CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-657.405487
Energy at 298.15K	-657.417569
Nuclear repulsion energy	283.360667

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	2992	36.53
2	A'	3103	2969	26.70
3	A'	3060	2927	25.23
4	A'	3048	2916	38.47
5	A'	3042	2911	27.43
6	A'	3028	2897	9.53
7	A'	1513	1448	11.33
8	A'	1504	1439	0.31
9	A'	1493	1429	1.71
10	A'	1491	1427	0.33
11	A'	1487	1423	0.41
12	A'	1420	1359	5.63
13	A'	1413	1352	0.36
14	A'	1380	1321	17.67
15	A'	1326	1268	15.37
16	A'	1259	1205	5.29
17	A'	1142	1093	2.31
18	A'	1087	1040	0.26
19	A'	1072	1026	7.94
20	A'	1034	989	1.14
21	A'	917	877	1.38
22	A'	754	722	50.43
23	A'	452	433	3.26
24	A'	344	329	0.86
25	A'	262	250	1.93
26	A'	118	113	1.35
27	A"	3165	3028	16.98
28	A"	3120	2985	62.25
29	A"	3104	2970	20.97
30	A"	3081	2947	15.44
31	A"	3057	2924	2.14
32	A"	1503	1438	8.89
33	A"	1339	1281	0.74
34	A"	1333	1275	0.61
35	A"	1294	1238	0.54
36	A"	1226	1173	0.17
37	A"	1118	1070	1.68
38	A"	976	934	0.00
39	A"	847	810	1.58
40	A"	764	731	0.27
41	A"	739	707	5.31
42	A"	249	238	0.00
43	A"	155	148	0.41
44	A"	101	96	0.26
45	A"	72	69	1.32

Unscaled Zero Point Vibrational Energy (zpe) 33560.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 32107.2 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 mPW1PW91/6-311G**

A	B	C
0.50473	0.02634	0.02563

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.491	0.113	0.000
Cl2	-2.437	1.645	0.000
C3	0.000	0.372	0.000
C4	0.800	-0.927	0.000
C5	2.308	-0.697	0.000
C6	3.108	-1.993	0.000
H7	4.182	-1.798	0.000
H8	-1.805	-0.436	0.887
H9	-1.805	-0.436	-0.887
H10	0.261	0.971	-0.878
H11	0.261	0.971	0.878
H12	0.527	-1.527	0.877
H13	0.527	-1.527	-0.877
H14	2.580	-0.097	0.875
H15	2.580	-0.097	-0.875
H16	2.881	-2.598	0.882
H17	2.881	-2.598	-0.882

