CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-657.229964
Energy at 298.15K	-657.241816
Nuclear repulsion energy	278.732785

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3024	3008	44.35
2	A'	3012	2996	26.61
3	A'	2967	2951	28.81
4	A'	2956	2941	46.23
5	A'	2945	2929	38.75
6	A'	2932	2917	11.38
7	A'	1479	1471	7.16
8	A'	1470	1462	0.38
9	A'	1459	1451	1.48
10	A'	1457	1449	0.66
11	A'	1452	1445	0.19
12	A'	1384	1377	1.97
13	A'	1354	1347	0.14
14	A'	1335	1328	21.13
15	A'	1285	1279	13.20
16	A'	1224	1217	15.48
17	A'	1092	1086	1.94
18	A'	1020	1015	1.03
19	A'	1006	1001	9.17
20	A'	971	966	0.11
21	A'	873	869	1.45
22	A'	677	673	54.78
23	A'	435	432	5.62
24	A'	331	329	0.90
25	A'	249	248	2.55
26	A'	116	116	1.47
27	A"	3071	3055	17.32
28	A"	3019	3003	74.91
29	A"	3007	2991	20.99
30	A"	2979	2963	22.19
31	A"	2956	2941	2.16
32	A"	1470	1462	8.36
33	A"	1298	1291	0.60
34	A"	1292	1285	0.74
35	A"	1253	1247	0.22
36	A"	1189	1183	0.21
37	A"	1075	1069	1.09
38	A"	949	944	0.00
39	A"	826	822	1.03
40	A"	747	743	0.10
41	A"	723	719	3.44
42	A"	244	243	0.00
43	A"	152	151	0.40
44	A"	101	100	0.32
45	A"	73	72	1.35

Unscaled Zero Point Vibrational Energy (zpe) 32463.5 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 32291.5 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 BLYP/6-31+G**

A	B	C
0.49240	0.02541	0.02472

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.507	0.099	0.000
Cl2	-2.495	1.664	0.000
C3	0.000	0.373	0.000
C4	0.823	-0.941	0.000
C5	2.351	-0.699	0.000
C6	3.175	-2.006	0.000
H7	4.257	-1.796	0.000
H8	-1.828	-0.451	0.896
H9	-1.828	-0.451	-0.896
H10	0.259	0.978	-0.886
H11	0.259	0.978	0.886
H12	0.552	-1.547	0.885
H13	0.552	-1.547	-0.885
H14	2.622	-0.093	0.884
H15	2.622	-0.093	-0.884
H16	2.953	-2.618	0.891
H17	2.953	-2.618	-0.891

