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/aug-cc-pVDZ

	hartrees
Energy at 0K	-218.131356
Energy at 298.15K	-218.139039
HF Energy	-218.131356
Nuclear repulsion energy	126.744020

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3041	24.15
2	A'	2983	2965	38.39
3	A'	2971	2952	25.68
4	A'	2961	2943	23.36
5	A'	1438	1430	6.93
6	A'	1429	1420	1.19
7	A'	1418	1409	0.85
8	A'	1348	1340	11.38
9	A'	1340	1332	0.30
10	A'	1261	1254	0.55
11	A'	1100	1093	1.31
12	A'	1029	1022	10.51
13	A'	989	983	113.99
14	A'	873	868	8.29
15	A'	435	433	6.65
16	A'	259	258	3.17
17	A"	3050	3031	64.21
18	A"	3029	3011	5.07
19	A"	3008	2989	8.73
20	A"	1425	1416	7.05
21	A"	1257	1249	0.09
22	A"	1206	1199	0.22
23	A"	1130	1123	0.77
24	A"	856	851	1.04
25	A"	734	729	2.28
26	A"	219	218	0.00
27	A"	115	114	3.01

Unscaled Zero Point Vibrational Energy (zpe) 20461.0 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 20336.2 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/aug-cc-pVDZ

A	B	C
0.89420	0.12253	0.11489

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	-0.782	0.000
C2	0.000	0.733	0.000
C3	-1.465	1.188	0.000
F4	1.477	-1.174	0.000
H5	-0.349	-1.229	0.903
H6	-0.349	-1.229	-0.903
H7	0.525	1.130	-0.890
H8	0.525	1.130	0.890
H9	-1.534	2.291	0.000
H10	-2.004	0.820	-0.894
H11	-2.004	0.820	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5192	2.5249	1.4182	1.1091	1.1091	2.1485	2.1485	3.4869	2.8021	2.8021
C2	1.5192		1.5340	2.4125	2.1882	2.1882	1.1073	1.1073	2.1863	2.1961	2.1961
C3	2.5249	1.5340		3.7733	2.8119	2.8119	2.1810	2.1810	1.1048	1.1070	1.1070
F4	1.4182	2.4125	3.7733		2.0376	2.0376	2.6474	2.6474	4.5907	4.1102	4.1102
H5	1.1091	2.1882	2.8119	2.0376		1.8059	3.0897	2.5160	3.8227	3.1888	2.6343
H6	1.1091	2.1882	2.8119	2.0376	1.8059		2.5160	3.0897	3.8227	2.6343	3.1888
H7	2.1485	1.1073	2.1810	2.6474	3.0897	2.5160		1.7808	2.5260	2.5481	3.1107
H8	2.1485	1.1073	2.1810	2.6474	2.5160	3.0897	1.7808		2.5260	3.1107	2.5481
H9	3.4869	2.1863	1.1048	4.5907	3.8227	3.8227	2.5260	2.5260		1.7845	1.7845
H10	2.8021	2.1961	1.1070	4.1102	3.1888	2.6343	2.5481	3.1107	1.7845		1.7879
H11	2.8021	2.1961	1.1070	4.1102	2.6343	3.1888	3.1107	2.5481	1.7845	1.7879

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	111.579	C1	C2	H7	108.765
C1	C2	H8	108.765	C2	C1	F4	110.385
C2	C1	H5	111.781	C2	C1	H6	111.781
C2	C3	H9	110.846	C2	C3	H10	111.485
C2	C3	H11	111.485	C3	C2	H7	110.276
C3	C2	H8	110.276	F4	C1	H5	106.823
F4	C1	H6	106.823	H5	C1	H6	109.006
H7	C2	H8	107.052	H9	C3	H10	107.566
H9	C3	H11	107.566	H10	C3	H11	107.704

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.976
2	C	0.602
3	C	0.611
4	F	-0.420
5	H	-0.328
6	H	-0.328
7	H	-0.257
8	H	-0.257
9	H	-0.224
10	H	-0.188
11	H	-0.188

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

	x	y	z	Total
	-1.817	0.900	0.000	2.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.113	2.272	0.000
y	2.272	-26.456	0.000
z	0.000	0.000	-25.113

Traceless
	x	y	z
x	-3.329	2.272	0.000
y	2.272	0.657	0.000
z	0.000	0.000	2.672

Polar
3z²-r²	5.343
x²-y²	-2.658
xy	2.272
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	-0.483	0.000
y	-0.483	6.687	0.000
z	0.000	0.000	5.864

