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 B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-218.397235
Energy at 298.15K	-218.405032
HF Energy	-218.397235
Nuclear repulsion energy	127.305140

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 B3LYPultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	2998	30.13
2	A'	3049	2936	69.12
3	A'	3042	2929	6.57
4	A'	3035	2922	17.76
5	A'	1521	1464	5.68
6	A'	1511	1455	2.74
7	A'	1500	1444	0.83
8	A'	1426	1373	18.11
9	A'	1420	1367	0.35
10	A'	1334	1284	1.49
11	A'	1136	1093	0.95
12	A'	1046	1007	49.02
13	A'	1018	980	84.38
14	A'	900	867	8.62
15	A'	445	428	7.10
16	A'	268	258	4.18
17	A"	3111	2995	90.45
18	A"	3094	2979	0.09
19	A"	3075	2961	1.18
20	A"	1507	1451	8.68
21	A"	1316	1267	0.11
22	A"	1267	1219	0.35
23	A"	1188	1144	1.28
24	A"	897	864	1.47
25	A"	767	739	1.72
26	A"	230	222	0.00
27	A"	126	121	3.91

Unscaled Zero Point Vibrational Energy (zpe) 21172.0 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 20382.3 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 B3LYPultrafine/6-31+G**

A	B	C
0.90498	0.12316	0.11546

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	-0.785	0.000
C2	0.000	0.729	0.000
C3	-1.465	1.187	0.000
F4	1.472	-1.168	0.000
H5	-0.340	-1.227	0.893
H6	-0.340	-1.227	-0.893
H7	0.521	1.122	-0.881
H8	0.521	1.122	0.881
H9	-1.530	2.280	0.000
H10	-1.999	0.824	-0.885
H11	-1.999	0.824	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5185	2.5278	1.4087	1.0963	1.0963	2.1391	2.1391	3.4789	2.8017	2.8017
C2	1.5185		1.5345	2.4018	2.1772	2.1772	1.0965	1.0965	2.1782	2.1885	2.1885
C3	2.5278	1.5345		3.7648	2.8090	2.8090	2.1732	2.1732	1.0943	1.0962	1.0962
F4	1.4087	2.4018	3.7648		2.0214	2.0214	2.6320	2.6320	4.5719	4.0993	4.0993
H5	1.0963	2.1772	2.8090	2.0214		1.7858	3.0672	2.5020	3.8092	3.1814	2.6381
H6	1.0963	2.1772	2.8090	2.0214	1.7858		2.5020	3.0672	3.8092	2.6381	3.1814
H7	2.1391	1.0965	2.1732	2.6320	3.0672	2.5020		1.7624	2.5146	2.5377	3.0920
H8	2.1391	1.0965	2.1732	2.6320	2.5020	3.0672	1.7624		2.5146	3.0920	2.5377
H9	3.4789	2.1782	1.0943	4.5719	3.8092	3.8092	2.5146	2.5146		1.7671	1.7671
H10	2.8017	2.1885	1.0962	4.0993	3.1814	2.6381	2.5377	3.0920	1.7671		1.7707
H11	2.8017	2.1885	1.0962	4.0993	2.6381	3.1814	3.0920	2.5377	1.7671	1.7707

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	111.783	C1	C2	H7	108.701
C1	C2	H8	108.701	C2	C1	F4	110.214
C2	C1	H5	111.727	C2	C1	H6	111.727
C2	C3	H9	110.803	C2	C3	H10	111.504
C2	C3	H11	111.504	C3	C2	H7	110.273
C3	C2	H8	110.273	F4	C1	H5	106.937
F4	C1	H6	106.937	H5	C1	H6	109.074
H7	C2	H8	106.969	H9	C3	H10	107.553
H9	C3	H11	107.553	H10	C3	H11	107.732

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.006
2	C	-0.201
3	C	-0.485
4	F	-0.339
5	H	0.134
6	H	0.134
7	H	0.156
8	H	0.156
9	H	0.155
10	H	0.148
11	H	0.148

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

	x	y	z	Total
	-2.021	0.930	0.000	2.225
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.311	2.532	0.000
y	2.532	-26.375	0.000
z	0.000	0.000	-24.986

Traceless
	x	y	z
x	-3.631	2.532	0.000
y	2.532	0.773	0.000
z	0.000	0.000	2.858

Polar
3z²-r²	5.715
x²-y²	-2.936
xy	2.532
xz	0.000
yz	0.000

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

	x	y	z
x	5.922	-0.329	0.000
y	-0.329	5.731	0.000
z	0.000	0.000	5.150

<r²> (average value of r²) Å²

<r²>	104.793
(<r²>)^1/2	10.237

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-218.397408
Energy at 298.15K
HF Energy	-218.397408
Nuclear repulsion energy	129.488332