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8509	1.5322	2.5515	3.9404	5.1337	6.0680	1.0988	1.0988	2.1630	2.1630	2.7808	2.7808	4.2275	4.2275	5.2984	5.2984
Cl2	1.8509		2.8095	4.2183	5.3920	6.7543	7.5873	2.3921	2.3921	2.9736	2.9736	4.5143	4.5143	5.4824	5.4824	6.9871	6.9871
C3	1.5322	2.8095		1.5501	2.5842	3.9673	4.7778	2.1960	2.1960	1.1038	1.1038	2.1852	2.1852	2.8061	2.8061	4.2969	4.2969
C4	2.5515	4.2183	1.5501		1.5476	2.5822	3.5394	2.8401	2.8401	2.1874	2.1874	1.1067	1.1067	2.1769	2.1769	2.8543	2.8543
C5	3.9404	5.3920	2.5842	1.5476		1.5446	2.1989	4.2811	4.2811	2.8241	2.8241	2.1775	2.1775	1.1057	1.1057	2.1999	2.1999
C6	5.1337	6.7543	3.9673	2.5822	1.5446		1.1024	5.3147	5.3147	4.2651	4.2651	2.8065	2.8065	2.1786	2.1786	1.1036	1.1036
H7	6.0680	7.5873	4.7778	3.5394	2.1989	1.1024		6.2958	6.2958	4.9462	4.9462	3.8180	3.8180	2.5209	2.5209	1.7808	1.7808
H8	1.0988	2.3921	2.1960	2.8401	4.2811	5.3147	6.2958		1.7915	3.0939	2.5291	2.6196	3.1677	4.4643	4.8060	5.2491	5.5448
H9	1.0988	2.3921	2.1960	2.8401	4.2811	5.3147	6.2958	1.7915		2.5291	3.0939	3.1677	2.6196	4.8060	4.4643	5.5448	5.2491
H10	2.1630	2.9736	1.1038	2.1874	2.8241	4.2651	4.9462	3.0939	2.5291		1.7726	3.0983	2.5419	3.1409	2.5945	4.8322	4.4936
H11	2.1630	2.9736	1.1038	2.1874	2.8241	4.2651	4.9462	2.5291	3.0939	1.7726		2.5419	3.0983	2.5945	3.1409	4.4936	4.8322
H12	2.7808	4.5143	2.1852	1.1067	2.1775	2.8065	3.8180	2.6196	3.1677	3.0983	2.5419		1.7706	2.5302	3.0875	2.6296	3.1731
H13	2.7808	4.5143	2.1852	1.1067	2.1775	2.8065	3.8180	3.1677	2.6196	2.5419	3.0983	1.7706		3.0875	2.5302	3.1731	2.6296
H14	4.2275	5.4824	2.8061	2.1769	1.1057	2.1786	2.5209	4.4643	4.8060	3.1409	2.5945	2.5302	3.0875		1.7681	2.5473	3.1045
H15	4.2275	5.4824	2.8061	2.1769	1.1057	2.1786	2.5209	4.8060	4.4643	2.5945	3.1409	3.0875	2.5302	1.7681		3.1045	2.5473
H16	5.2984	6.9871	4.2969	2.8543	2.1999	1.1036	1.7808	5.2491	5.5448	4.8322	4.4936	2.6296	3.1731	2.5473	3.1045		1.7812
H17	5.2984	6.9871	4.2969	2.8543	2.1999	1.1036	1.7808	5.5448	5.2491	4.4936	4.8322	3.1731	2.6296	3.1045	2.5473	1.7812

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	111.739	C1	C3	H10	109.201
C1	C3	H11	109.201	Cl2	C1	C3	111.945
Cl2	C1	H8	105.530	Cl2	C1	H9	105.530
C3	C1	H8	112.107	C3	C1	H9	112.107
C3	C4	C5	113.070	C3	C4	H12	109.536
C3	C4	H13	109.536	C4	C3	H10	109.871
C4	C3	H11	109.871	C4	C5	C6	113.250
C4	C5	H14	109.126	C4	C5	H15	109.126
C5	C4	H12	109.111	C5	C4	H13	109.111
C5	C6	H7	111.247	C5	C6	H16	111.250
C5	C6	H17	111.250	C6	C5	H14	109.463
C6	C5	H15	109.463	H7	C6	H16	107.652
H7	C6	H17	107.652	H8	C1	H9	109.210
H10	C3	H11	106.829	H12	C4	H13	106.246
H14	C5	H15	106.168	H16	C6	H17	107.604

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.508
2	Cl	-0.029
3	C	-0.054
4	C	-0.328
5	C	-0.082
6	C	-0.662
7	H	0.145
8	H	0.186
9	H	0.186
10	H	0.155
11	H	0.155
12	H	0.135
13	H	0.135
14	H	0.138
15	H	0.138
16	H	0.145
17	H	0.145

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

	x	y	z	Total
	1.733	-1.913	0.000	2.581
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.245	4.548	0.000
y	4.548	-50.864	0.000
z	0.000	0.000	-46.861

Traceless
	x	y	z
x	-3.382	4.548	0.000
y	4.548	-1.311	0.000
z	0.000	0.000	4.693

Polar
3z²-r²	9.387
x²-y²	-1.381
xy	4.548
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	417.471
(<r²>)^1/2	20.432

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

using model chemistry: BLYP/6-31+G**

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: BLYP/6-31+G**

States and conformations

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