CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-649.801427
Energy at 298.15K	-649.812967
Nuclear repulsion energy	275.158896

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3373	3120	3.45
2	A'	3250	3007	5.56
3	A'	3238	2996	6.88
4	A'	3234	2992	2.20
5	A'	3227	2985	0.20
6	A'	3211	2970	3.84
7	A'	1655	1531	2.45
8	A'	1641	1518	0.46
9	A'	1624	1503	0.74
10	A'	1616	1495	0.81
11	A'	1583	1465	0.18
12	A'	1536	1421	0.32
13	A'	1484	1373	0.22
14	A'	1443	1335	9.35
15	A'	1379	1275	2.60
16	A'	1302	1205	23.67
17	A'	1174	1086	1.87
18	A'	1094	1012	0.26
19	A'	1067	987	5.73
20	A'	1046	968	1.67
21	A'	947	876	1.58
22	A'	797	737	25.51
23	A'	444	411	2.93
24	A'	342	316	0.86
25	A'	253	234	2.03
26	A'	118	109	1.26
27	A"	3375	3122	6.76
28	A"	3363	3112	4.27
29	A"	3348	3098	1.67
30	A"	3340	3090	3.06
31	A"	3325	3076	0.05
32	A"	1648	1524	3.59
33	A"	1394	1290	0.14
34	A"	1380	1277	0.05
35	A"	1345	1244	0.18
36	A"	1285	1189	0.16
37	A"	1140	1055	0.06
38	A"	1017	941	0.70
39	A"	881	815	0.65
40	A"	789	730	0.21
41	A"	760	703	9.09
42	A"	233	216	0.00
43	A"	142	131	0.56
44	A"	102	94	0.52
45	A"	69	64	1.23

Unscaled Zero Point Vibrational Energy (zpe) 35503.4 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 32847.8 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/STO-3G

A	B	C
0.47475	0.02480	0.02412

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.535	0.063	0.000
Cl2	-2.560	1.633	0.000
C3	0.000	0.383	0.000
C4	0.851	-0.945	0.000
C5	2.398	-0.650	0.000
C6	3.253	-1.965	0.000
H7	4.335	-1.722	0.000
H8	-1.836	-0.505	0.909
H9	-1.836	-0.505	-0.909
H10	0.246	0.989	-0.899
H11	0.246	0.989	0.899
H12	0.591	-1.549	0.897
H13	0.591	-1.549	-0.897
H14	2.654	-0.043	0.896
H15	2.654	-0.043	-0.896
H16	3.033	-2.576	0.899
H17	3.033	-2.576	-0.899

