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/6-31G**

	hartrees
Energy at 0K	-218.380272
Energy at 298.15K	-218.388105
HF Energy	-218.380272
Nuclear repulsion energy	127.692445

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3000	29.48
2	A'	3050	2930	42.07
3	A'	3042	2923	17.33
4	A'	3022	2904	34.02
5	A'	1539	1479	2.06
6	A'	1522	1463	3.66
7	A'	1509	1449	0.45
8	A'	1449	1393	17.92
9	A'	1429	1373	0.56
10	A'	1342	1290	2.75
11	A'	1143	1098	3.55
12	A'	1082	1039	92.39
13	A'	1042	1001	6.05
14	A'	903	868	8.43
15	A'	450	432	5.68
16	A'	267	257	2.91
17	A"	3113	2991	74.50
18	A"	3089	2968	10.97
19	A"	3061	2941	22.33
20	A"	1516	1457	6.26
21	A"	1324	1272	0.14
22	A"	1277	1227	0.31
23	A"	1203	1156	1.29
24	A"	901	866	1.88
25	A"	772	742	1.83
26	A"	234	225	0.00
27	A"	134	129	2.64

Unscaled Zero Point Vibrational Energy (zpe) 21268.3 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 20434.6 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/6-31G**

A	B	C
0.90808	0.12397	0.11620

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.791	0.000
C2	0.000	0.723	0.000
C3	-1.459	1.189	0.000
F4	1.465	-1.160	0.000
H5	-0.353	-1.226	0.890
H6	-0.353	-1.226	-0.890
H7	0.525	1.114	-0.880
H8	0.525	1.114	0.880
H9	-1.521	2.281	0.000
H10	-1.995	0.828	-0.884
H11	-1.995	0.828	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5194	2.5344	1.3923	1.0983	1.0983	2.1366	2.1366	3.4841	2.8087	2.8087
C2	1.5194		1.5316	2.3863	2.1712	2.1712	1.0963	1.0963	2.1769	2.1851	2.1851
C3	2.5344	1.5316		3.7510	2.8009	2.8009	2.1713	2.1713	1.0936	1.0958	1.0958
F4	1.3923	2.3863	3.7510		2.0252	2.0252	2.6135	2.6135	4.5561	4.0877	4.0877
H5	1.0983	2.1712	2.8009	2.0252		1.7790	3.0617	2.4988	3.8014	3.1716	2.6292
H6	1.0983	2.1712	2.8009	2.0252	1.7790		2.4988	3.0617	3.8014	2.6292	3.1716
H7	2.1366	1.0963	2.1713	2.6135	3.0617	2.4988		1.7596	2.5139	2.5363	3.0895
H8	2.1366	1.0963	2.1713	2.6135	2.4988	3.0617	1.7596		2.5139	3.0895	2.5363
H9	3.4841	2.1769	1.0936	4.5561	3.8014	3.8014	2.5139	2.5139		1.7664	1.7664
H10	2.8087	2.1851	1.0958	4.0877	3.1716	2.6292	2.5363	3.0895	1.7664		1.7688
H11	2.8087	2.1851	1.0958	4.0877	2.6292	3.1716	3.0895	2.5363	1.7664	1.7688

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	112.336	C1	C2	H7	108.454
C1	C2	H8	108.454	C2	C1	F4	110.001
C2	C1	H5	111.055	C2	C1	H6	111.055
C2	C3	H9	110.941	C2	C3	H10	111.469
C2	C3	H11	111.469	C3	C2	H7	110.336
C3	C2	H8	110.336	F4	C1	H5	108.229
F4	C1	H6	108.229	H5	C1	H6	108.175
H7	C2	H8	106.739	H9	C3	H10	107.569
H9	C3	H11	107.569	H10	C3	H11	107.629

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.148
2	C	-0.214
3	C	-0.332
4	F	-0.326
5	H	0.087
6	H	0.087
7	H	0.111
8	H	0.111
9	H	0.114
10	H	0.108
11	H	0.108

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

	x	y	z	Total
	-1.607	0.734	0.000	1.767
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.670	1.982	0.000
y	1.982	-25.598	0.000
z	0.000	0.000	-24.516

Traceless
	x	y	z
x	-2.613	1.982	0.000
y	1.982	0.495	0.000
z	0.000	0.000	2.118

Polar
3z²-r²	4.236
x²-y²	-2.072
xy	1.982
xz	0.000
yz	0.000

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

	x	y	z
x	5.178	-0.252	0.000
y	-0.252	5.177	0.000
z	0.000	0.000	4.790

<r²> (average value of r²) Å²

<r²>	103.700
(<r²>)^1/2	10.183

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-218.380853
Energy at 298.15K
HF Energy	-218.380853
Nuclear repulsion energy	130.195515

