CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-657.291890
Energy at 298.15K	-657.303917
Nuclear repulsion energy	283.404032

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3004	32.32
2	A'	3107	2967	24.98
3	A'	3073	2934	20.89
4	A'	3060	2922	36.99
5	A'	3055	2917	27.52
6	A'	3040	2902	10.19
7	A'	1518	1449	6.36
8	A'	1509	1440	0.26
9	A'	1498	1430	1.93
10	A'	1496	1428	0.12
11	A'	1492	1425	0.19
12	A'	1423	1359	3.28
13	A'	1412	1349	0.49
14	A'	1375	1313	19.73
15	A'	1316	1257	11.96
16	A'	1248	1192	8.01
17	A'	1139	1087	1.69
18	A'	1086	1037	0.26
19	A'	1071	1022	7.18
20	A'	1034	988	1.64
21	A'	915	873	1.31
22	A'	755	721	47.86
23	A'	445	425	3.37
24	A'	338	323	0.85
25	A'	259	247	2.12
26	A'	116	111	1.29
27	A"	3172	3029	17.26
28	A"	3139	2997	52.01
29	A"	3122	2981	20.82
30	A"	3099	2959	18.43
31	A"	3075	2936	2.54
32	A"	1508	1440	7.22
33	A"	1332	1272	0.69
34	A"	1324	1264	0.54
35	A"	1288	1230	0.27
36	A"	1223	1168	0.06
37	A"	1112	1062	0.97
38	A"	970	926	0.02
39	A"	841	803	1.38
40	A"	760	725	0.17
41	A"	736	703	5.17
42	A"	251	239	0.00
43	A"	156	149	0.46
44	A"	103	98	0.34
45	A"	73	70	1.24

Unscaled Zero Point Vibrational Energy (zpe) 33603.3 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 32084.4 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 B1B95/6-31G**

A	B	C
0.50420	0.02637	0.02565

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.491	0.109	0.000
Cl2	-2.441	1.637	0.000
C3	0.000	0.373	0.000
C4	0.803	-0.925	0.000
C5	2.309	-0.690	0.000
C6	3.112	-1.983	0.000
H7	4.186	-1.788	0.000
H8	-1.801	-0.446	0.886
H9	-1.801	-0.446	-0.886
H10	0.259	0.974	-0.878
H11	0.259	0.974	0.878
H12	0.531	-1.526	0.877
H13	0.531	-1.526	-0.877
H14	2.579	-0.088	0.875
H15	2.579	-0.088	-0.875
H16	2.885	-2.589	0.882
H17	2.885	-2.589	-0.882

