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 PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-218.107086
Energy at 298.15K	-218.114813
HF Energy	-218.107086
Nuclear repulsion energy	127.030595

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3042	21.54
2	A'	2974	2957	35.28
3	A'	2969	2951	18.66
4	A'	2931	2914	41.36
5	A'	1442	1434	3.52
6	A'	1429	1421	3.01
7	A'	1417	1409	0.37
8	A'	1368	1360	14.57
9	A'	1347	1340	0.87
10	A'	1270	1262	2.45
11	A'	1104	1098	1.37
12	A'	1045	1039	68.07
13	A'	1028	1022	34.69
14	A'	878	873	9.00
15	A'	438	436	5.68
16	A'	255	253	2.49
17	A"	3046	3028	50.80
18	A"	3017	3000	13.24
19	A"	2975	2957	29.61
20	A"	1423	1415	6.99
21	A"	1260	1253	0.07
22	A"	1211	1204	0.34
23	A"	1139	1132	0.96
24	A"	859	854	1.89
25	A"	748	744	2.80
26	A"	233	232	0.00
27	A"	124	123	2.30

Unscaled Zero Point Vibrational Energy (zpe) 20494.6 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 20375.8 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 PBEPBE/cc-pVDZ

A	B	C
0.89598	0.12319	0.11550

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.786	0.000
C2	0.000	0.729	0.000
C3	-1.460	1.189	0.000
F4	1.469	-1.169	0.000
H5	-0.363	-1.226	0.902
H6	-0.363	-1.226	-0.902
H7	0.533	1.126	-0.891
H8	0.533	1.126	0.891
H9	-1.533	2.294	0.000
H10	-2.004	0.820	-0.895
H11	-2.004	0.820	0.895

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5205	2.5314	1.3995	1.1146	1.1146	2.1491	2.1491	3.4974	2.8115	2.8115
C2	1.5205		1.5308	2.4003	2.1833	2.1833	1.1111	1.1111	2.1906	2.1966	2.1966
C3	2.5314	1.5308		3.7604	2.8012	2.8012	2.1837	2.1837	1.1077	1.1103	1.1103
F4	1.3995	2.4003	3.7604		2.0429	2.0429	2.6340	2.6340	4.5832	4.1011	4.1011
H5	1.1146	2.1833	2.8012	2.0429		1.8032	3.0897	2.5167	3.8173	3.1788	2.6224
H6	1.1146	2.1833	2.8012	2.0429	1.8032		2.5167	3.0897	3.8173	2.6224	3.1788
H7	2.1491	1.1111	2.1837	2.6340	3.0897	2.5167		1.7813	2.5346	2.5551	3.1172
H8	2.1491	1.1111	2.1837	2.6340	2.5167	3.0897	1.7813		2.5346	3.1172	2.5551
H9	3.4974	2.1906	1.1077	4.5832	3.8173	3.8173	2.5346	2.5346		1.7879	1.7879
H10	2.8115	2.1966	1.1103	4.1011	3.1788	2.6224	2.5551	3.1172	1.7879		1.7899
H11	2.8115	2.1966	1.1103	4.1011	2.6224	3.1788	3.1172	2.5551	1.7879	1.7899

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	112.113	C1	C2	H7	108.498
C1	C2	H8	108.498	C2	C1	F4	110.505
C2	C1	H5	110.958	C2	C1	H6	110.958
C2	C3	H9	111.238	C2	C3	H10	111.554
C2	C3	H11	111.554	C3	C2	H7	110.490
C3	C2	H8	110.490	F4	C1	H5	108.162
F4	C1	H6	108.162	H5	C1	H6	107.983
H7	C2	H8	106.565	H9	C3	H10	107.427
H9	C3	H11	107.427	H10	C3	H11	107.417

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.183
2	C	-0.097
3	C	-0.084
4	F	-0.223
5	H	0.021
6	H	0.021
7	H	0.034
8	H	0.034
9	H	0.038
10	H	0.037
11	H	0.037

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

	x	y	z	Total
	-1.508	0.719	0.000	1.670
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.776	1.852	0.000
y	1.852	-25.845	0.000
z	0.000	0.000	-24.769

Traceless
	x	y	z
x	-2.469	1.852	0.000
y	1.852	0.428	0.000
z	0.000	0.000	2.042

Polar
3z²-r²	4.083
x²-y²	-1.931
xy	1.852
xz	0.000
yz	0.000

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

	x	y	z
x	5.627	-0.299	0.000
y	-0.299	5.621	0.000
z	0.000	0.000	5.054

<r²> (average value of r²) Å²

<r²>	104.485
(<r²>)^1/2	10.222

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-218.107893
Energy at 298.15K
HF Energy	-218.107893
Nuclear repulsion energy	129.473681

