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 B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-218.158149
Energy at 298.15K	-218.166000
HF Energy	-217.956497
Nuclear repulsion energy	127.645236

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 B2PLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3014	25.66
2	A'	3069	2939	30.19
3	A'	3058	2928	35.12
4	A'	3049	2920	25.32
5	A'	1512	1448	2.19
6	A'	1500	1437	4.12
7	A'	1485	1422	0.52
8	A'	1436	1375	15.23
9	A'	1413	1353	1.48
10	A'	1331	1275	2.94
11	A'	1146	1098	1.52
12	A'	1084	1038	75.97
13	A'	1055	1010	29.23
14	A'	909	870	8.29
15	A'	451	432	6.12
16	A'	266	254	3.12
17	A"	3137	3005	73.00
18	A"	3116	2984	11.38
19	A"	3094	2963	13.02
20	A"	1491	1428	6.53
21	A"	1317	1261	0.02
22	A"	1269	1215	0.53
23	A"	1194	1143	1.61
24	A"	895	857	1.80
25	A"	775	742	1.71
26	A"	241	230	0.00
27	A"	131	125	2.88

Unscaled Zero Point Vibrational Energy (zpe) 21285.0 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 20384.7 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 B2PLYP/cc-pVDZ

A	B	C
0.90339	0.12432	0.11651

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	-0.785	0.000
C2	0.000	0.727	0.000
C3	-1.461	1.179	0.000
F4	1.466	-1.157	0.000
H5	-0.351	-1.222	0.895
H6	-0.351	-1.222	-0.895
H7	0.526	1.121	-0.885
H8	0.526	1.121	0.885
H9	-1.535	2.276	0.000
H10	-1.996	0.809	-0.890
H11	-1.996	0.809	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5165	2.5232	1.3929	1.1036	1.1036	2.1393	2.1393	3.4815	2.7970	2.7970
C2	1.5165		1.5290	2.3872	2.1729	2.1729	1.1024	1.1024	2.1811	2.1864	2.1864
C3	2.5232	1.5290		3.7448	2.7921	2.7921	2.1752	2.1752	1.0997	1.1022	1.1022
F4	1.3929	2.3872	3.7448		2.0268	2.0268	2.6189	2.6189	4.5601	4.0792	4.0792
H5	1.1036	2.1729	2.7921	2.0268		1.7899	3.0704	2.5017	3.7999	3.1643	2.6130
H6	1.1036	2.1729	2.7921	2.0268	1.7899		2.5017	3.0704	3.7999	2.6130	3.1643
H7	2.1393	1.1024	2.1752	2.6189	3.0704	2.5017		1.7704	2.5226	2.5404	3.0990
H8	2.1393	1.1024	2.1752	2.6189	2.5017	3.0704	1.7704		2.5226	3.0990	2.5404
H9	3.4815	2.1811	1.0997	4.5601	3.7999	3.7999	2.5226	2.5226		1.7767	1.7767
H10	2.7970	2.1864	1.1022	4.0792	3.1643	2.6130	2.5404	3.0990	1.7767		1.7793
H11	2.7970	2.1864	1.1022	4.0792	2.6130	3.1643	3.0990	2.5404	1.7767	1.7793

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	111.896	C1	C2	H7	108.517
C1	C2	H8	108.517	C2	C1	F4	110.201
C2	C1	H5	111.079	C2	C1	H6	111.079
C2	C3	H9	111.086	C2	C3	H10	111.369
C2	C3	H11	111.369	C3	C2	H7	110.460
C3	C2	H8	110.460	F4	C1	H5	107.997
F4	C1	H6	107.997	H5	C1	H6	108.374
H7	C2	H8	106.826	H9	C3	H10	107.591
H9	C3	H11	107.591	H10	C3	H11	107.645

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.242
2	C	-0.094
3	C	-0.067
4	F	-0.268
5	H	0.016
6	H	0.016
7	H	0.030
8	H	0.030
9	H	0.034
10	H	0.030
11	H	0.030

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

	x	y	z	Total
	-1.656	0.736	0.000	1.812
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.261	2.088	0.000
y	2.088	-26.034	0.000
z	0.000	0.000	-24.802

Traceless
	x	y	z
x	-2.843	2.088	0.000
y	2.088	0.498	0.000
z	0.000	0.000	2.345

Polar
3z²-r²	4.691
x²-y²	-2.227
xy	2.088
xz	0.000
yz	0.000

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

	x	y	z
x	5.370	-0.259	0.000
y	-0.259	5.322	0.000
z	0.000	0.000	4.866

<r²> (average value of r²) Å²

<r²>	103.821
(<r²>)^1/2	10.189

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-218.158941
Energy at 298.15K
HF Energy	-217.957120
Nuclear repulsion energy	130.134977

