CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-657.129849
Energy at 298.15K	-657.141928
HF Energy	-656.781428
Nuclear repulsion energy	283.129238

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	2994	35.80
2	A'	3101	2975	24.23
3	A'	3059	2935	23.56
4	A'	3048	2924	36.43
5	A'	3041	2918	25.94
6	A'	3026	2903	9.84
7	A'	1526	1464	8.53
8	A'	1516	1455	0.21
9	A'	1505	1444	1.54
10	A'	1501	1440	0.40
11	A'	1498	1437	0.11
12	A'	1427	1369	2.69
13	A'	1409	1352	0.07
14	A'	1381	1325	13.70
15	A'	1326	1272	11.56
16	A'	1262	1210	9.29
17	A'	1141	1095	1.33
18	A'	1076	1032	0.28
19	A'	1062	1019	6.78
20	A'	1024	982	0.40
21	A'	913	876	1.13
22	A'	741	711	44.50
23	A'	451	433	3.30
24	A'	344	330	0.72
25	A'	260	249	1.77
26	A'	118	113	1.20
27	A"	3160	3032	14.59
28	A"	3116	2989	60.56
29	A"	3102	2976	18.66
30	A"	3077	2952	14.64
31	A"	3053	2929	2.41
32	A"	1515	1454	7.01
33	A"	1344	1290	0.54
34	A"	1336	1282	0.30
35	A"	1299	1246	0.12
36	A"	1234	1184	0.11
37	A"	1114	1069	0.64
38	A"	978	939	0.02
39	A"	850	815	0.74
40	A"	767	736	0.07
41	A"	742	712	3.78
42	A"	248	238	0.00
43	A"	154	148	0.43
44	A"	101	97	0.21
45	A"	71	68	1.32

Unscaled Zero Point Vibrational Energy (zpe) 33568.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 32205.7 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-pVTZ

A	B	C
0.50393	0.02628	0.02557

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.489	0.102	0.000
Cl2	-2.441	1.640	0.000
C3	0.000	0.373	0.000
C4	0.803	-0.927	0.000
C5	2.310	-0.688	0.000
C6	3.113	-1.984	0.000
H7	4.184	-1.786	0.000
H8	-1.803	-0.444	0.885
H9	-1.803	-0.444	-0.885
H10	0.256	0.969	-0.876
H11	0.256	0.969	0.876
H12	0.533	-1.524	0.875
H13	0.533	-1.524	-0.875
H14	2.578	-0.090	0.874
H15	2.578	-0.090	-0.874
H16	2.886	-2.586	0.880
H17	2.886	-2.586	-0.880

