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 BLYP/cc-pVDZ

	hartrees
Energy at 0K	-218.282378
Energy at 298.15K	-218.290094
HF Energy	-218.282378
Nuclear repulsion energy	126.351499

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3026	3030	30.02
2	A'	2953	2957	46.47
3	A'	2949	2954	15.60
4	A'	2919	2924	40.24
5	A'	1452	1455	1.92
6	A'	1438	1441	2.29
7	A'	1426	1429	0.35
8	A'	1372	1375	12.62
9	A'	1358	1360	0.54
10	A'	1281	1283	4.58
11	A'	1097	1099	1.10
12	A'	1015	1017	38.64
13	A'	994	996	63.10
14	A'	872	873	8.32
15	A'	432	433	5.65
16	A'	257	257	2.71
17	A"	3014	3019	73.89
18	A"	2988	2993	14.40
19	A"	2955	2960	24.95
20	A"	1433	1436	5.30
21	A"	1267	1269	0.04
22	A"	1216	1218	0.24
23	A"	1143	1144	1.21
24	A"	865	867	1.70
25	A"	753	755	1.99
26	A"	232	233	0.00
27	A"	123	123	2.42

Unscaled Zero Point Vibrational Energy (zpe) 20415.3 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 20447.9 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 BLYP/cc-pVDZ

A	B	C
0.88987	0.12155	0.11397

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.794	0.000
C2	0.000	0.731	0.000
C3	-1.468	1.202	0.000
F4	1.478	-1.178	0.000
H5	-0.361	-1.236	0.903
H6	-0.361	-1.236	-0.903
H7	0.533	1.126	-0.891
H8	0.533	1.126	0.891
H9	-1.531	2.308	0.000
H10	-2.014	0.837	-0.896
H11	-2.014	0.837	0.896

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5294	2.5501	1.4122	1.1137	1.1137	2.1570	2.1570	3.5140	2.8306	2.8306
C2	1.5294		1.5417	2.4143	2.1937	2.1937	1.1111	1.1111	2.1984	2.2066	2.2066
C3	2.5501	1.5417		3.7874	2.8255	2.8255	2.1916	2.1916	1.1082	1.1106	1.1106
F4	1.4122	2.4143	3.7874		2.0493	2.0493	2.6454	2.6454	4.6055	4.1300	4.1300
H5	1.1137	2.1937	2.8255	2.0493		1.8050	3.0977	2.5255	3.8401	3.2036	2.6513
H6	1.1137	2.1937	2.8255	2.0493	1.8050		2.5255	3.0977	3.8401	2.6513	3.2036
H7	2.1570	1.1111	2.1916	2.6454	3.0977	2.5255		1.7825	2.5399	2.5630	3.1244
H8	2.1570	1.1111	2.1916	2.6454	2.5255	3.0977	1.7825		2.5399	3.1244	2.5630
H9	3.5140	2.1984	1.1082	4.6055	3.8401	3.8401	2.5399	2.5399		1.7890	1.7890
H10	2.8306	2.2066	1.1106	4.1300	3.2036	2.6513	2.5630	3.1244	1.7890		1.7914
H11	2.8306	2.2066	1.1106	4.1300	2.6513	3.2036	3.1244	2.5630	1.7890	1.7914

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	112.272	C1	C2	H7	108.506
C1	C2	H8	108.506	C2	C1	F4	110.258
C2	C1	H5	111.222	C2	C1	H6	111.222
C2	C3	H9	111.060	C2	C3	H10	111.562
C2	C3	H11	111.562	C3	C2	H7	110.352
C3	C2	H8	110.352	F4	C1	H5	107.871
F4	C1	H6	107.871	H5	C1	H6	108.267
H7	C2	H8	106.665	H9	C3	H10	107.468
H9	C3	H11	107.468	H10	C3	H11	107.507

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.226
2	C	-0.023
3	C	-0.011
4	F	-0.231
5	H	-0.002
6	H	-0.002
7	H	0.005
8	H	0.005
9	H	0.011
10	H	0.011
11	H	0.011

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

	x	y	z	Total
	-1.544	0.725	0.000	1.706
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.019	1.920	0.000
y	1.920	-26.021	0.000
z	0.000	0.000	-24.934

Traceless
	x	y	z
x	-2.541	1.920	0.000
y	1.920	0.455	0.000
z	0.000	0.000	2.087

Polar
3z²-r²	4.173
x²-y²	-1.997
xy	1.920
xz	0.000
yz	0.000

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

	x	y	z
x	5.647	-0.315	0.000
y	-0.315	5.641	0.000
z	0.000	0.000	5.072

<r²> (average value of r²) Å²

<r²>	105.695
(<r²>)^1/2	10.281

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-218.283188
Energy at 298.15K
HF Energy	-218.283188
Nuclear repulsion energy	128.778560