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 B2PLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3025	20.21
2	A	3140	3007	42.49
3	A	3115	2984	52.09
4	A	3100	2969	18.80
5	A	3063	2933	10.26
6	A	3059	2930	42.75
7	A	3053	2924	29.71
8	A	1505	1441	0.45
9	A	1500	1436	7.76
10	A	1484	1421	5.77
11	A	1466	1404	1.90
12	A	1429	1369	14.51
13	A	1412	1352	3.37
14	A	1378	1320	1.41
15	A	1304	1249	0.89
16	A	1273	1219	1.21
17	A	1180	1130	1.65
18	A	1128	1080	8.25
19	A	1103	1056	44.91
20	A	987	945	45.47
21	A	924	885	3.18
22	A	891	853	4.79
23	A	775	742	0.59
24	A	481	461	3.69
25	A	318	305	1.12
26	A	228	219	1.94
27	A	147	141	2.32

Unscaled Zero Point Vibrational Energy (zpe) 21300.7 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 20399.7 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 B2PLYP/cc-pVDZ

A	B	C
0.47656	0.17175	0.14384

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.801	0.518	0.293
C2	-0.596	0.665	-0.279
C3	-1.519	-0.487	0.118
F4	1.381	-0.666	-0.170
H5	1.452	1.353	-0.010
H6	0.777	0.467	1.395
H7	-0.518	0.727	-1.378
H8	-1.006	1.630	0.066
H9	-2.511	-0.384	-0.344
H10	-1.087	-1.447	-0.200
H11	-1.656	-0.526	1.212

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5166	2.5339	1.3972	1.1021	1.1036	2.1386	2.1335	3.4915	2.7691	2.8233
C2	1.5166		1.5286	2.3857	2.1777	2.1744	1.1029	1.1040	2.1847	2.1696	2.1828
C3	2.5339	1.5286		2.9199	3.4974	2.7951	2.1712	2.1795	1.1001	1.0996	1.1024
F4	1.3972	2.3857	2.9199		2.0266	2.0249	2.6463	3.3202	3.9069	2.5894	3.3403
H5	1.1021	2.1777	3.4974	2.0266		1.7932	2.4787	2.4744	4.3407	3.7851	3.8326
H6	1.1036	2.1744	2.7951	2.0249	1.7932		3.0713	2.5094	3.8164	3.1123	2.6350
H7	2.1386	1.1029	2.1712	2.6463	2.4787	3.0713		1.7712	2.5054	2.5369	3.0935
H8	2.1335	1.1040	2.1795	3.3202	2.4744	2.5094	1.7712		2.5482	3.0899	2.5272
H9	3.4915	2.1847	1.1001	3.9069	4.3407	3.8164	2.5054	2.5482		1.7832	1.7807
H10	2.7691	2.1696	1.0996	2.5894	3.7851	3.1123	2.5369	3.0899	1.7832		1.7792
H11	2.8233	2.1828	1.1024	3.3403	3.8326	2.6350	3.0935	2.5272	1.7807	1.7792

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	112.629	C1	C2	H7	108.414
C1	C2	H8	107.965	C2	C1	F4	109.855
C2	C1	H5	111.540	C2	C1	H6	111.190
C2	C3	H9	111.384	C2	C3	H10	110.209
C2	C3	H11	111.094	C3	C2	H7	110.141
C3	C2	H8	110.731	F4	C1	H5	107.777
F4	C1	H6	107.555	H5	C1	H6	108.781
H7	C2	H8	106.748	H9	C3	H10	108.321
H9	C3	H11	107.907	H10	C3	H11	107.799

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.240
2	C	-0.101
3	C	-0.048
4	F	-0.270
5	H	0.018
6	H	0.017
7	H	0.031
8	H	0.018
9	H	0.027
10	H	0.042
11	H	0.025

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

	x	y	z	Total
	-0.878	1.395	0.441	1.706
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.991	1.636	0.596
y	1.636	-25.557	0.061
z	0.596	0.061	-24.944

Traceless
	x	y	z
x	-1.740	1.636	0.596
y	1.636	0.410	0.061
z	0.596	0.061	1.330

Polar
3z²-r²	2.660
x²-y²	-1.434
xy	1.636
xz	0.596
yz	0.061

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

	x	y	z
x	5.472	0.260	0.053
y	0.260	5.132	-0.036
z	0.053	-0.036	4.959

<r²> (average value of r²) Å²

<r²>	91.580
(<r²>)^1/2	9.570

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

using model chemistry: B2PLYP/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: B2PLYP/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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