	3073	3012	36.24
2	A'	2997	2939	49.19
3	A'	2989	2931	22.21
4	A'	2963	2905	43.99
5	A'	1524	1494	1.82
6	A'	1509	1479	3.74
7	A'	1495	1466	0.32
8	A'	1426	1398	19.78
9	A'	1411	1383	0.51
10	A'	1322	1296	3.38
11	A'	1125	1103	1.68
12	A'	1045	1025	93.06
13	A'	1021	1001	9.89
14	A'	890	873	8.79
15	A'	443	434	5.56
16	A'	265	260	2.77
17	A"	3063	3003	88.46
18	A"	3037	2977	10.75
19	A"	3002	2943	32.97
20	A"	1505	1475	6.60
21	A"	1306	1281	0.28
22	A"	1258	1233	0.10
23	A"	1183	1160	1.05
24	A"	889	872	1.95
25	A"	761	747	1.88
26	A"	231	227	0.01
27	A"	128	125	2.47

Unscaled Zero Point Vibrational Energy (zpe) 20929.6 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 20519.4 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 B97D3/6-31G*

A	B	C
0.90054	0.12319	0.11546

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	0.124	-0.788	0.000
C2	0.000	0.730	0.000
C3	-1.466	1.186	0.000
F4	1.472	-1.165	0.000
H5	-0.355	-1.223	0.894
H6	-0.355	-1.223	-0.894
H7	0.524	1.126	-0.884
H8	0.524	1.126	0.884
H9	-1.537	2.282	0.000
H10	-2.000	0.816	-0.889
H11	-2.000	0.816	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5237	2.5351	1.3994	1.1036	1.1036	2.1457	2.1457	3.4911	2.8065	2.8065
C2	1.5237		1.5351	2.4002	2.1771	2.1771	1.1011	1.1011	2.1840	2.1902	2.1902
C3	2.5351	1.5351		3.7631	2.7991	2.7991	2.1781	2.1781	1.0988	1.1009	1.1009
F4	1.3994	2.4002	3.7631		2.0348	2.0348	2.6326	2.6326	4.5760	4.0952	4.0952
H5	1.1036	2.1771	2.7991	2.0348		1.7883	3.0739	2.5071	3.8054	3.1687	2.6195
H6	1.1036	2.1771	2.7991	2.0348	1.7883		2.5071	3.0739	3.8054	2.6195	3.1687
H7	2.1457	1.1011	2.1781	2.6326	3.0739	2.5071		1.7689	2.5229	2.5424	3.0997
H8	2.1457	1.1011	2.1781	2.6326	2.5071	3.0739	1.7689		2.5229	3.0997	2.5424
H9	3.4911	2.1840	1.0988	4.5760	3.8054	3.8054	2.5229	2.5229		1.7763	1.7763
H10	2.8065	2.1902	1.1009	4.0952	3.1687	2.6195	2.5424	3.0997	1.7763		1.7777
H11	2.8065	2.1902	1.1009	4.0952	2.6195	3.1687	3.0997	2.5424	1.7763	1.7777

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	111.945	C1	C2	H7	108.592
C1	C2	H8	108.592	C2	C1	F4	110.321
C2	C1	H5	110.902	C2	C1	H6	110.902
C2	C3	H9	110.947	C2	C3	H10	111.312
C2	C3	H11	111.312	C3	C2	H7	110.338
C3	C2	H8	110.338	F4	C1	H5	108.190
F4	C1	H6	108.190	H5	C1	H6	108.237
H7	C2	H8	106.879	H9	C3	H10	107.708
H9	C3	H11	107.708	H10	C3	H11	107.679

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.047
2	C	-0.300
3	C	-0.471
4	F	-0.308
5	H	0.129
6	H	0.129
7	H	0.155
8	H	0.155
9	H	0.160
10	H	0.152
11	H	0.152

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

	x	y	z	Total
	-1.564	0.734	0.000	1.728
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.538	1.955	0.000
y	1.955	-25.527	0.000
z	0.000	0.000	-24.390

Traceless
	x	y	z
x	-2.579	1.955	0.000
y	1.955	0.437	0.000
z	0.000	0.000	2.142

Polar
3z²-r²	4.283
x²-y²	-2.011
xy	1.955
xz	0.000
yz	0.000

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

	x	y	z
x	5.247	-0.272	0.000
y	-0.272	5.242	0.000
z	0.000	0.000	4.821

<r²> (average value of r²) Å²

<r²>	104.174
(<r²>)^1/2	10.207

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-218.244043
Energy at 298.15K
HF Energy	-218.244043
Nuclear repulsion energy	129.634483

