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/aug-cc-pVTZ

	hartrees
Energy at 0K	-218.378421
Energy at 298.15K	-218.386117
HF Energy	-218.378421
Nuclear repulsion energy	126.621897

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3020	3009	29.37
2	A'	2962	2952	63.93
3	A'	2955	2945	9.53
4	A'	2949	2939	14.22
5	A'	1480	1475	5.41
6	A'	1468	1463	1.14
7	A'	1457	1452	0.52
8	A'	1383	1378	5.78
9	A'	1364	1359	4.30
10	A'	1297	1292	1.12
11	A'	1100	1096	0.67
12	A'	991	988	14.08
13	A'	953	949	113.11
14	A'	871	868	8.05
15	A'	430	429	6.75
16	A'	260	260	3.43
17	A"	3015	3004	80.08
18	A"	2996	2985	3.26
19	A"	2976	2965	2.29
20	A"	1468	1463	6.15
21	A"	1283	1279	0.07
22	A"	1229	1225	0.15
23	A"	1150	1146	1.05
24	A"	875	872	1.03
25	A"	746	743	1.85
26	A"	221	220	0.00
27	A"	116	115	3.22

Unscaled Zero Point Vibrational Energy (zpe) 20505.1 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 20435.4 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 BLYP/aug-cc-pVTZ

A	B	C
0.89988	0.12157	0.11401

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	-0.787	0.000
C2	0.000	0.733	0.000
C3	-1.469	1.201	0.000
F4	1.480	-1.182	0.000
H5	-0.345	-1.231	0.895
H6	-0.345	-1.231	-0.895
H7	0.522	1.125	-0.883
H8	0.522	1.125	0.883
H9	-1.527	2.295	0.000
H10	-2.005	0.839	-0.887
H11	-2.005	0.839	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5238	2.5395	1.4242	1.0986	1.0986	2.1456	2.1456	3.4907	2.8134	2.8134
C2	1.5238		1.5413	2.4200	2.1854	2.1854	1.0982	1.0982	2.1846	2.1954	2.1954
C3	2.5395	1.5413		3.7910	2.8243	2.8243	2.1791	2.1791	1.0960	1.0978	1.0978
F4	1.4242	2.4200	3.7910		2.0335	2.0335	2.6493	2.6493	4.5969	4.1259	4.1259
H5	1.0986	2.1854	2.8243	2.0335		1.7903	3.0763	2.5104	3.8251	3.1969	2.6542
H6	1.0986	2.1854	2.8243	2.0335	1.7903		2.5104	3.0763	3.8251	2.6542	3.1969
H7	2.1456	1.0982	2.1791	2.6493	3.0763	2.5104		1.7659	2.5193	2.5437	3.0988
H8	2.1456	1.0982	2.1791	2.6493	2.5104	3.0763	1.7659		2.5193	3.0988	2.5437
H9	3.4907	2.1846	1.0960	4.5969	3.8251	3.8251	2.5193	2.5193		1.7704	1.7704
H10	2.8134	2.1954	1.0978	4.1259	3.1969	2.6542	2.5437	3.0988	1.7704		1.7737
H11	2.8134	2.1954	1.0978	4.1259	2.6542	3.1969	3.0988	2.5437	1.7704	1.7737

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	111.888	C1	C2	H7	108.744
C1	C2	H8	108.744	C2	C1	F4	110.299
C2	C1	H5	111.865	C2	C1	H6	111.865
C2	C3	H9	110.724	C2	C3	H10	111.475
C2	C3	H11	111.475	C3	C2	H7	110.154
C3	C2	H8	110.154	F4	C1	H5	106.708
F4	C1	H6	106.708	H5	C1	H6	109.138
H7	C2	H8	107.017	H9	C3	H10	107.608
H9	C3	H11	107.608	H10	C3	H11	107.769

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.015
2	C	-0.053
3	C	-0.624
4	F	-0.469
5	H	0.194
6	H	0.194
7	H	0.127
8	H	0.127
9	H	0.166
10	H	0.176
11	H	0.176

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

	x	y	z	Total
	-1.877	0.916	0.000	2.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.387	2.391	0.000
y	2.391	-26.639	0.000
z	0.000	0.000	-25.258

Traceless
	x	y	z
x	-3.438	2.391	0.000
y	2.391	0.683	0.000
z	0.000	0.000	2.755

Polar
3z²-r²	5.510
x²-y²	-2.748
xy	2.391
xz	0.000
yz	0.000

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

	x	y	z
x	6.883	-0.502	0.000
y	-0.502	6.691	0.000
z	0.000	0.000	5.855

<r²> (average value of r²) Å²

<r²>	105.948
(<r²>)^1/2	10.293

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-218.378648
Energy at 298.15K
HF Energy	-218.378648
Nuclear repulsion energy	128.731975

