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 HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-217.201007
Energy at 298.15K	-217.209054
HF Energy	-217.201007
Nuclear repulsion energy	128.965826

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	2936	48.00
2	A'	3185	2899	58.46
3	A'	3169	2885	15.81
4	A'	3155	2872	26.49
5	A'	1644	1497	2.66
6	A'	1629	1483	4.72
7	A'	1611	1466	0.86
8	A'	1563	1423	13.79
9	A'	1539	1401	1.97
10	A'	1454	1323	2.35
11	A'	1224	1114	4.27
12	A'	1159	1055	139.18
13	A'	1096	998	12.02
14	A'	961	875	6.86
15	A'	482	439	7.24
16	A'	292	266	4.02
17	A"	3235	2945	108.24
18	A"	3209	2921	12.95
19	A"	3189	2903	0.81
20	A"	1616	1471	5.88
21	A"	1428	1300	0.03
22	A"	1381	1257	1.21
23	A"	1298	1182	2.33
24	A"	963	877	1.24
25	A"	816	742	1.09
26	A"	244	222	0.01
27	A"	139	127	3.88

Unscaled Zero Point Vibrational Energy (zpe) 22451.3 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 20439.7 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 HF/aug-cc-pVTZ

A	B	C
0.92340	0.12632	0.11836

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.132	-0.784	0.000
C2	0.000	0.722	0.000
C3	-1.459	1.166	0.000
F4	1.454	-1.140	0.000
H5	-0.322	-1.221	0.880
H6	-0.322	-1.221	-0.880
H7	0.511	1.116	-0.872
H8	0.511	1.116	0.872
H9	-1.532	2.246	0.000
H10	-1.983	0.800	-0.877
H11	-1.983	0.800	0.877

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5117	2.5166	1.3687	1.0830	1.0830	2.1239	2.1239	3.4564	2.7845	2.7845
C2	1.5117		1.5252	2.3628	2.1575	2.1575	1.0844	1.0844	2.1604	2.1699	2.1699
C3	2.5166	1.5252		3.7153	2.7863	2.7863	2.1553	2.1553	1.0825	1.0846	1.0846
F4	1.3687	2.3628	3.7153		1.9839	1.9839	2.5958	2.5958	4.5143	4.0433	4.0433
H5	1.0830	2.1575	2.7863	1.9839		1.7608	3.0371	2.4807	3.7756	3.1513	2.6161
H6	1.0830	2.1575	2.7863	1.9839	1.7608		2.4807	3.0371	3.7756	2.6161	3.1513
H7	2.1239	1.0844	2.1553	2.5958	3.0371	2.4807		1.7434	2.4921	2.5144	3.0624
H8	2.1239	1.0844	2.1553	2.5958	2.4807	3.0371	1.7434		2.4921	3.0624	2.5144
H9	3.4564	2.1604	1.0825	4.5143	3.7756	3.7756	2.4921	2.4921		1.7497	1.7497
H10	2.7845	2.1699	1.0846	4.0433	3.1513	2.6161	2.5144	3.0624	1.7497		1.7530
H11	2.7845	2.1699	1.0846	4.0433	2.6161	3.1513	3.0624	2.5144	1.7497	1.7530

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	111.920	C1	C2	H7	108.672
C1	C2	H8	108.672	C2	C1	F4	110.129
C2	C1	H5	111.432	C2	C1	H6	111.432
C2	C3	H9	110.738	C2	C3	H10	111.369
C2	C3	H11	111.369	C3	C2	H7	110.215
C3	C2	H8	110.215	F4	C1	H5	107.462
F4	C1	H6	107.462	H5	C1	H6	108.761
H7	C2	H8	107.002	H9	C3	H10	107.685
H9	C3	H11	107.685	H10	C3	H11	107.824

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.117
2	C	-0.459
3	C	-0.914
4	F	-0.523
5	H	0.303
6	H	0.303
7	H	0.265
8	H	0.265
9	H	0.291
10	H	0.293
11	H	0.293

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

	x	y	z	Total
	-1.910	0.825	0.000	2.081
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.973	2.467	0.000
y	2.467	-25.998	0.000
z	0.000	0.000	-24.594

Traceless
	x	y	z
x	-3.678	2.467	0.000
y	2.467	0.786	0.000
z	0.000	0.000	2.891

Polar
3z²-r²	5.783
x²-y²	-2.976
xy	2.467
xz	0.000
yz	0.000

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

	x	y	z
x	5.884	-0.330	0.000
y	-0.330	5.747	0.000
z	0.000	0.000	5.192

<r²> (average value of r²) Å²

<r²>	102.484
(<r²>)^1/2	10.123

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-217.201020
Energy at 298.15K
HF Energy	-217.201020
Nuclear repulsion energy	131.142203