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3012	24.80
2	A	3116	2994	45.77
3	A	3083	2962	51.57
4	A	3071	2951	30.01
5	A	3047	2927	21.11
6	A	3038	2919	21.01
7	A	3027	2908	39.83
8	A	1531	1471	0.43
9	A	1525	1465	6.76
10	A	1510	1451	5.95
11	A	1492	1433	1.55
12	A	1443	1387	15.03
13	A	1422	1366	5.19
14	A	1390	1335	1.21
15	A	1310	1258	0.87
16	A	1279	1228	0.89
17	A	1187	1140	1.51
18	A	1131	1086	15.55
19	A	1091	1048	42.71
20	A	991	952	37.58
21	A	927	891	3.45
22	A	877	843	3.52
23	A	776	745	0.50
24	A	482	463	3.22
25	A	317	305	1.16
26	A	223	215	1.83
27	A	148	142	2.27

Unscaled Zero Point Vibrational Energy (zpe) 21282.7 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 20448.5 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/6-31G**

A	B	C
0.47763	0.17136	0.14347

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.805	0.517	0.291
C2	-0.596	0.665	-0.278
C3	-1.523	-0.486	0.119
F4	1.382	-0.667	-0.169
H5	1.451	1.350	-0.014
H6	0.784	0.476	1.388
H7	-0.522	0.729	-1.370
H8	-1.002	1.625	0.067
H9	-2.512	-0.375	-0.336
H10	-1.102	-1.442	-0.206
H11	-1.656	-0.531	1.206

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5192	2.5411	1.3958	1.0970	1.0983	2.1370	2.1318	3.4916	2.7792	2.8274
C2	1.5192		1.5307	2.3872	2.1740	2.1717	1.0968	1.0980	2.1810	2.1681	2.1811
C3	2.5411	1.5307		2.9249	3.4975	2.8037	2.1673	2.1753	1.0940	1.0932	1.0960
F4	1.3958	2.3872	2.9249		2.0246	2.0229	2.6492	3.3161	3.9083	2.6026	3.3377
H5	1.0970	2.1740	3.4975	2.0246		1.7820	2.4730	2.4697	4.3337	3.7881	3.8315
H6	1.0983	2.1717	2.8037	2.0229	1.7820		3.0628	2.5017	3.8158	3.1273	2.6464
H7	2.1370	1.0968	2.1673	2.6492	2.4730	3.0628		1.7600	2.4999	2.5309	3.0841
H8	2.1318	1.0980	2.1753	3.3161	2.4697	2.5017	1.7600		2.5379	3.0805	2.5248
H9	3.4916	2.1810	1.0940	3.9083	4.3337	3.8158	2.4999	2.5379		1.7721	1.7699
H10	2.7792	2.1681	1.0932	2.6026	3.7881	3.1273	2.5309	3.0805	1.7721		1.7689
H11	2.8274	2.1811	1.0960	3.3377	3.8315	2.6464	3.0841	2.5248	1.7699	1.7689

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	112.849	C1	C2	H7	108.470
C1	C2	H8	108.004	C2	C1	F4	109.881
C2	C1	H5	111.374	C2	C1	H6	111.112
C2	C3	H9	111.309	C2	C3	H10	110.324
C2	C3	H11	111.189	C3	C2	H7	110.054
C3	C2	H8	110.607	F4	C1	H5	108.018
F4	C1	H6	107.807	H5	C1	H6	108.528
H7	C2	H8	106.632	H9	C3	H10	108.237
H9	C3	H11	107.842	H10	C3	H11	107.806

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.142
2	C	-0.211
3	C	-0.319
4	F	-0.325
5	H	0.089
6	H	0.087
7	H	0.111
8	H	0.095
9	H	0.104
10	H	0.124
11	H	0.102

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

	x	y	z	Total
	-0.862	1.332	0.412	1.640
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.502	1.600	0.586
y	1.600	-25.136	0.036
z	0.586	0.036	-24.606

Traceless
	x	y	z
x	-1.631	1.600	0.586
y	1.600	0.418	0.036
z	0.586	0.036	1.213

Polar
3z²-r²	2.425
x²-y²	-1.366
xy	1.600
xz	0.586
yz	0.036

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

	x	y	z
x	5.338	0.230	0.037
y	0.230	4.972	-0.021
z	0.037	-0.021	4.844

<r²> (average value of r²) Å²

<r²>	91.409
(<r²>)^1/2	9.561

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

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

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/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

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