CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	C1 gauche	¹A

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-218.369892
Energy at 298.15K	-218.377647
HF Energy	-218.369892
Nuclear repulsion energy	125.843217

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3016	47.41
2	A'	3076	2957	67.53
3	A'	3066	2947	6.67
4	A'	3038	2921	29.29
5	A'	1536	1477	15.26
6	A'	1523	1464	2.66
7	A'	1518	1460	0.82
8	A'	1443	1388	17.01
9	A'	1421	1366	5.70
10	A'	1354	1302	0.28
11	A'	1155	1110	0.04
12	A'	1056	1015	6.49
13	A'	977	939	79.80
14	A'	902	867	17.65
15	A'	432	415	7.94
16	A'	260	250	5.18
17	A"	3154	3032	105.89
18	A"	3127	3006	15.73
19	A"	3106	2986	2.84
20	A"	1525	1466	13.13
21	A"	1317	1266	0.52
22	A"	1259	1210	0.22
23	A"	1173	1128	0.79
24	A"	911	875	1.46
25	A"	790	759	6.66
26	A"	229	221	0.01
27	A"	117	112	5.05

Unscaled Zero Point Vibrational Energy (zpe) 21301.0 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 20476.7 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 B3LYP/SDD

A	B	C
0.88754	0.12033	0.11275

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.093	-0.789	0.000
C2	0.000	0.735	0.000
C3	-1.471	1.207	0.000
F4	1.497	-1.189	0.000
H5	-0.356	-1.230	0.899
H6	-0.356	-1.230	-0.899
H7	0.523	1.125	-0.883
H8	0.523	1.125	0.883
H9	-1.526	2.302	0.000
H10	-2.008	0.846	-0.888
H11	-2.008	0.846	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5259	2.5356	1.4604	1.0972	1.0972	2.1504	2.1504	3.4889	2.8060	2.8060
C2	1.5259		1.5453	2.4377	2.1892	2.1892	1.0977	1.0977	2.1875	2.1983	2.1983
C3	2.5356	1.5453		3.8150	2.8267	2.8267	2.1822	2.1822	1.0965	1.0986	1.0986
F4	1.4604	2.4377	3.8150		2.0600	2.0600	2.6613	2.6613	4.6182	4.1493	4.1493
H5	1.0972	2.1892	2.8267	2.0600		1.7979	3.0804	2.5127	3.8277	3.1987	2.6530
H6	1.0972	2.1892	2.8267	2.0600	1.7979		2.5127	3.0804	3.8277	2.6530	3.1987
H7	2.1504	1.0977	2.1822	2.6613	3.0804	2.5127		1.7661	2.5222	2.5457	3.1012
H8	2.1504	1.0977	2.1822	2.6613	2.5127	3.0804	1.7661		2.5222	3.1012	2.5457
H9	3.4889	2.1875	1.0965	4.6182	3.8277	3.8277	2.5222	2.5222		1.7725	1.7725
H10	2.8060	2.1983	1.0986	4.1493	3.1987	2.6530	2.5457	3.1012	1.7725		1.7762
H11	2.8060	2.1983	1.0986	4.1493	2.6530	3.1987	3.1012	2.5457	1.7725	1.7762

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	111.299	C1	C2	H7	109.003
C1	C2	H8	109.003	C2	C1	F4	109.408
C2	C1	H5	112.106	C2	C1	H6	112.106
C2	C3	H9	110.647	C2	C3	H10	111.377
C2	C3	H11	111.377	C3	C2	H7	110.157
C3	C2	H8	110.157	F4	C1	H5	106.436
F4	C1	H6	106.436	H5	C1	H6	110.030
H7	C2	H8	107.117	H9	C3	H10	107.700
H9	C3	H11	107.700	H10	C3	H11	107.873

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.119
2	C	-0.331
3	C	-0.626
4	F	-0.288
5	H	0.180
6	H	0.180
7	H	0.201
8	H	0.201
9	H	0.213
10	H	0.196
11	H	0.196

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

	x	y	z	Total
	-2.435	1.061	0.000	2.656
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.052	3.125	0.000
y	3.125	-25.810	0.000
z	0.000	0.000	-24.161

Traceless
	x	y	z
x	-4.067	3.125	0.000
y	3.125	0.797	0.000
z	0.000	0.000	3.270

Polar
3z²-r²	6.540
x²-y²	-3.242
xy	3.125
xz	0.000
yz	0.000

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

	x	y	z
x	5.048	-0.391	0.000
y	-0.391	4.882	0.000
z	0.000	0.000	4.386

<r²> (average value of r²) Å²

<r²>	106.333
(<r²>)^1/2	10.312

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-218.369669
Energy at 298.15K
HF Energy	-218.369669
Nuclear repulsion energy	128.160616

