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 B3LYP/CEP-121G

	hartrees
Energy at 0K	-45.317377
Energy at 298.15K	-45.325136
HF Energy	-45.317377
Nuclear repulsion energy	73.478708

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3002	52.52
2	A'	3020	2943	68.03
3	A'	3012	2935	8.64
4	A'	2984	2908	34.94
5	A'	1537	1498	10.30
6	A'	1522	1483	1.43
7	A'	1515	1476	0.92
8	A'	1437	1400	10.05
9	A'	1415	1379	6.96
10	A'	1341	1307	1.21
11	A'	1142	1113	0.39
12	A'	1041	1015	7.86
13	A'	966	942	87.24
14	A'	891	868	15.19
15	A'	428	417	7.73
16	A'	258	251	5.80
17	A"	3101	3022	109.31
18	A"	3070	2992	20.92
19	A"	3048	2971	2.91
20	A"	1525	1486	9.37
21	A"	1313	1279	0.43
22	A"	1254	1222	0.01
23	A"	1172	1142	1.21
24	A"	900	877	1.62
25	A"	777	757	2.78
26	A"	226	220	0.00
27	A"	112	109	5.08

Unscaled Zero Point Vibrational Energy (zpe) 21042.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 20506.4 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 B3LYP/CEP-121G

A	B	C
0.88364	0.11919	0.11170

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.091	-0.796	0.000
C2	0.000	0.736	0.000
C3	-1.475	1.220	0.000
F4	1.501	-1.197	0.000
H5	-0.354	-1.240	0.900
H6	-0.354	-1.240	-0.900
H7	0.526	1.122	-0.884
H8	0.526	1.122	0.884
H9	-1.520	2.316	0.000
H10	-2.015	0.864	-0.889
H11	-2.015	0.864	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5340	2.5526	1.4657	1.0975	1.0975	2.1557	2.1557	3.5043	2.8249	2.8249
C2	1.5340		1.5525	2.4467	2.1994	2.1994	1.0983	1.0983	2.1929	2.2060	2.2060
C3	2.5526	1.5525		3.8336	2.8493	2.8493	2.1891	2.1891	1.0971	1.0991	1.0991
F4	1.4657	2.4467	3.8336		2.0618	2.0618	2.6661	2.6661	4.6332	4.1711	4.1711
H5	1.0975	2.1994	2.8493	2.0618		1.7990	3.0873	2.5204	3.8492	3.2224	2.6808
H6	1.0975	2.1994	2.8493	2.0618	1.7990		2.5204	3.0873	3.8492	2.6808	3.2224
H7	2.1557	1.0983	2.1891	2.6661	3.0873	2.5204		1.7671	2.5281	2.5537	3.1083
H8	2.1557	1.0983	2.1891	2.6661	2.5204	3.0873	1.7671		2.5281	3.1083	2.5537
H9	3.5043	2.1929	1.0971	4.6332	3.8492	3.8492	2.5281	2.5281		1.7731	1.7731
H10	2.8249	2.2060	1.0991	4.1711	3.2224	2.6808	2.5537	3.1083	1.7731		1.7771
H11	2.8249	2.2060	1.0991	4.1711	2.6808	3.2224	3.1083	2.5537	1.7731	1.7771

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	111.590	C1	C2	H7	108.832
C1	C2	H8	108.832	C2	C1	F4	109.278
C2	C1	H5	112.337	C2	C1	H6	112.337
C2	C3	H9	110.538	C2	C3	H10	111.453
C2	C3	H11	111.453	C3	C2	H7	110.174
C3	C2	H8	110.174	F4	C1	H5	106.210
F4	C1	H6	106.210	H5	C1	H6	110.096
H7	C2	H8	107.119	H9	C3	H10	107.674
H9	C3	H11	107.674	H10	C3	H11	107.879

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.031
2	C	-0.215
3	C	-0.488
4	F	-0.288
5	H	0.133
6	H	0.133
7	H	0.151
8	H	0.151
9	H	0.161
10	H	0.146
11	H	0.146

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

	x	y	z	Total
	-2.405	1.057	0.000	2.627
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.709	3.057	0.000
y	3.057	-26.315	0.000
z	0.000	0.000	-24.740

Traceless
	x	y	z
x	-4.181	3.057	0.000
y	3.057	0.910	0.000
z	0.000	0.000	3.271

Polar
3z²-r²	6.543
x²-y²	-3.394
xy	3.057
xz	0.000
yz	0.000

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

	x	y	z
x	5.683	-0.349	0.000
y	-0.349	5.507	0.000
z	0.000	0.000	5.063

<r²> (average value of r²) Å²

<r²>	90.438
(<r²>)^1/2	9.510

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-45.317614
Energy at 298.15K
HF Energy	-45.317614
Nuclear repulsion energy	74.804904