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8092	1.5136	2.5125	3.8804	5.0528	5.9791	1.0859	1.0859	2.1370	2.1370	2.7390	2.7390	4.1643	4.1643	5.2095	5.2095
Cl2	1.8092		2.7510	4.1372	5.2913	6.6322	7.4590	2.3524	2.3524	2.9147	2.9147	4.4307	4.4307	5.3807	5.3807	6.8566	6.8566
C3	1.5136	2.7510		1.5275	2.5418	3.9043	4.7080	2.1678	2.1678	1.0908	1.0908	2.1562	2.1562	2.7610	2.7610	4.2254	4.2254
C4	2.5125	4.1372	1.5275		1.5258	2.5404	3.4885	2.7941	2.7941	2.1594	2.1594	1.0936	1.0936	2.1480	2.1480	2.8044	2.8044
C5	3.8804	5.2913	2.5418	1.5258		1.5244	2.1720	4.2140	4.2140	2.7809	2.7809	2.1499	2.1499	1.0923	1.0923	2.1697	2.1697
C6	5.0528	6.6322	3.9043	2.5404	1.5244		1.0891	5.2269	5.2269	4.2013	4.2013	2.7626	2.7626	2.1531	2.1531	1.0903	1.0903
H7	5.9791	7.4590	4.7080	3.4885	2.1720	1.0891		6.1990	6.1990	4.8774	4.8774	3.7632	3.7632	2.4939	2.4939	1.7607	1.7607
H8	1.0859	2.3524	2.1678	2.7941	4.2140	5.2269	6.1990		1.7701	3.0559	2.4972	2.5741	3.1185	4.3948	4.7338	5.1547	5.4486
H9	1.0859	2.3524	2.1678	2.7941	4.2140	5.2269	6.1990	1.7701		2.4972	3.0559	3.1185	2.5741	4.7338	4.3948	5.4486	5.1547
H10	2.1370	2.9147	1.0908	2.1594	2.7809	4.2013	4.8774	3.0559	2.4972		1.7528	3.0602	2.5091	3.0947	2.5520	4.7581	4.4220
H11	2.1370	2.9147	1.0908	2.1594	2.7809	4.2013	4.8774	2.4972	3.0559	1.7528		2.5091	3.0602	2.5520	3.0947	4.4220	4.7581
H12	2.7390	4.4307	2.1562	1.0936	2.1499	2.7626	3.7632	2.5741	3.1185	3.0602	2.5091		1.7509	2.4972	3.0491	2.5807	3.1212
H13	2.7390	4.4307	2.1562	1.0936	2.1499	2.7626	3.7632	3.1185	2.5741	2.5091	3.0602	1.7509		3.0491	2.4972	3.1212	2.5807
H14	4.1643	5.3807	2.7610	2.1480	1.0923	2.1531	2.4939	4.3948	4.7338	3.0947	2.5520	2.4972	3.0491		1.7482	2.5145	3.0660
H15	4.1643	5.3807	2.7610	2.1480	1.0923	2.1531	2.4939	4.7338	4.3948	2.5520	3.0947	3.0491	2.4972	1.7482		3.0660	2.5145
H16	5.2095	6.8566	4.2254	2.8044	2.1697	1.0903	1.7607	5.1547	5.4486	4.7581	4.4220	2.5807	3.1212	2.5145	3.0660		1.7602
H17	5.2095	6.8566	4.2254	2.8044	2.1697	1.0903	1.7607	5.4486	5.1547	4.4220	4.7581	3.1212	2.5807	3.0660	2.5145	1.7602

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	111.413	C1	C3	H10	109.200
C1	C3	H11	109.200	Cl2	C1	C3	111.461
Cl2	C1	H8	105.970	Cl2	C1	H9	105.970
C3	C1	H8	111.960	C3	C1	H9	111.960
C3	C4	C5	112.707	C3	C4	H12	109.583
C3	C4	H13	109.583	C4	C3	H10	109.999
C4	C3	H11	109.999	C4	C5	C6	112.785
C4	C5	H14	109.136	C4	C5	H15	109.136
C5	C4	H12	109.205	C5	C4	H13	109.205
C5	C6	H7	111.329	C5	C6	H16	111.072
C5	C6	H17	111.072	C6	C5	H14	109.636
C6	C5	H15	109.636	H7	C6	H16	107.777
H7	C6	H17	107.777	H8	C1	H9	109.174
H10	C3	H11	106.919	H12	C4	H13	106.358
H14	C5	H15	106.302	H16	C6	H17	107.647

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.099
2	Cl	-0.210
3	C	-0.164
4	C	-0.178
5	C	-0.163
6	C	-0.308
7	H	0.105
8	H	0.125
9	H	0.125
10	H	0.107
11	H	0.107
12	H	0.090
13	H	0.090
14	H	0.093
15	H	0.093
16	H	0.093
17	H	0.093

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	12.601	-2.196	0.000
y	-2.196	11.257	0.000
z	0.000	0.000	8.872

<r²> (average value of r²) Å²

<r²>	404.255
(<r²>)^1/2	20.106

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

using model chemistry: B2PLYP/cc-pVTZ

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: B2PLYP/cc-pVTZ

States and conformations

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