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3234	2945	54.65	36.97	0.66	0.80
2	A	3232	2942	60.52	56.80	0.55	0.71
3	A	3214	2926	61.09	42.63	0.67	0.80
4	A	3193	2907	41.01	126.54	0.09	0.16
5	A	3180	2895	10.55	157.40	0.32	0.49
6	A	3159	2876	17.07	206.54	0.03	0.05
7	A	3154	2871	35.83	28.38	0.74	0.85
8	A	1642	1495	1.14	2.33	0.75	0.85
9	A	1623	1478	8.14	1.44	0.75	0.85
10	A	1612	1468	6.10	5.60	0.75	0.85
11	A	1597	1454	1.44	7.03	0.72	0.84
12	A	1554	1415	12.89	0.88	0.04	0.08
13	A	1541	1402	2.83	0.47	0.71	0.83
14	A	1501	1366	1.12	0.77	0.65	0.79
15	A	1410	1284	2.01	5.49	0.63	0.77
16	A	1384	1260	2.40	2.21	0.74	0.85
17	A	1279	1165	2.08	1.13	0.09	0.16
18	A	1221	1111	30.29	2.11	0.70	0.82
19	A	1165	1061	63.94	4.20	0.63	0.77
20	A	1056	961	44.13	4.06	0.74	0.85
21	A	993	904	3.99	0.51	0.75	0.85
22	A	920	838	3.85	13.50	0.11	0.20
23	A	828	754	1.00	0.93	0.20	0.33
24	A	514	468	5.54	0.38	0.73	0.84
25	A	337	307	1.31	0.32	0.20	0.33
26	A	234	213	1.65	0.07	0.35	0.52
27	A	149	136	2.77	0.11	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 22463.0 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 20450.3 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 HF/aug-cc-pVTZ

A	B	C
0.49830	0.16944	0.14396

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.802	0.495	0.300
C2	-0.585	0.648	-0.282
C3	-1.539	-0.472	0.117
F4	1.395	-0.646	-0.173
H5	1.438	1.326	0.024
H6	0.773	0.418	1.380
H7	-0.503	0.702	-1.363
H8	-0.974	1.606	0.051
H9	-2.517	-0.318	-0.323
H10	-1.170	-1.434	-0.215
H11	-1.663	-0.514	1.194

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5120	2.5396	1.3703	1.0820	1.0833	2.1236	2.1098	3.4735	2.8059	2.8091
C2	1.5120		1.5249	2.3681	2.1551	2.1588	1.0849	1.0863	2.1608	2.1638	2.1662
C3	2.5396	1.5249		2.9534	3.4790	2.7811	2.1542	2.1547	1.0833	1.0823	1.0849
F4	1.3703	2.3681	2.9534		1.9824	1.9830	2.6141	3.2766	3.9285	2.6832	3.3515
H5	1.0820	2.1551	3.4790	1.9824		1.7620	2.4656	2.4284	4.2971	3.8042	3.7903
H6	1.0833	2.1588	2.7811	1.9830	1.7620		3.0383	2.4959	3.7772	3.1223	2.6145
H7	2.1236	1.0849	2.1542	2.6141	2.4656	3.0383		1.7435	2.4856	2.5142	3.0594
H8	2.1098	1.0863	2.1547	3.2766	2.4284	2.4959	1.7435		2.4948	3.0578	2.5054
H9	3.4735	2.1608	1.0833	3.9285	4.2971	3.7772	2.4856	2.4948		1.7524	1.7522
H10	2.8059	2.1638	1.0823	2.6832	3.8042	3.1223	2.5142	3.0578	1.7524		1.7530
H11	2.8091	2.1662	1.0849	3.3515	3.7903	2.6145	3.0594	2.5054	1.7522	1.7530

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	113.493	C1	C2	H7	108.606
C1	C2	H8	107.451	C2	C1	F4	110.394
C2	C1	H5	111.280	C2	C1	H6	111.509
C2	C3	H9	110.749	C2	C3	H10	111.044
C2	C3	H11	111.078	C3	C2	H7	110.123
C3	C2	H8	110.078	F4	C1	H5	107.290
F4	C1	H6	107.260	H5	C1	H6	108.932
H7	C2	H8	106.841	H9	C3	H10	108.040
H9	C3	H11	107.825	H10	C3	H11	107.971

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.124
2	C	-0.496
3	C	-0.916
4	F	-0.514
5	H	0.311
6	H	0.296
7	H	0.271
8	H	0.286
9	H	0.290
10	H	0.311
11	H	0.283

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

	x	y	z	Total
	-1.064	1.570	0.533	1.970
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.283	1.931	0.795
y	1.931	-25.688	-0.054
z	0.795	-0.054	-24.811

Traceless
	x	y	z
x	-2.034	1.931	0.795
y	1.931	0.359	-0.054
z	0.795	-0.054	1.674

Polar
3z²-r²	3.349
x²-y²	-1.595
xy	1.931
xz	0.795
yz	-0.054

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

	x	y	z
x	5.950	0.235	0.045
y	0.235	5.558	-0.035
z	0.045	-0.035	5.313

<r²> (average value of r²) Å²

<r²>	91.391
(<r²>)^1/2	9.560

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

using model chemistry: HF/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: HF/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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