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3070	3052	16.83
2	A	3053	3035	33.58
3	A	3011	2993	28.86
4	A	2993	2975	50.44
5	A	2973	2956	22.77
6	A	2965	2947	13.05
7	A	2939	2922	45.46
8	A	1433	1425	5.19
9	A	1432	1423	3.74
10	A	1414	1406	5.67
11	A	1397	1389	2.49
12	A	1364	1356	13.14
13	A	1345	1337	4.25
14	A	1315	1307	1.24
15	A	1251	1243	0.92
16	A	1217	1210	0.89
17	A	1127	1120	1.12
18	A	1085	1079	4.40
19	A	1063	1057	46.68
20	A	953	948	46.63
21	A	887	882	2.87
22	A	867	862	4.73
23	A	745	741	0.67
24	A	465	462	2.93
25	A	308	307	1.03
26	A	217	216	1.66
27	A	145	144	2.03

Unscaled Zero Point Vibrational Energy (zpe) 20515.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 20396.2 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 PBEPBE/cc-pVDZ

A	B	C
0.47345	0.16976	0.14233

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.801	0.520	0.292
C2	-0.600	0.663	-0.279
C3	-1.526	-0.489	0.118
F4	1.393	-0.667	-0.170
H5	1.453	1.369	-0.012
H6	0.777	0.474	1.406
H7	-0.522	0.728	-1.386
H8	-1.011	1.639	0.064
H9	-2.522	-0.395	-0.358
H10	-1.085	-1.457	-0.190
H11	-1.677	-0.524	1.218

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5203	2.5423	1.4046	1.1126	1.1145	2.1477	2.1418	3.5077	2.7748	2.8439
C2	1.5203		1.5304	2.3989	2.1876	2.1848	1.1117	1.1126	2.1954	2.1770	2.1933
C3	2.5423	1.5304		2.9387	3.5131	2.8089	2.1799	2.1895	1.1079	1.1080	1.1105
F4	1.4046	2.3989	2.9387		2.0427	2.0404	2.6633	3.3392	3.9291	2.6011	3.3721
H5	1.1126	2.1876	3.5131	2.0427		1.8073	2.4903	2.4800	4.3627	3.8026	3.8590
H6	1.1145	2.1848	2.8089	2.0404	1.8073		3.0901	2.5210	3.8407	3.1216	2.6562
H7	2.1477	1.1117	2.1799	2.6633	2.4903	3.0901		1.7810	2.5139	2.5539	3.1119
H8	2.1418	1.1126	2.1895	3.3392	2.4800	2.5210	1.7810		2.5686	3.1071	2.5402
H9	3.5077	2.1954	1.1079	3.9291	4.3627	3.8407	2.5139	2.5686		1.7948	1.7925
H10	2.7748	2.1770	1.1080	2.6011	3.8026	3.1216	2.5539	3.1071	1.7948		1.7899
H11	2.8439	2.1933	1.1105	3.3721	3.8590	2.6562	3.1119	2.5402	1.7925	1.7899

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	112.889	C1	C2	H7	108.367
C1	C2	H8	107.869	C2	C1	F4	110.139
C2	C1	H5	111.435	C2	C1	H6	111.097
C2	C3	H9	111.636	C2	C3	H10	110.174
C2	C3	H11	111.315	C3	C2	H7	110.185
C3	C2	H8	110.883	F4	C1	H5	107.922
F4	C1	H6	107.629	H5	C1	H6	108.483
H7	C2	H8	106.395	H9	C3	H10	108.186
H9	C3	H11	107.808	H10	C3	H11	107.569

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.185
2	C	-0.105
3	C	-0.063
4	F	-0.224
5	H	0.021
6	H	0.021
7	H	0.035
8	H	0.023
9	H	0.031
10	H	0.044
11	H	0.032

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

	x	y	z	Total
	-0.835	1.272	0.383	1.569
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.711	1.465	0.531
y	1.465	-25.375	0.052
z	0.531	0.052	-24.886

Traceless
	x	y	z
x	-1.581	1.465	0.531
y	1.465	0.424	0.052
z	0.531	0.052	1.157

Polar
3z²-r²	2.314
x²-y²	-1.337
xy	1.465
xz	0.531
yz	0.052

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

	x	y	z
x	5.790	0.303	0.076
y	0.303	5.367	-0.045
z	0.076	-0.045	5.167

<r²> (average value of r²) Å²

<r²>	92.277
(<r²>)^1/2	9.606

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

using model chemistry: PBEPBE/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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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