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3027	3017	24.49
2	A	3012	3002	48.60
3	A	2999	2989	41.08
4	A	2974	2964	21.85
5	A	2958	2948	22.58
6	A	2952	2942	34.46
7	A	2940	2930	15.51
8	A	1472	1467	6.59
9	A	1470	1465	3.20
10	A	1460	1455	4.24
11	A	1438	1433	2.54
12	A	1381	1377	4.94
13	A	1361	1357	6.33
14	A	1343	1339	1.39
15	A	1266	1262	0.85
16	A	1229	1225	0.84
17	A	1136	1132	1.23
18	A	1082	1079	4.14
19	A	1021	1017	27.38
20	A	920	917	63.10
21	A	893	890	22.47
22	A	835	832	4.61
23	A	742	740	1.57
24	A	460	459	4.27
25	A	305	304	1.27
26	A	199	198	1.37
27	A	133	132	2.22

Unscaled Zero Point Vibrational Energy (zpe) 20503.6 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 20433.9 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/aug-cc-pVTZ

A	B	C
0.48170	0.16287	0.13853

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	0.523	0.307
C2	-0.602	0.645	-0.294
C3	-1.562	-0.485	0.120
F4	1.441	-0.655	-0.171
H5	1.433	1.368	0.024
H6	0.762	0.439	1.402
H7	-0.510	0.687	-1.388
H8	-1.004	1.619	0.024
H9	-2.551	-0.342	-0.332
H10	-1.182	-1.462	-0.200
H11	-1.692	-0.514	1.210

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5232	2.5680	1.4266	1.0976	1.0989	2.1439	2.1238	3.5123	2.8452	2.8401
C2	1.5232		1.5389	2.4243	2.1829	2.1858	1.0990	1.1012	2.1850	2.1867	2.1891
C3	2.5680	1.5389		3.0219	3.5232	2.8102	2.1802	2.1787	1.0965	1.0957	1.0982
F4	1.4266	2.4243	3.0219		2.0325	2.0323	2.6625	3.3449	4.0075	2.7448	3.4272
H5	1.0976	2.1829	3.5232	2.0325		1.7927	2.4965	2.4500	4.3502	3.8598	3.8363
H6	1.0989	2.1858	2.8102	2.0323	1.7927		3.0763	2.5320	3.8198	3.1554	2.6397
H7	2.1439	1.0990	2.1802	2.6625	2.4965	3.0763		1.7627	2.5181	2.5457	3.0967
H8	2.1238	1.1012	2.1787	3.3449	2.4500	2.5320	1.7627		2.5231	3.0940	2.5356
H9	3.5123	2.1850	1.0965	4.0075	4.3502	3.8198	2.5181	2.5231		1.7731	1.7729
H10	2.8452	2.1867	1.0957	2.7448	3.8598	3.1554	2.5457	3.0940	1.7731		1.7737
H11	2.8401	2.1891	1.0982	3.4272	3.8363	2.6397	3.0967	2.5356	1.7729	1.7737

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	113.993	C1	C2	H7	108.609
C1	C2	H8	106.944	C2	C1	F4	110.496
C2	C1	H5	111.773	C2	C1	H6	111.924
C2	C3	H9	110.894	C2	C3	H10	111.076
C2	C3	H11	111.118	C3	C2	H7	110.372
C3	C2	H8	110.119	F4	C1	H5	106.529
F4	C1	H6	106.443	H5	C1	H6	109.399
H7	C2	H8	106.479	H9	C3	H10	107.955
H9	C3	H11	107.760	H10	C3	H11	107.892

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.001
2	C	-0.071
3	C	-0.637
4	F	-0.462
5	H	0.172
6	H	0.189
7	H	0.135
8	H	0.141
9	H	0.154
10	H	0.204
11	H	0.175

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

	x	y	z	Total
	-1.151	1.520	0.473	1.965
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.935	1.844	0.752
y	1.844	-26.175	-0.037
z	0.752	-0.037	-25.474

Traceless
	x	y	z
x	-2.110	1.844	0.752
y	1.844	0.530	-0.037
z	0.752	-0.037	1.580

Polar
3z²-r²	3.161
x²-y²	-1.760
xy	1.844
xz	0.752
yz	-0.037

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

	x	y	z
x	6.952	0.241	0.060
y	0.241	6.409	-0.029
z	0.060	-0.029	6.049

<r²> (average value of r²) Å²

<r²>	94.529
(<r²>)^1/2	9.723

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

using model chemistry: BLYP/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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