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	3019	71.94
2	A	3095	3016	39.01
3	A	3072	2994	63.53
4	A	3041	2963	21.19
5	A	3021	2944	38.21
6	A	2991	2915	21.84
7	A	2985	2908	45.68
8	A	1531	1492	9.92
9	A	1524	1485	7.97
10	A	1513	1474	4.26
11	A	1498	1460	4.46
12	A	1435	1399	7.65
13	A	1404	1369	10.33
14	A	1391	1355	0.68
15	A	1297	1264	0.48
16	A	1246	1214	0.56
17	A	1163	1133	1.62
18	A	1119	1090	4.04
19	A	1073	1045	16.95
20	A	941	917	39.52
21	A	913	889	33.53
22	A	861	839	9.48
23	A	766	746	2.34
24	A	460	448	5.64
25	A	307	299	1.95
26	A	211	206	2.21
27	A	132	128	4.03

Unscaled Zero Point Vibrational Energy (zpe) 21041.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 20505.3 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 B3LYP/CEP-121G

A	B	C
0.46323	0.16299	0.13739

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	0.553	0.312
C2	-0.612	0.655	-0.302
C3	-1.553	-0.499	0.126
F4	1.441	-0.671	-0.171
H5	1.441	1.381	0.008
H6	0.763	0.470	1.406
H7	-0.514	0.678	-1.396
H8	-1.037	1.625	0.002
H9	-2.536	-0.398	-0.353
H10	-1.130	-1.468	-0.160
H11	-1.707	-0.503	1.215

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5335	2.5754	1.4686	1.0967	1.0976	2.1527	2.1412	3.5225	2.8280	2.8575
C2	1.5335		1.5492	2.4478	2.1998	2.2003	1.0991	1.1023	2.1938	2.1903	2.1995
C3	2.5754	1.5492		3.0145	3.5380	2.8187	2.1863	2.1896	1.0977	1.0961	1.0995
F4	1.4686	2.4478	3.0145		2.0603	2.0612	2.6732	3.3836	3.9909	2.6926	3.4442
H5	1.0967	2.1998	3.5380	2.0603		1.8015	2.5081	2.4907	4.3720	3.8423	3.8625
H6	1.0976	2.2003	2.8187	2.0612	1.8015		3.0867	2.5594	3.8384	3.1300	2.6620
H7	2.1527	1.0991	2.1863	2.6732	2.5081	3.0867		1.7677	2.5162	2.5521	3.1034
H8	2.1412	1.1023	2.1896	3.3836	2.4907	2.5594	1.7677		2.5428	3.0996	2.5394
H9	3.5225	2.1938	1.0977	3.9909	4.3720	3.8384	2.5162	2.5428		1.7773	1.7764
H10	2.8280	2.1903	1.0961	2.6926	3.8423	3.1300	2.5521	3.0996	1.7773		1.7766
H11	2.8575	2.1995	1.0995	3.4442	3.8625	2.6620	3.1034	2.5394	1.7764	1.7766

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	113.319	C1	C2	H7	108.586
C1	C2	H8	107.526	C2	C1	F4	109.223
C2	C1	H5	112.457	C2	C1	H6	112.440
C2	C3	H9	110.806	C2	C3	H10	110.620
C2	C3	H11	111.147	C3	C2	H7	110.133
C3	C2	H8	110.199	F4	C1	H5	105.951
F4	C1	H6	105.974	H5	C1	H6	110.374
H7	C2	H8	106.837	H9	C3	H10	108.230
H9	C3	H11	107.895	H10	C3	H11	108.025

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.031
2	C	-0.220
3	C	-0.473
4	F	-0.293
5	H	0.142
6	H	0.133
7	H	0.152
8	H	0.131
9	H	0.150
10	H	0.172
11	H	0.138

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

	x	y	z	Total
	-1.353	1.958	0.639	2.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.862	2.510	0.959
y	2.510	-25.720	-0.026
z	0.959	-0.026	-24.897

Traceless
	x	y	z
x	-2.554	2.510	0.959
y	2.510	0.660	-0.026
z	0.959	-0.026	1.894

Polar
3z²-r²	3.788
x²-y²	-2.143
xy	2.510
xz	0.959
yz	-0.026

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

	x	y	z
x	5.660	0.139	0.009
y	0.139	5.398	0.017
z	0.009	0.017	5.164

<r²> (average value of r²) Å²

<r²>	80.612
(<r²>)^1/2	8.978

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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