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	3087	3026	31.23
2	A	3066	3006	54.72
3	A	3030	2970	49.11
4	A	3013	2954	53.88
5	A	2995	2936	25.99
6	A	2984	2926	23.16
7	A	2967	2909	51.94
8	A	1516	1487	0.52
9	A	1512	1482	6.34
10	A	1498	1469	6.17
11	A	1478	1449	1.51
12	A	1425	1397	15.84
13	A	1403	1375	6.94
14	A	1371	1344	1.60
15	A	1294	1268	0.73
16	A	1258	1234	0.49
17	A	1168	1145	1.29
18	A	1112	1090	8.93
19	A	1065	1044	42.34
20	A	972	953	45.27
21	A	915	897	3.96
22	A	862	845	3.70
23	A	765	750	0.49
24	A	474	464	2.91
25	A	314	308	1.12
26	A	221	216	1.79
27	A	142	139	1.91

Unscaled Zero Point Vibrational Energy (zpe) 20951.3 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 20540.7 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
0.47691	0.16894	0.14199

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	0.295
C2	-0.600	0.662	-0.282
C3	-1.532	-0.489	0.119
F4	1.399	-0.664	-0.170
H5	1.446	1.362	-0.003
H6	0.772	0.469	1.397
H7	-0.524	0.724	-1.380
H8	-1.008	1.627	0.062
H9	-2.528	-0.370	-0.331
H10	-1.116	-1.450	-0.212
H11	-1.656	-0.533	1.212

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5238	2.5484	1.4022	1.1025	1.1036	2.1460	2.1367	3.5031	2.7946	2.8269
C2	1.5238		1.5338	2.4008	2.1808	2.1770	1.1016	1.1032	2.1869	2.1747	2.1854
C3	2.5484	1.5338		2.9498	3.5084	2.8032	2.1750	2.1803	1.0991	1.0981	1.1011
F4	1.4022	2.4008	2.9498		2.0332	2.0323	2.6613	3.3308	3.9405	2.6350	3.3552
H5	1.1025	2.1808	3.5084	2.0332		1.7920	2.4868	2.4697	4.3474	3.8099	3.8329
H6	1.1036	2.1770	2.8032	2.0323	1.7920		3.0744	2.5084	3.8179	3.1361	2.6331
H7	2.1460	1.1016	2.1750	2.6613	2.4868	3.0744		1.7692	2.5122	2.5369	3.0947
H8	2.1367	1.1032	2.1803	3.3308	2.4697	2.5084	1.7692		2.5399	3.0908	2.5314
H9	3.5031	2.1869	1.0991	3.9405	4.3474	3.8179	2.5122	2.5399		1.7811	1.7796
H10	2.7946	2.1747	1.0981	2.6350	3.8099	3.1361	2.5369	3.0908	1.7811		1.7776
H11	2.8269	2.1854	1.1011	3.3552	3.8329	2.6331	3.0947	2.5314	1.7796	1.7776

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	112.910	C1	C2	H7	108.583
C1	C2	H8	107.773	C2	C1	F4	110.205
C2	C1	H5	111.260	C2	C1	H6	110.891
C2	C3	H9	111.245	C2	C3	H10	110.341
C2	C3	H11	111.002	C3	C2	H7	110.154
C3	C2	H8	110.477	F4	C1	H5	107.935
F4	C1	H6	107.795	H5	C1	H6	108.638
H7	C2	H8	106.720	H9	C3	H10	108.310
H9	C3	H11	107.961	H10	C3	H11	107.860

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.042
2	C	-0.298
3	C	-0.457
4	F	-0.308
5	H	0.133
6	H	0.129
7	H	0.155
8	H	0.140
9	H	0.151
10	H	0.169
11	H	0.146

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

	x	y	z	Total
	-0.866	1.290	0.396	1.604
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.456	1.514	0.561
y	1.514	-25.012	0.059
z	0.561	0.059	-24.497

Traceless
	x	y	z
x	-1.701	1.514	0.561
y	1.514	0.464	0.059
z	0.561	0.059	1.237

Polar
3z²-r²	2.474
x²-y²	-1.443
xy	1.514
xz	0.561
yz	0.059

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

	x	y	z
x	5.414	0.229	0.041
y	0.229	5.024	-0.020
z	0.041	-0.020	4.883

<r²> (average value of r²) Å²

<r²>	92.108
(<r²>)^1/2	9.597

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)