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3037	3042	23.95
2	A	3019	3024	45.55
3	A	2981	2985	52.45
4	A	2968	2972	38.61
5	A	2953	2958	24.74
6	A	2940	2945	19.45
7	A	2923	2927	43.59
8	A	1443	1445	4.72
9	A	1440	1443	1.55
10	A	1424	1427	4.42
11	A	1408	1410	1.35
12	A	1371	1374	12.71
13	A	1350	1352	4.26
14	A	1329	1331	2.91
15	A	1255	1257	0.57
16	A	1219	1220	0.74
17	A	1130	1132	1.28
18	A	1079	1080	5.35
19	A	1038	1040	34.50
20	A	940	941	53.20
21	A	891	892	4.87
22	A	848	849	4.36
23	A	749	750	0.76
24	A	463	464	3.20
25	A	307	308	1.05
26	A	218	219	1.68
27	A	143	143	2.09

Unscaled Zero Point Vibrational Energy (zpe) 20432.0 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 20464.7 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 BLYP/cc-pVDZ

A	B	C
0.46909	0.16739	0.14040

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.806	0.525	0.295
C2	-0.604	0.666	-0.282
C3	-1.538	-0.491	0.119
F4	1.404	-0.671	-0.170
H5	1.458	1.372	-0.013
H6	0.785	0.478	1.407
H7	-0.525	0.727	-1.389
H8	-1.015	1.642	0.061
H9	-2.534	-0.392	-0.358
H10	-1.101	-1.462	-0.190
H11	-1.690	-0.525	1.219

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5294	2.5612	1.4160	1.1122	1.1138	2.1558	2.1492	3.5244	2.7963	2.8616
C2	1.5294		1.5410	2.4149	2.1958	2.1947	1.1117	1.1131	2.2025	2.1871	2.2029
C3	2.5612	1.5410		2.9621	3.5311	2.8278	2.1880	2.1971	1.1084	1.1080	1.1109
F4	1.4160	2.4149	2.9621		2.0495	2.0474	2.6763	3.3551	3.9522	2.6272	3.3950
H5	1.1122	2.1958	3.5311	2.0495		1.8084	2.4984	2.4897	4.3780	3.8223	3.8769
H6	1.1138	2.1947	2.8278	2.0474	1.8084		3.0980	2.5316	3.8584	3.1416	2.6773
H7	2.1558	1.1117	2.1880	2.6763	2.4984	3.0980		1.7830	2.5202	2.5616	3.1192
H8	2.1492	1.1131	2.1971	3.3551	2.4897	2.5316	1.7830		2.5724	3.1146	2.5480
H9	3.5244	2.2025	1.1084	3.9522	4.3780	3.8584	2.5202	2.5724		1.7957	1.7936
H10	2.7963	2.1871	1.1080	2.6272	3.8223	3.1416	2.5616	3.1146	1.7957		1.7913
H11	2.8616	2.2029	1.1109	3.3950	3.8769	2.6773	3.1192	2.5480	1.7936	1.7913

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	113.061	C1	C2	H7	108.382
C1	C2	H8	107.803	C2	C1	F4	110.087
C2	C1	H5	111.479	C2	C1	H6	111.290
C2	C3	H9	111.428	C2	C3	H10	110.236
C2	C3	H11	111.308	C3	C2	H7	110.087
C3	C2	H8	110.724	F4	C1	H5	107.715
F4	C1	H6	107.457	H5	C1	H6	108.661
H7	C2	H8	106.534	H9	C3	H10	108.225
H9	C3	H11	107.836	H10	C3	H11	107.666

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.231
2	C	-0.032
3	C	0.010
4	F	-0.232
5	H	-0.003
6	H	-0.002
7	H	0.006
8	H	-0.006
9	H	0.004
10	H	0.019
11	H	0.006

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

	x	y	z	Total
	-0.849	1.295	0.393	1.598
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.930	1.508	0.552
y	1.508	-25.557	0.052
z	0.552	0.052	-25.048

Traceless
	x	y	z
x	-1.628	1.508	0.552
y	1.508	0.433	0.052
z	0.552	0.052	1.195

Polar
3z²-r²	2.391
x²-y²	-1.374
xy	1.508
xz	0.552
yz	0.052

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

	x	y	z
x	5.814	0.292	0.071
y	0.292	5.390	-0.037
z	0.071	-0.037	5.182

<r²> (average value of r²) Å²

<r²>	93.335
(<r²>)^1/2	9.661

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

using model chemistry: BLYP/cc-pVDZ

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: BLYP/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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