CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-656.985254
Energy at 298.15K	-656.997343
Nuclear repulsion energy	283.186061

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	2995	33.53
2	A'	3115	2963	25.37
3	A'	3075	2925	23.04
4	A'	3066	2915	34.52
5	A'	3057	2907	28.61
6	A'	3042	2893	10.18
7	A'	1538	1463	7.69
8	A'	1529	1454	0.35
9	A'	1517	1443	2.19
10	A'	1515	1441	0.23
11	A'	1511	1437	0.17
12	A'	1444	1373	4.39
13	A'	1432	1362	0.38
14	A'	1396	1328	20.02
15	A'	1338	1273	13.11
16	A'	1269	1207	6.63
17	A'	1151	1095	2.32
18	A'	1096	1042	0.28
19	A'	1080	1027	7.26
20	A'	1044	993	1.71
21	A'	924	879	1.41
22	A'	765	727	47.77
23	A'	455	433	3.47
24	A'	347	330	0.88
25	A'	264	251	2.08
26	A'	120	114	1.29
27	A"	3178	3022	17.55
28	A"	3141	2987	54.21
29	A"	3123	2970	21.94
30	A"	3099	2947	17.66
31	A"	3074	2924	2.56
32	A"	1529	1454	8.09
33	A"	1351	1284	0.82
34	A"	1343	1278	0.43
35	A"	1306	1242	0.31
36	A"	1239	1178	0.07
37	A"	1129	1074	1.05
38	A"	984	936	0.02
39	A"	853	811	1.45
40	A"	769	731	0.14
41	A"	743	707	5.47
42	A"	256	243	0.00
43	A"	159	151	0.46
44	A"	104	99	0.25
45	A"	74	71	1.38

Unscaled Zero Point Vibrational Energy (zpe) 33845.6 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 32187.2 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 HSEh1PBE/6-31G*

A	B	C
0.50322	0.02634	0.02563

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.502	0.116	0.000
Cl2	-2.469	1.618	0.000
C3	0.000	0.385	0.000
C4	0.816	-0.920	0.000
C5	2.331	-0.674	0.000
C6	3.143	-1.977	0.000
H7	4.221	-1.783	0.000
H8	-1.790	-0.455	0.886
H9	-1.790	-0.455	-0.886
H10	0.252	0.978	-0.886
H11	0.252	0.978	0.886
H12	0.553	-1.514	0.884
H13	0.553	-1.514	-0.884
H14	2.593	-0.079	0.883
H15	2.593	-0.079	-0.883
H16	2.910	-2.576	0.886
H17	2.910	-2.576	-0.886