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8005	1.5130	2.5160	3.8840	5.0578	5.9863	1.0892	1.0892	2.1386	2.1386	2.7443	2.7443	4.1688	4.1688	5.2192	5.2192
Cl2	1.8005		2.7490	4.1346	5.2914	6.6315	7.4611	2.3485	2.3485	2.9154	2.9154	4.4291	4.4291	5.3822	5.3822	6.8601	6.8601
C3	1.5130	2.7490		1.5262	2.5438	3.9056	4.7121	2.1675	2.1675	1.0941	1.0941	2.1575	2.1575	2.7645	2.7645	4.2311	4.2311
C4	2.5160	4.1346	1.5262		1.5250	2.5418	3.4924	2.7956	2.7956	2.1602	2.1602	1.0968	1.0968	2.1498	2.1498	2.8106	2.8106
C5	3.8840	5.2914	2.5438	1.5250		1.5225	2.1737	4.2156	4.2156	2.7834	2.7834	2.1511	2.1511	1.0956	1.0956	2.1723	2.1723
C6	5.0578	6.6315	3.9056	2.5418	1.5225		1.0920	5.2295	5.2295	4.2030	4.2030	2.7649	2.7649	2.1537	2.1537	1.0935	1.0935
H7	5.9863	7.4611	4.7121	3.4924	2.1737	1.0920		6.2042	6.2042	4.8808	4.8808	3.7685	3.7685	2.4954	2.4954	1.7640	1.7640
H8	1.0892	2.3485	2.1675	2.7956	4.2156	5.2295	6.2042		1.7731	3.0595	2.4996	2.5751	3.1208	4.3981	4.7378	5.1609	5.4555
H9	1.0892	2.3485	2.1675	2.7956	4.2156	5.2295	6.2042	1.7731		2.4996	3.0595	3.1208	2.5751	4.7378	4.3981	5.4555	5.1609
H10	2.1386	2.9154	1.0941	2.1602	2.7834	4.2030	4.8808	3.0595	2.4996		1.7554	3.0646	2.5129	3.0974	2.5537	4.7650	4.4282
H11	2.1386	2.9154	1.0941	2.1602	2.7834	4.2030	4.8808	2.4996	3.0595	1.7554		2.5129	3.0646	2.5537	3.0974	4.4282	4.7650
H12	2.7443	4.4291	2.1575	1.0968	2.1511	2.7649	3.7685	2.5751	3.1208	3.0646	2.5129		1.7531	2.5016	3.0540	2.5859	3.1272
H13	2.7443	4.4291	2.1575	1.0968	2.1511	2.7649	3.7685	3.1208	2.5751	2.5129	3.0646	1.7531		3.0540	2.5016	3.1272	2.5859
H14	4.1688	5.3822	2.7645	2.1498	1.0956	2.1537	2.4954	4.3981	4.7378	3.0974	2.5537	2.5016	3.0540		1.7503	2.5190	3.0713
H15	4.1688	5.3822	2.7645	2.1498	1.0956	2.1537	2.4954	4.7378	4.3981	2.5537	3.0974	3.0540	2.5016	1.7503		3.0713	2.5190
H16	5.2192	6.8601	4.2311	2.8106	2.1723	1.0935	1.7640	5.1609	5.4555	4.7650	4.4282	2.5859	3.1272	2.5190	3.0713		1.7640
H17	5.2192	6.8601	4.2311	2.8106	2.1723	1.0935	1.7640	5.4555	5.1609	4.4282	4.7650	3.1272	2.5859	3.0713	2.5190	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	111.760	C1	C3	H10	109.174
C1	C3	H11	109.174	Cl2	C1	C3	111.834
Cl2	C1	H8	106.093	Cl2	C1	H9	106.093
C3	C1	H8	111.770	C3	C1	H9	111.770
C3	C4	C5	112.967	C3	C4	H12	109.593
C3	C4	H13	109.593	C4	C3	H10	109.959
C4	C3	H11	109.959	C4	C5	C6	113.038
C4	C5	H14	109.146	C4	C5	H15	109.146
C5	C4	H12	109.174	C5	C4	H13	109.174
C5	C6	H7	111.422	C5	C6	H16	111.217
C5	C6	H17	111.217	C6	C5	H14	109.618
C6	C5	H15	109.618	H7	C6	H16	107.630
H7	C6	H17	107.630	H8	C1	H9	108.958
H10	C3	H11	106.676	H12	C4	H13	106.107
H14	C5	H15	106.031	H16	C6	H17	107.533

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.323
2	Cl	-0.116
3	C	-0.238
4	C	-0.255
5	C	-0.266
6	C	-0.327
7	H	0.125
8	H	0.182
9	H	0.182
10	H	0.148
11	H	0.148
12	H	0.126
13	H	0.126
14	H	0.127
15	H	0.127
16	H	0.119
17	H	0.119

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

	x	y	z	Total
	1.654	-1.860	0.000	2.489
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.849	4.297	0.000
y	4.297	-49.560	0.000
z	0.000	0.000	-45.904

Traceless
	x	y	z
x	-3.117	4.297	0.000
y	4.297	-1.184	0.000
z	0.000	0.000	4.301

Polar
3z²-r²	8.601
x²-y²	-1.289
xy	4.297
xz	0.000
yz	0.000

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

	x	y	z
x	11.787	-2.235	0.000
y	-2.235	10.666	0.000
z	0.000	0.000	8.180

<r²> (average value of r²) Å²

<r²>	403.344
(<r²>)^1/2	20.083

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

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