<r²> (average value of r²) Å²

<r²>	105.328
(<r²>)^1/2	10.263

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-218.131724
Energy at 298.15K
HF Energy	-218.131724
Nuclear repulsion energy	128.909099

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3047	19.74
2	A	3051	3032	39.90
3	A	3027	3008	40.50
4	A	3011	2993	13.38
5	A	2973	2955	23.05
6	A	2969	2951	30.49
7	A	2963	2944	26.42
8	A	1432	1423	2.86
9	A	1430	1421	8.97
10	A	1417	1408	5.18
11	A	1398	1389	3.30
12	A	1348	1339	7.29
13	A	1339	1331	4.90
14	A	1308	1300	0.50
15	A	1245	1237	1.19
16	A	1211	1204	0.76
17	A	1121	1114	1.21
18	A	1082	1075	2.74
19	A	1045	1038	42.62
20	A	933	927	66.09
21	A	881	876	3.66
22	A	857	852	6.30
23	A	733	728	0.85
24	A	459	456	3.76
25	A	305	304	1.22
26	A	201	200	1.45
27	A	134	133	2.04

Unscaled Zero Point Vibrational Energy (zpe) 20467.6 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 20342.8 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/aug-cc-pVDZ

A	B	C
0.48085	0.16460	0.13981

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.521	0.305
C2	-0.600	0.645	-0.292
C3	-1.551	-0.484	0.119
F4	1.430	-0.654	-0.171
H5	1.438	1.373	0.020
H6	0.758	0.437	1.410
H7	-0.509	0.693	-1.396
H8	-1.004	1.626	0.034
H9	-2.549	-0.348	-0.337
H10	-1.161	-1.467	-0.201
H11	-1.683	-0.513	1.219

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5188	2.5546	1.4202	1.1079	1.1094	2.1469	2.1250	3.5095	2.8306	2.8320
C2	1.5188		1.5319	2.4138	2.1875	2.1884	1.1080	1.1101	2.1871	2.1863	2.1894
C3	2.5546	1.5319		3.0003	3.5206	2.8016	2.1833	2.1814	1.1054	1.1050	1.1073
F4	1.4202	2.4138	3.0003		2.0365	2.0359	2.6602	3.3420	3.9943	2.7154	3.4122
H5	1.1079	2.1875	3.5206	2.0365		1.8090	2.5014	2.4556	4.3574	3.8559	3.8387
H6	1.1094	2.1884	2.8016	2.0359	1.8090		3.0895	2.5328	3.8219	3.1471	2.6266
H7	2.1469	1.1080	2.1833	2.6602	2.5014	3.0895		1.7769	2.5232	2.5530	3.1089
H8	2.1250	1.1101	2.1814	3.3420	2.4556	2.5328	1.7769		2.5340	3.1056	2.5374
H9	3.5095	2.1871	1.1054	3.9943	4.3574	3.8219	2.5232	2.5340		1.7878	1.7875
H10	2.8306	2.1863	1.1050	2.7154	3.8559	3.1471	2.5530	3.1056	1.7878		1.7882
H11	2.8320	2.1894	1.1073	3.4122	3.8387	2.6266	3.1089	2.5374	1.7875	1.7882

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	113.735	C1	C2	H7	108.626
C1	C2	H8	106.834	C2	C1	F4	110.391
C2	C1	H5	111.821	C2	C1	H6	111.808
C2	C3	H9	111.023	C2	C3	H10	110.985
C2	C3	H11	111.086	C3	C2	H7	110.565
C3	C2	H8	110.292	F4	C1	H5	106.672
F4	C1	H6	106.543	H5	C1	H6	109.343
H7	C2	H8	106.469	H9	C3	H10	107.968
H9	C3	H11	107.769	H10	C3	H11	107.863

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.978
2	C	0.642
3	C	0.584
4	F	-0.426
5	H	-0.299
6	H	-0.312
7	H	-0.326
8	H	-0.255
9	H	-0.214
10	H	-0.168
11	H	-0.205

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

	x	y	z	Total
	-1.111	1.472	0.450	1.899
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.680	1.759	0.708
y	1.759	-26.008	-0.027
z	0.708	-0.027	-25.341

Traceless
	x	y	z
x	-2.006	1.759	0.708
y	1.759	0.502	-0.027
z	0.708	-0.027	1.503

Polar
3z²-r²	3.007
x²-y²	-1.672
xy	1.759
xz	0.708
yz	-0.027

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

	x	y	z
x	6.947	0.242	0.065
y	0.242	6.419	-0.031
z	0.065	-0.031	6.066

<r²> (average value of r²) Å²

<r²>	93.912
(<r²>)^1/2	9.691

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

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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