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7857	1.5262	2.5390	3.9137	5.0958	6.0305	1.0929	1.0929	2.1457	2.1457	2.7689	2.7689	4.1937	4.1937	5.2445	5.2445
Cl2	1.7857		2.7600	4.1507	5.3191	6.6653	7.5052	2.3543	2.3543	2.9322	2.9322	4.4415	4.4415	5.4113	5.4113	6.8783	6.8783
C3	1.5262	2.7600		1.5385	2.5600	3.9320	4.7453	2.1666	2.1666	1.0953	1.0953	2.1669	2.1669	2.7779	2.7779	4.2451	4.2451
C4	2.5390	4.1507	1.5385		1.5348	2.5568	3.5133	2.7909	2.7909	2.1688	2.1688	1.0976	1.0976	2.1550	2.1550	2.8136	2.8136
C5	3.9137	5.3191	2.5600	1.5348		1.5357	2.1917	4.2203	4.2203	2.7994	2.7994	2.1558	2.1558	1.0965	1.0965	2.1766	2.1766
C6	5.0958	6.6653	3.9320	2.5568	1.5357		1.0950	5.2382	5.2382	4.2285	4.2285	2.7760	2.7760	2.1646	2.1646	1.0947	1.0947
H7	6.0305	7.5052	4.7453	3.5133	2.1917	1.0950		6.2193	6.2193	4.9158	4.9158	3.7826	3.7826	2.5170	2.5170	1.7698	1.7698
H8	1.0929	2.3543	2.1666	2.7909	4.2203	5.2382	6.2193		1.7725	3.0596	2.4943	2.5713	3.1220	4.3985	4.7410	5.1564	5.4526
H9	1.0929	2.3543	2.1666	2.7909	4.2203	5.2382	6.2193	1.7725		2.4943	3.0596	3.1220	2.5713	4.7410	4.3985	5.4526	5.1564
H10	2.1457	2.9322	1.0953	2.1688	2.7994	4.2285	4.9158	3.0596	2.4943		1.7713	3.0718	2.5106	3.1185	2.5686	4.7789	4.4383
H11	2.1457	2.9322	1.0953	2.1688	2.7994	4.2285	4.9158	2.4943	3.0596	1.7713		2.5106	3.0718	2.5686	3.1185	4.4383	4.7789
H12	2.7689	4.4415	2.1669	1.0976	2.1558	2.7760	3.7826	2.5713	3.1220	3.0718	2.5106		1.7688	2.4939	3.0566	2.5851	3.1334
H13	2.7689	4.4415	2.1669	1.0976	2.1558	2.7760	3.7826	3.1220	2.5713	2.5106	3.0718	1.7688		3.0566	2.4939	3.1334	2.5851
H14	4.1937	5.4113	2.7779	2.1550	1.0965	2.1646	2.5170	4.3985	4.7410	3.1185	2.5686	2.4939	3.0566		1.7658	2.5169	3.0765
H15	4.1937	5.4113	2.7779	2.1550	1.0965	2.1646	2.5170	4.7410	4.3985	2.5686	3.1185	3.0566	2.4939	1.7658		3.0765	2.5169
H16	5.2445	6.8783	4.2451	2.8136	2.1766	1.0947	1.7698	5.1564	5.4526	4.7789	4.4383	2.5851	3.1334	2.5169	3.0765		1.7727
H17	5.2445	6.8783	4.2451	2.8136	2.1766	1.0947	1.7698	5.4526	5.1564	4.4383	4.7789	3.1334	2.5851	3.0765	2.5169	1.7727

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	111.880	C1	C3	H10	108.755
C1	C3	H11	108.755	Cl2	C1	C3	112.655
Cl2	C1	H8	107.285	Cl2	C1	H9	107.285
C3	C1	H8	110.539	C3	C1	H9	110.539
C3	C4	C5	112.814	C3	C4	H12	109.432
C3	C4	H13	109.432	C4	C3	H10	109.719
C4	C3	H11	109.719	C4	C5	C6	112.757
C4	C5	H14	108.823	C4	C5	H15	108.823
C5	C4	H12	108.823	C5	C4	H13	108.823
C5	C6	H7	111.753	C5	C6	H16	110.563
C5	C6	H17	110.563	C6	C5	H14	109.514
C6	C5	H15	109.514	H7	C6	H16	107.850
H7	C6	H17	107.850	H8	C1	H9	108.362
H10	C3	H11	107.921	H12	C4	H13	107.367
H14	C5	H15	107.255	H16	C6	H17	108.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.433
2	Cl	-0.078
3	C	-0.311
4	C	-0.314
5	C	-0.311
6	C	-0.515
7	H	0.173
8	H	0.215
9	H	0.215
10	H	0.184
11	H	0.184
12	H	0.162
13	H	0.162
14	H	0.165
15	H	0.165
16	H	0.169
17	H	0.169

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

	x	y	z	Total
	1.606	-1.825	0.000	2.431
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.156	4.228	0.000
y	4.228	-48.756	0.000
z	0.000	0.000	-45.327

Traceless
	x	y	z
x	-3.114	4.228	0.000
y	4.228	-1.015	0.000
z	0.000	0.000	4.129

Polar
3z²-r²	8.258
x²-y²	-1.399
xy	4.228
xz	0.000
yz	0.000

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

	x	y	z
x	10.856	-1.964	0.000
y	-1.964	9.734	0.000
z	0.000	0.000	7.831

<r²> (average value of r²) Å²

<r²>	403.012
(<r²>)^1/2	20.075

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G*

States and conformations

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