CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-657.367636
Energy at 298.15K	-657.379632
Nuclear repulsion energy	281.428354

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'	3114	2983	40.13
2	A'	3097	2967	26.05
3	A'	3053	2925	25.27
4	A'	3043	2915	35.91
5	A'	3030	2903	31.45
6	A'	3017	2890	9.90
7	A'	1543	1478	4.71
8	A'	1533	1468	0.04
9	A'	1521	1457	1.56
10	A'	1518	1454	0.69
11	A'	1515	1451	0.07
12	A'	1442	1382	1.76
13	A'	1422	1362	0.05
14	A'	1393	1334	21.24
15	A'	1338	1282	13.04
16	A'	1270	1217	13.17
17	A'	1139	1091	2.01
18	A'	1068	1024	0.45
19	A'	1054	1010	7.00
20	A'	1019	976	0.63
21	A'	911	873	1.36
22	A'	729	698	51.34
23	A'	449	430	4.23
24	A'	342	328	1.00
25	A'	259	248	2.34
26	A'	116	111	1.29
27	A"	3156	3023	20.23
28	A"	3108	2977	68.55
29	A"	3094	2964	20.73
30	A"	3066	2937	20.66
31	A"	3043	2915	2.21
32	A"	1530	1466	6.30
33	A"	1349	1293	0.71
34	A"	1341	1284	0.38
35	A"	1305	1250	0.25
36	A"	1239	1187	0.08
37	A"	1122	1075	0.89
38	A"	982	941	0.01
39	A"	852	816	1.16
40	A"	770	737	0.10
41	A"	744	713	4.30
42	A"	249	239	0.00
43	A"	151	145	0.50
44	A"	104	99	0.24
45	A"	66	64	1.37

Unscaled Zero Point Vibrational Energy (zpe) 33601.8 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 32190.5 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
0.49953	0.02595	0.02525

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	-1.498	0.102	0.000
Cl2	-2.468	1.643	0.000
C3	0.000	0.374	0.000
C4	0.813	-0.930	0.000
C5	2.329	-0.689	0.000
C6	3.143	-1.986	0.000
H7	4.219	-1.781	0.000
H8	-1.810	-0.453	0.888
H9	-1.810	-0.453	-0.888
H10	0.257	0.976	-0.880
H11	0.257	0.976	0.880
H12	0.543	-1.533	0.879
H13	0.543	-1.533	-0.879
H14	2.598	-0.085	0.878
H15	2.598	-0.085	-0.878
H16	2.920	-2.595	0.885
H17	2.920	-2.595	-0.885