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8749	1.5680	2.5905	3.9971	5.2002	6.1355	1.1136	1.1136	2.1993	2.1993	2.8147	2.8147	4.2850	4.2850	5.3522	5.3522
Cl2	1.8749		2.8487	4.2758	5.4582	6.8368	7.6680	2.4340	2.4340	3.0157	3.0157	4.5670	4.5670	5.5493	5.5493	7.0578	7.0578
C3	1.5680	2.8487		1.5775	2.6111	4.0124	4.8193	2.2331	2.2331	1.1115	1.1115	2.2106	2.2106	2.8333	2.8333	4.3322	4.3322
C4	2.5905	4.2758	1.5775		1.5746	2.6098	3.5694	2.8707	2.8707	2.2170	2.2170	1.1123	1.1123	2.2059	2.2059	2.8690	2.8690
C5	3.9971	5.4582	2.6111	1.5746		1.5690	2.2140	4.3329	4.3329	2.8506	2.8506	2.2088	2.2088	1.1121	1.1121	2.2186	2.2186
C6	5.2002	6.8368	4.0124	2.6098	1.5690		1.1087	5.3720	5.3720	4.3106	4.3106	2.8402	2.8402	2.2041	2.2041	1.1087	1.1087
H7	6.1355	7.6680	4.8193	3.5694	2.2140	1.1087		6.3552	6.3552	4.9880	4.9880	3.8540	3.8540	2.5395	2.5395	1.7975	1.7975
H8	1.1136	2.4340	2.2331	2.8707	4.3329	5.3720	6.3552		1.8178	3.1363	2.5630	2.6417	3.1998	4.5137	4.8612	5.2916	5.5918
H9	1.1136	2.4340	2.2331	2.8707	4.3329	5.3720	6.3552	1.8178		2.5630	3.1363	3.1998	2.6417	4.8612	4.5137	5.5918	5.2916
H10	2.1993	3.0157	1.1115	2.2170	2.8506	4.3106	4.9880	3.1363	2.5630		1.7974	3.1282	2.5616	3.1755	2.6198	4.8697	4.5259
H11	2.1993	3.0157	1.1115	2.2170	2.8506	4.3106	4.9880	2.5630	3.1363	1.7974		2.5616	3.1282	2.6198	3.1755	4.5259	4.8697
H12	2.8147	4.5670	2.2106	1.1123	2.2088	2.8402	3.8540	2.6417	3.1998	3.1282	2.5616		1.7937	2.5545	3.1208	2.6499	3.2010
H13	2.8147	4.5670	2.2106	1.1123	2.2088	2.8402	3.8540	3.1998	2.6417	2.5616	3.1282	1.7937		3.1208	2.5545	3.2010	2.6499
H14	4.2850	5.5493	2.8333	2.2059	1.1121	2.2041	2.5395	4.5137	4.8612	3.1755	2.6198	2.5545	3.1208		1.7918	2.5618	3.1278
H15	4.2850	5.5493	2.8333	2.2059	1.1121	2.2041	2.5395	4.8612	4.5137	2.6198	3.1755	3.1208	2.5545	1.7918		3.1278	2.5618
H16	5.3522	7.0578	4.3322	2.8690	2.2186	1.1087	1.7975	5.2916	5.5918	4.8697	4.5259	2.6499	3.2010	2.5618	3.1278		1.7974
H17	5.3522	7.0578	4.3322	2.8690	2.2186	1.1087	1.7975	5.5918	5.2916	4.5259	4.8697	3.2010	2.6499	3.1278	2.5618	1.7974

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	110.885	C1	C3	H10	109.141
C1	C3	H11	109.141	Cl2	C1	C3	111.358
Cl2	C1	H8	106.255	Cl2	C1	H9	106.255
C3	C1	H8	111.644	C3	C1	H9	111.644
C3	C4	C5	111.865	C3	C4	H12	109.323
C3	C4	H13	109.323	C4	C3	H10	109.856
C4	C3	H11	109.856	C4	C5	C6	112.238
C4	C5	H14	109.168	C4	C5	H15	109.168
C5	C4	H12	109.378	C5	C4	H13	109.378
C5	C6	H7	110.369	C5	C6	H16	110.728
C5	C6	H17	110.728	C6	C5	H14	109.407
C6	C5	H15	109.407	H7	C6	H16	108.313
H7	C6	H17	108.313	H8	C1	H9	109.406
H10	C3	H11	107.901	H12	C4	H13	107.472
H14	C5	H15	107.328	H16	C6	H17	108.305

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.095
2	Cl	-0.169
3	C	-0.125
4	C	-0.126
5	C	-0.124
6	C	-0.212
7	H	0.073
8	H	0.100
9	H	0.100
10	H	0.082
11	H	0.082
12	H	0.068
13	H	0.068
14	H	0.069
15	H	0.069
16	H	0.070
17	H	0.070

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

	x	y	z	Total
	1.684	-1.918	0.000	2.552
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.013	4.835	0.000
y	4.835	-45.964	0.000
z	0.000	0.000	-42.495

Traceless
	x	y	z
x	-3.783	4.835	0.000
y	4.835	-0.710	0.000
z	0.000	0.000	4.493

Polar
3z²-r²	8.987
x²-y²	-2.049
xy	4.835
xz	0.000
yz	0.000

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

	x	y	z
x	6.024	-1.528	0.000
y	-1.528	5.406	0.000
z	0.000	0.000	3.930

<r²> (average value of r²) Å²

<r²>	424.067
(<r²>)^1/2	20.593

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

using model chemistry: BLYP/STO-3G

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/STO-3G

States and conformations

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