CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-656.952455
Energy at 298.15K	-656.964542
HF Energy	-656.952455
Nuclear repulsion energy	283.207292

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	2995	32.16
2	A'	3118	2963	24.32
3	A'	3079	2926	21.80
4	A'	3068	2915	33.74
5	A'	3060	2908	28.04
6	A'	3045	2894	9.95
7	A'	1538	1461	8.12
8	A'	1528	1452	0.42
9	A'	1517	1442	2.22
10	A'	1515	1440	0.21
11	A'	1511	1436	0.22
12	A'	1443	1372	4.64
13	A'	1431	1360	0.48
14	A'	1396	1326	19.75
15	A'	1338	1271	13.10
16	A'	1268	1205	5.98
17	A'	1151	1094	2.40
18	A'	1097	1042	0.28
19	A'	1081	1028	7.25
20	A'	1045	993	1.81
21	A'	925	879	1.45
22	A'	767	729	47.24
23	A'	454	432	3.40
24	A'	346	329	0.87
25	A'	264	251	2.06
26	A'	119	113	1.29
27	A"	3181	3023	16.29
28	A"	3144	2988	52.23
29	A"	3127	2972	20.72
30	A"	3103	2948	17.27
31	A"	3078	2925	2.46
32	A"	1529	1453	8.29
33	A"	1350	1283	0.83
34	A"	1343	1276	0.41
35	A"	1306	1241	0.31
36	A"	1239	1177	0.06
37	A"	1129	1073	1.04
38	A"	983	934	0.02
39	A"	852	810	1.48
40	A"	768	730	0.14
41	A"	743	706	5.70
42	A"	255	242	0.00
43	A"	159	151	0.47
44	A"	105	99	0.27
45	A"	74	71	1.36

Unscaled Zero Point Vibrational Energy (zpe) 33861.5 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 32178.6 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 PBE1PBE/6-31G*

A	B	C
0.50296	0.02635	0.02564

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.492	0.109	0.000
Cl2	-2.444	1.633	0.000
C3	0.000	0.376	0.000
C4	0.804	-0.923	0.000
C5	2.312	-0.687	0.000
C6	3.115	-1.981	0.000
H7	4.192	-1.784	0.000
H8	-1.800	-0.450	0.887
H9	-1.800	-0.450	-0.887
H10	0.258	0.977	-0.880
H11	0.258	0.977	0.880
H12	0.532	-1.526	0.879
H13	0.532	-1.526	-0.879
H14	2.582	-0.084	0.878
H15	2.582	-0.084	-0.878
H16	2.888	-2.588	0.884
H17	2.888	-2.588	-0.884