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8211	1.5225	2.5310	3.9077	5.0891	6.0194	1.0925	1.0925	2.1494	2.1494	2.7585	2.7585	4.1937	4.1937	5.2510	5.2510
Cl2	1.8211		2.7753	4.1697	5.3337	6.6825	7.5130	2.3693	2.3693	2.9408	2.9408	4.4635	4.4635	5.4248	5.4248	6.9118	6.9118
C3	1.5225	2.7753		1.5366	2.5598	3.9304	4.7377	2.1790	2.1790	1.0971	1.0971	2.1686	2.1686	2.7810	2.7810	4.2570	4.2570
C4	2.5310	4.1697	1.5366		1.5347	2.5581	3.5109	2.8103	2.8103	2.1715	2.1715	1.1000	1.1000	2.1612	2.1612	2.8273	2.8273
C5	3.9077	5.3337	2.5598	1.5347		1.5317	2.1833	4.2397	4.2397	2.7995	2.7995	2.1624	2.1624	1.0990	1.0990	2.1831	2.1831
C6	5.0891	6.6825	3.9304	2.5581	1.5317		1.0958	5.2605	5.2605	4.2279	4.2279	2.7822	2.7822	2.1634	2.1634	1.0969	1.0969
H7	6.0194	7.5130	4.7377	3.5109	2.1833	1.0958		6.2375	6.2375	4.9064	4.9064	3.7885	3.7885	2.5046	2.5046	1.7703	1.7703
H8	1.0925	2.3693	2.1790	2.8103	4.2397	5.2605	6.2375		1.7763	3.0728	2.5128	2.5887	3.1346	4.4236	4.7633	5.1924	5.4868
H9	1.0925	2.3693	2.1790	2.8103	4.2397	5.2605	6.2375	1.7763		2.5128	3.0728	3.1346	2.5887	4.7633	4.4236	5.4868	5.1924
H10	2.1494	2.9408	1.0971	2.1715	2.7995	4.2279	4.9064	3.0728	2.5128		1.7610	3.0775	2.5246	3.1145	2.5704	4.7912	4.4541
H11	2.1494	2.9408	1.0971	2.1715	2.7995	4.2279	4.9064	2.5128	3.0728	1.7610		2.5246	3.0775	2.5704	3.1145	4.4541	4.7912
H12	2.7585	4.4635	2.1686	1.1000	2.1624	2.7822	3.7885	2.5887	3.1346	3.0775	2.5246		1.7588	2.5140	3.0675	2.6038	3.1452
H13	2.7585	4.4635	2.1686	1.1000	2.1624	2.7822	3.7885	3.1346	2.5887	2.5246	3.0775	1.7588		3.0675	2.5140	3.1452	2.6038
H14	4.1937	5.4248	2.7810	2.1612	1.0990	2.1634	2.5046	4.4236	4.7633	3.1145	2.5704	2.5140	3.0675		1.7565	2.5297	3.0836
H15	4.1937	5.4248	2.7810	2.1612	1.0990	2.1634	2.5046	4.7633	4.4236	2.5704	3.1145	3.0675	2.5140	1.7565		3.0836	2.5297
H16	5.2510	6.9118	4.2570	2.8273	2.1831	1.0969	1.7703	5.1924	5.4868	4.7912	4.4541	2.6038	3.1452	2.5297	3.0836		1.7699
H17	5.2510	6.9118	4.2570	2.8273	2.1831	1.0969	1.7703	5.4868	5.1924	4.4541	4.7912	3.1452	2.6038	3.0836	2.5297	1.7699

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	111.660	C1	C3	H10	109.194
C1	C3	H11	109.194	Cl2	C1	C3	111.894
Cl2	C1	H8	106.105	Cl2	C1	H9	106.105
C3	C1	H8	111.819	C3	C1	H9	111.819
C3	C4	C5	112.916	C3	C4	H12	109.563
C3	C4	H13	109.563	C4	C3	H10	109.958
C4	C3	H11	109.958	C4	C5	C6	113.068
C4	C5	H14	109.172	C4	C5	H15	109.172
C5	C4	H12	109.209	C5	C4	H13	109.209
C5	C6	H7	111.310	C5	C6	H16	111.218
C5	C6	H17	111.218	C6	C5	H14	109.543
C6	C5	H15	109.543	H7	C6	H16	107.677
H7	C6	H17	107.677	H8	C1	H9	108.767
H10	C3	H11	106.748	H12	C4	H13	106.155
H14	C5	H15	106.104	H16	C6	H17	107.555

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.364
2	Cl	-0.101
3	C	-0.249
4	C	-0.256
5	C	-0.248
6	C	-0.443
7	H	0.146
8	H	0.189
9	H	0.189
10	H	0.155
11	H	0.155
12	H	0.133
13	H	0.133
14	H	0.136
15	H	0.136
16	H	0.143
17	H	0.143

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

	x	y	z	Total
	1.639	-1.862	0.000	2.480
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.494	4.361	0.000
y	4.361	-49.042	0.000
z	0.000	0.000	-45.530

Traceless
	x	y	z
x	-3.208	4.361	0.000
y	4.361	-1.030	0.000
z	0.000	0.000	4.239

Polar
3z²-r²	8.477
x²-y²	-1.452
xy	4.361
xz	0.000
yz	0.000

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

	x	y	z
x	10.983	-2.057	0.000
y	-2.057	9.803	0.000
z	0.000	0.000	7.837

<r²> (average value of r²) Å²

<r²>	408.579
(<r²>)^1/2	20.213

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

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

States and conformations

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