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3028	70.59
2	A	3149	3027	36.76
3	A	3130	3009	54.65
4	A	3099	2979	20.14
5	A	3077	2958	41.87
6	A	3046	2928	16.90
7	A	3041	2924	42.06
8	A	1532	1473	12.53
9	A	1523	1465	10.99
10	A	1513	1454	5.79
11	A	1499	1441	7.42
12	A	1441	1385	12.70
13	A	1414	1359	7.58
14	A	1401	1346	0.51
15	A	1303	1253	0.92
16	A	1251	1203	1.02
17	A	1167	1121	1.31
18	A	1127	1083	4.35
19	A	1088	1046	14.82
20	A	952	915	36.34
21	A	923	888	35.91
22	A	874	840	12.12
23	A	775	745	1.72
24	A	464	446	4.82
25	A	311	299	2.38
26	A	212	204	2.26
27	A	128	123	4.10

Unscaled Zero Point Vibrational Energy (zpe) 21295.5 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 20471.4 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/SDD

A	B	C
0.46678	0.16416	0.13855

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.783	0.550	0.313
C2	-0.610	0.651	-0.302
C3	-1.545	-0.498	0.125
F4	1.439	-0.665	-0.171
H5	1.430	1.384	0.016
H6	0.748	0.464	1.406
H7	-0.512	0.670	-1.396
H8	-1.040	1.620	-0.003
H9	-2.523	-0.410	-0.364
H10	-1.112	-1.467	-0.147
H11	-1.709	-0.493	1.212

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5259	2.5598	1.4634	1.0965	1.0973	2.1473	2.1369	3.5083	2.8057	2.8466
C2	1.5259		1.5421	2.4395	2.1906	2.1900	1.0984	1.1013	2.1886	2.1829	2.1929
C3	2.5598	1.5421		3.0039	3.5219	2.7967	2.1785	2.1814	1.0971	1.0960	1.0988
F4	1.4634	2.4395	3.0039		2.0577	2.0591	2.6631	3.3760	3.9756	2.6749	3.4426
H5	1.0965	2.1906	3.5219	2.0577		1.8012	2.5048	2.4808	4.3575	3.8233	3.8474
H6	1.0973	2.1900	2.7967	2.0591	1.8012		3.0791	2.5527	3.8201	3.0985	2.6430
H7	2.1473	1.0984	2.1785	2.6631	2.5048	3.0791		1.7671	2.5053	2.5470	3.0960
H8	2.1369	1.1013	2.1814	3.3760	2.4808	2.5527	1.7671		2.5400	3.0917	2.5275
H9	3.5083	2.1886	1.0971	3.9756	4.3575	3.8201	2.5053	2.5400		1.7766	1.7757
H10	2.8057	2.1829	1.0960	2.6749	3.8233	3.0985	2.5470	3.0917	1.7766		1.7754
H11	2.8466	2.1929	1.0988	3.4426	3.8474	2.6430	3.0960	2.5275	1.7757	1.7754

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	113.091	C1	C2	H7	108.722
C1	C2	H8	107.762	C2	C1	F4	109.368
C2	C1	H5	112.268	C2	C1	H6	112.173
C2	C3	H9	110.920	C2	C3	H10	110.531
C2	C3	H11	111.162	C3	C2	H7	110.045
C3	C2	H8	110.102	F4	C1	H5	106.105
F4	C1	H6	106.170	H5	C1	H6	110.386
H7	C2	H8	106.903	H9	C3	H10	108.205
H9	C3	H11	107.926	H10	C3	H11	107.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.124
2	C	-0.324
3	C	-0.615
4	F	-0.292
5	H	0.188
6	H	0.177
7	H	0.204
8	H	0.175
9	H	0.201
10	H	0.224
11	H	0.187

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

	x	y	z	Total
	-1.387	1.980	0.651	2.503
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.419	2.479	0.930
y	2.479	-25.038	-0.011
z	0.930	-0.011	-24.260

Traceless
	x	y	z
x	-2.770	2.479	0.930
y	2.479	0.802	-0.011
z	0.930	-0.011	1.968

Polar
3z²-r²	3.936
x²-y²	-2.381
xy	2.479
xz	0.930
yz	-0.011

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

	x	y	z
x	5.036	0.100	-0.001
y	0.100	4.749	0.023
z	-0.001	0.023	4.462

<r²> (average value of r²) Å²

<r²>	93.962
(<r²>)^1/2	9.693

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

using model chemistry: B3LYP/SDD

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/SDD

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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