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7971	1.5155	2.5171	3.8859	5.0587	5.9908	1.0930	1.0930	2.1430	2.1430	2.7461	2.7461	4.1722	4.1722	5.2189	5.2189
Cl2	1.7971		2.7484	4.1331	5.2912	6.6304	7.4640	2.3535	2.3535	2.9166	2.9166	4.4280	4.4280	5.3836	5.3836	6.8576	6.8576
C3	1.5155	2.7484		1.5273	2.5441	3.9060	4.7156	2.1702	2.1702	1.0971	1.0971	2.1611	2.1611	2.7660	2.7660	4.2314	4.2314
C4	2.5171	4.1331	1.5273		1.5261	2.5416	3.4957	2.7919	2.7919	2.1642	2.1642	1.0999	1.0999	2.1534	2.1534	2.8101	2.8101
C5	3.8859	5.2912	2.5441	1.5261		1.5234	2.1770	4.2135	4.2135	2.7857	2.7857	2.1548	2.1548	1.0986	1.0986	2.1748	2.1748
C6	5.0587	6.6304	3.9060	2.5416	1.5234		1.0952	5.2243	5.2243	4.2057	4.2057	2.7659	2.7659	2.1572	2.1572	1.0965	1.0965
H7	5.9908	7.4640	4.7156	3.4957	2.1770	1.0952		6.2030	6.2030	4.8860	4.8860	3.7728	3.7728	2.5002	2.5002	1.7694	1.7694
H8	1.0930	2.3535	2.1702	2.7919	4.2135	5.2243	6.2030		1.7749	3.0659	2.5050	2.5688	3.1176	4.3981	4.7391	5.1528	5.4490
H9	1.0930	2.3535	2.1702	2.7919	4.2135	5.2243	6.2030	1.7749		2.5050	3.0659	3.1176	2.5688	4.7391	4.3981	5.4490	5.1528
H10	2.1430	2.9166	1.0971	2.1642	2.7857	4.2057	4.8860	3.0659	2.5050		1.7604	3.0716	2.5180	3.1013	2.5550	4.7687	4.4302
H11	2.1430	2.9166	1.0971	2.1642	2.7857	4.2057	4.8860	2.5050	3.0659	1.7604		2.5180	3.0716	2.5550	3.1013	4.4302	4.7687
H12	2.7461	4.4280	2.1611	1.0999	2.1548	2.7659	3.7728	2.5688	3.1176	3.0716	2.5180		1.7580	2.5064	3.0607	2.5841	3.1284
H13	2.7461	4.4280	2.1611	1.0999	2.1548	2.7659	3.7728	3.1176	2.5688	2.5180	3.0716	1.7580		3.0607	2.5064	3.1284	2.5841
H14	4.1722	5.3836	2.7660	2.1534	1.0986	2.1572	2.5002	4.3981	4.7391	3.1013	2.5550	2.5064	3.0607		1.7556	2.5228	3.0773
H15	4.1722	5.3836	2.7660	2.1534	1.0986	2.1572	2.5002	4.7391	4.3981	2.5550	3.1013	3.0607	2.5064	1.7556		3.0773	2.5228
H16	5.2189	6.8576	4.2314	2.8101	2.1748	1.0965	1.7694	5.1528	5.4490	4.7687	4.4302	2.5841	3.1284	2.5228	3.0773		1.7689
H17	5.2189	6.8576	4.2314	2.8101	2.1748	1.0965	1.7694	5.4490	5.1528	4.4302	4.7687	3.1284	2.5841	3.0773	2.5228	1.7689

picture of Pentane, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	111.629	C1	C3	H10	109.170
C1	C3	H11	109.170	Cl2	C1	C3	111.853
Cl2	C1	H8	106.488	Cl2	C1	H9	106.488
C3	C1	H8	111.581	C3	C1	H9	111.581
C3	C4	C5	112.858	C3	C4	H12	109.618
C3	C4	H13	109.618	C4	C3	H10	110.023
C4	C3	H11	110.023	C4	C5	C6	112.907
C4	C5	H14	109.170	C4	C5	H15	109.170
C5	C4	H12	109.209	C5	C4	H13	109.209
C5	C6	H7	111.431	C5	C6	H16	111.173
C5	C6	H17	111.173	C6	C5	H14	109.650
C6	C5	H15	109.650	H7	C6	H16	107.673
H7	C6	H17	107.673	H8	C1	H9	108.570
H10	C3	H11	106.695	H12	C4	H13	106.104
H14	C5	H15	106.064	H16	C6	H17	107.531

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.439
2	Cl	-0.077
3	C	-0.317
4	C	-0.321
5	C	-0.317
6	C	-0.521
7	H	0.176
8	H	0.218
9	H	0.218
10	H	0.187
11	H	0.187
12	H	0.165
13	H	0.165
14	H	0.168
15	H	0.168
16	H	0.171
17	H	0.171

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

	x	y	z	Total
	1.603	-1.831	0.000	2.433
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.144	4.247	0.000
y	4.247	-48.766	0.000
z	0.000	0.000	-45.305

Traceless
	x	y	z
x	-3.108	4.247	0.000
y	4.247	-1.042	0.000
z	0.000	0.000	4.150

Polar
3z²-r²	8.299
x²-y²	-1.378
xy	4.247
xz	0.000
yz	0.000

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

	x	y	z
x	10.827	-1.960	0.000
y	-1.960	9.727	0.000
z	0.000	0.000	7.821

<r²> (average value of r²) Å²

<r²>	402.926
(<r²>)^1/2	20.073

All results from a given calculation for C₅H₁₁Cl (Pentane, 1-chloro-)

using model chemistry: PBE1PBE/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H11Cl (Pentane, 1-chloro-)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₁₁Cl (Pentane, 1-chloro-)