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 B3LYPultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3007	25.44
2	A	3107	2991	60.97
3	A	3101	2985	30.03
4	A	3070	2956	20.56
5	A	3047	2933	32.76
6	A	3039	2926	29.19
7	A	3028	2915	20.89
8	A	1514	1458	1.63
9	A	1513	1456	10.32
10	A	1500	1444	6.95
11	A	1480	1425	3.01
12	A	1426	1373	9.32
13	A	1412	1359	9.01
14	A	1380	1329	1.35
15	A	1301	1252	1.05
16	A	1268	1221	0.99
17	A	1173	1129	1.46
18	A	1119	1077	6.71
19	A	1072	1032	45.08
20	A	968	932	68.70
21	A	921	886	6.45
22	A	868	836	4.97
23	A	768	739	1.08
24	A	476	458	4.56
25	A	316	304	1.23
26	A	217	209	1.64
27	A	140	135	2.83

Unscaled Zero Point Vibrational Energy (zpe) 21173.3 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 20383.5 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 B3LYPultrafine/6-31+G**

A	B	C
0.48444	0.16581	0.14064

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.795	0.517	0.303
C2	-0.597	0.648	-0.289
C3	-1.549	-0.482	0.119
F4	1.421	-0.655	-0.171
H5	1.438	1.356	0.017
H6	0.767	0.437	1.396
H7	-0.510	0.697	-1.381
H8	-0.999	1.617	0.038
H9	-2.538	-0.340	-0.327
H10	-1.167	-1.454	-0.208
H11	-1.675	-0.520	1.208

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5184	2.5544	1.4109	1.0953	1.0965	2.1384	2.1209	3.4989	2.8274	2.8270
C2	1.5184		1.5325	2.4051	2.1772	2.1784	1.0970	1.0991	2.1783	2.1787	2.1825
C3	2.5544	1.5325		2.9890	3.5090	2.7997	2.1725	2.1719	1.0948	1.0940	1.0965
F4	1.4109	2.4051	2.9890		2.0196	2.0191	2.6497	3.3260	3.9751	2.7087	3.3917
H5	1.0953	2.1772	3.5090	2.0196		1.7882	2.4876	2.4515	4.3371	3.8384	3.8246
H6	1.0965	2.1784	2.7997	2.0191	1.7882		3.0682	2.5213	3.8076	3.1447	2.6291
H7	2.1384	1.0970	2.1725	2.6497	2.4876	3.0682		1.7608	2.5101	2.5359	3.0885
H8	2.1209	1.0991	2.1719	3.3260	2.4515	2.5213	1.7608		2.5168	3.0854	2.5282
H9	3.4989	2.1783	1.0948	3.9751	4.3371	3.8076	2.5101	2.5168		1.7708	1.7700
H10	2.8274	2.1787	1.0940	2.7087	3.8384	3.1447	2.5359	3.0854	1.7708		1.7708
H11	2.8270	2.1825	1.0965	3.3917	3.8246	2.6291	3.0885	2.5282	1.7700	1.7708

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	113.702	C1	C2	H7	108.618
C1	C2	H8	107.154	C2	C1	F4	110.325
C2	C1	H5	111.789	C2	C1	H6	111.816
C2	C3	H9	110.912	C2	C3	H10	110.999
C2	C3	H11	111.145	C3	C2	H7	110.321
C3	C2	H8	110.156	F4	C1	H5	106.706
F4	C1	H6	106.601	H5	C1	H6	109.346
H7	C2	H8	106.598	H9	C3	H10	108.006
H9	C3	H11	107.750	H10	C3	H11	107.885

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.022
2	C	-0.215
3	C	-0.491
4	F	-0.338
5	H	0.132
6	H	0.130
7	H	0.156
8	H	0.143
9	H	0.147
10	H	0.169
11	H	0.144

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

	x	y	z	Total
	-1.179	1.647	0.534	2.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.712	2.033	0.812
y	2.033	-25.911	-0.024
z	0.812	-0.024	-25.178

Traceless
	x	y	z
x	-2.168	2.033	0.812
y	2.033	0.534	-0.024
z	0.812	-0.024	1.634

Polar
3z²-r²	3.268
x²-y²	-1.801
xy	2.033
xz	0.812
yz	-0.024

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

	x	y	z
x	5.967	0.192	0.051
y	0.192	5.573	-0.031
z	0.051	-0.031	5.321

<r²> (average value of r²) Å²

<r²>	93.305
(<r²>)^1/2	9.659

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

using model chemistry: B3LYPultrafine/6-31+G**

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: B3LYPultrafine/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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