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7988	1.5138	2.5158	3.8833	5.0559	5.9857	1.0907	1.0907	2.1395	2.1395	2.7439	2.7439	4.1677	4.1677	5.2159	5.2159
Cl2	1.7988		2.7484	4.1329	5.2894	6.6284	7.4597	2.3523	2.3523	2.9148	2.9148	4.4274	4.4274	5.3797	5.3797	6.8555	6.8555
C3	1.5138	2.7484		1.5261	2.5424	3.9034	4.7113	2.1680	2.1680	1.0946	1.0946	2.1581	2.1581	2.7626	2.7626	4.2280	4.2280
C4	2.5158	4.1329	1.5261		1.5249	2.5401	3.4920	2.7917	2.7917	2.1613	2.1613	1.0973	1.0973	2.1500	2.1500	2.8078	2.8078
C5	3.8833	5.2894	2.5424	1.5249		1.5221	2.1745	4.2120	4.2120	2.7830	2.7830	2.1521	2.1521	1.0961	1.0961	2.1717	2.1717
C6	5.0559	6.6284	3.9034	2.5401	1.5221		1.0924	5.2233	5.2233	4.2020	4.2020	2.7639	2.7639	2.1547	2.1547	1.0938	1.0938
H7	5.9857	7.4597	4.7113	3.4920	2.1745	1.0924		6.1996	6.1996	4.8812	4.8812	3.7685	3.7685	2.4977	2.4977	1.7648	1.7648
H8	1.0907	2.3523	2.1680	2.7917	4.2120	5.2233	6.1996		1.7712	3.0609	2.5019	2.5697	3.1158	4.3951	4.7348	5.1526	5.4474
H9	1.0907	2.3523	2.1680	2.7917	4.2120	5.2233	6.1996	1.7712		2.5019	3.0609	3.1158	2.5697	4.7348	4.3951	5.4474	5.1526
H10	2.1395	2.9148	1.0946	2.1613	2.7830	4.2020	4.8812	3.0609	2.5019		1.7558	3.0662	2.5147	3.0963	2.5521	4.7634	4.4263
H11	2.1395	2.9148	1.0946	2.1613	2.7830	4.2020	4.8812	2.5019	3.0609	1.7558		2.5147	3.0662	2.5521	3.0963	4.4263	4.7634
H12	2.7439	4.4274	2.1581	1.0973	2.1521	2.7639	3.7685	2.5697	3.1158	3.0662	2.5147		1.7532	2.5030	3.0552	2.5831	3.1249
H13	2.7439	4.4274	2.1581	1.0973	2.1521	2.7639	3.7685	3.1158	2.5697	2.5147	3.0662	1.7532		3.0552	2.5030	3.1249	2.5831
H14	4.1677	5.3797	2.7626	2.1500	1.0961	2.1547	2.4977	4.3951	4.7348	3.0963	2.5521	2.5030	3.0552		1.7507	2.5199	3.0721
H15	4.1677	5.3797	2.7626	2.1500	1.0961	2.1547	2.4977	4.7348	4.3951	2.5521	3.0963	3.0552	2.5030	1.7507		3.0721	2.5199
H16	5.2159	6.8555	4.2280	2.8078	2.1717	1.0938	1.7648	5.1526	5.4474	4.7634	4.4263	2.5831	3.1249	2.5199	3.0721		1.7640
H17	5.2159	6.8555	4.2280	2.8078	2.1717	1.0938	1.7648	5.4474	5.1526	4.4263	4.7634	3.1249	2.5831	3.0721	2.5199	1.7640

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	111.699	C1	C3	H10	109.159
C1	C3	H11	109.159	Cl2	C1	C3	111.841
Cl2	C1	H8	106.405	Cl2	C1	H9	106.405
C3	C1	H8	111.662	C3	C1	H9	111.662
C3	C4	C5	112.880	C3	C4	H12	109.614
C3	C4	H13	109.614	C4	C3	H10	110.021
C4	C3	H11	110.021	C4	C5	C6	112.952
C4	C5	H14	109.136	C4	C5	H15	109.136
C5	C4	H12	109.230	C5	C4	H13	109.230
C5	C6	H7	111.493	C5	C6	H16	111.181
C5	C6	H17	111.181	C6	C5	H14	109.692
C6	C5	H15	109.692	H7	C6	H16	107.654
H7	C6	H17	107.654	H8	C1	H9	108.572
H10	C3	H11	106.645	H12	C4	H13	106.040
H14	C5	H15	105.993	H16	C6	H17	107.486

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.340
2	Cl	-0.084
3	C	-0.215
4	C	-0.219
5	C	-0.222
6	C	-0.364
7	H	0.122
8	H	0.170
9	H	0.170
10	H	0.137
11	H	0.137
12	H	0.115
13	H	0.115
14	H	0.118
15	H	0.118
16	H	0.120
17	H	0.120

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

	x	y	z	Total
	1.595	-1.824	0.000	2.423
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.867	4.159	0.000
y	4.159	-48.573	0.000
z	0.000	0.000	-45.243

Traceless
	x	y	z
x	-2.959	4.159	0.000
y	4.159	-1.018	0.000
z	0.000	0.000	3.977

Polar
3z²-r²	7.955
x²-y²	-1.294
xy	4.159
xz	0.000
yz	0.000

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

	x	y	z
x	11.043	-2.019	0.000
y	-2.019	9.886	0.000
z	0.000	0.000	7.917

<r²> (average value of r²) Å²

<r²>	402.493
(<r²>)^1/2	20.062

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

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

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