CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-656.938967
Energy at 298.15K	-656.950890
Nuclear repulsion energy	281.288336

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	3006	41.34
2	A'	3010	2979	32.40
3	A'	2973	2942	29.07
4	A'	2964	2934	41.52
5	A'	2955	2924	31.81
6	A'	2940	2909	10.13
7	A'	1479	1463	11.72
8	A'	1469	1454	1.18
9	A'	1456	1441	1.22
10	A'	1450	1435	0.33
11	A'	1447	1432	0.35
12	A'	1382	1368	5.39
13	A'	1361	1347	0.02
14	A'	1337	1323	20.75
15	A'	1288	1275	14.85
16	A'	1225	1212	5.01
17	A'	1106	1094	2.84
18	A'	1053	1042	0.63
19	A'	1037	1026	9.89
20	A'	1001	991	1.24
21	A'	890	880	1.28
22	A'	714	707	50.91
23	A'	440	436	3.99
24	A'	336	332	0.79
25	A'	254	252	2.11
26	A'	117	116	1.36
27	A"	3069	3037	23.93
28	A"	3031	3000	68.25
29	A"	3013	2982	24.36
30	A"	2989	2958	17.53
31	A"	2965	2934	2.39
32	A"	1473	1457	10.06
33	A"	1308	1294	0.82
34	A"	1302	1288	0.73
35	A"	1261	1248	0.65
36	A"	1191	1179	0.30
37	A"	1089	1077	2.01
38	A"	953	943	0.00
39	A"	825	817	1.78
40	A"	744	736	0.35
41	A"	719	711	5.59
42	A"	248	246	0.00
43	A"	155	153	0.37
44	A"	101	100	0.23
45	A"	74	73	1.31

Unscaled Zero Point Vibrational Energy (zpe) 32614.1 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 32275.0 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 PBEPBE/6-311G*

A	B	C
0.49740	0.02598	0.02527

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.497	0.110	0.000
Cl2	-2.457	1.656	0.000
C3	0.000	0.373	0.000
C4	0.808	-0.933	0.000
C5	2.324	-0.701	0.000
C6	3.130	-2.002	0.000
H7	4.214	-1.806	0.000
H8	-1.817	-0.444	0.893
H9	-1.817	-0.444	-0.893
H10	0.263	0.978	-0.884
H11	0.263	0.978	0.884
H12	0.533	-1.541	0.883
H13	0.533	-1.541	-0.883
H14	2.598	-0.094	0.882
H15	2.598	-0.094	-0.882
H16	2.905	-2.615	0.888
H17	2.905	-2.615	-0.888

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8200	1.5199	2.5299	3.9059	5.0863	6.0235	1.0988	1.0988	2.1523	2.1523	2.7614	2.7614	4.1940	4.1940	5.2524	5.2524
Cl2	1.8200		2.7719	4.1668	5.3300	6.6779	7.5153	2.3705	2.3705	2.9385	2.9385	4.4654	4.4654	5.4213	5.4213	6.9118	6.9118
C3	1.5199	2.7719		1.5355	2.5597	3.9288	4.7434	2.1831	2.1831	1.1036	1.1036	2.1736	2.1736	2.7830	2.7830	4.2601	4.2601
C4	2.5299	4.1668	1.5355		1.5337	2.5564	3.5159	2.8152	2.8152	2.1758	2.1758	1.1063	1.1063	2.1652	2.1652	2.8307	2.8307
C5	3.9059	5.3300	2.5597	1.5337		1.5305	2.1892	4.2436	4.2436	2.8020	2.8020	2.1660	2.1660	1.1051	1.1051	2.1881	2.1881
C6	5.0863	6.6779	3.9288	2.5564	1.5305		1.1011	5.2628	5.2628	4.2293	4.2293	2.7816	2.7816	2.1681	2.1681	1.1024	1.1024
H7	6.0235	7.5153	4.7434	3.5159	2.1892	1.1011		6.2465	6.2465	4.9138	4.9138	3.7944	3.7944	2.5136	2.5136	1.7766	1.7766
H8	1.0988	2.3705	2.1831	2.8152	4.2436	5.2628	6.2465		1.7869	3.0833	2.5193	2.5931	3.1432	4.4288	4.7713	5.1965	5.4935
H9	1.0988	2.3705	2.1831	2.8152	4.2436	5.2628	6.2465	1.7869		2.5193	3.0833	3.1432	2.5931	4.7713	4.4288	5.4935	5.1965
H10	2.1523	2.9385	1.1036	2.1758	2.8020	4.2293	4.9138	3.0833	2.5193		1.7684	3.0891	2.5338	3.1181	2.5700	4.7992	4.4599
H11	2.1523	2.9385	1.1036	2.1758	2.8020	4.2293	4.9138	2.5193	3.0833	1.7684		2.5338	3.0891	2.5700	3.1181	4.4599	4.7992
H12	2.7614	4.4654	2.1736	1.1063	2.1660	2.7816	3.7944	2.5931	3.1432	3.0891	2.5338		1.7658	2.5218	3.0777	2.6035	3.1489
H13	2.7614	4.4654	2.1736	1.1063	2.1660	2.7816	3.7944	3.1432	2.5931	2.5338	3.0891	1.7658		3.0777	2.5218	3.1489	2.6035
H14	4.1940	5.4213	2.7830	2.1652	1.1051	2.1681	2.5136	4.4288	4.7713	3.1181	2.5700	2.5218	3.0777		1.7630	2.5393	3.0952
H15	4.1940	5.4213	2.7830	2.1652	1.1051	2.1681	2.5136	4.7713	4.4288	2.5700	3.1181	3.0777	2.5218	1.7630		3.0952	2.5393
H16	5.2524	6.9118	4.2601	2.8307	2.1881	1.1024	1.7766	5.1965	5.4935	4.7992	4.4599	2.6035	3.1489	2.5393	3.0952		1.7767
H17	5.2524	6.9118	4.2601	2.8307	2.1881	1.1024	1.7766	5.4935	5.1965	4.4599	4.7992	3.1489	2.6035	3.0952	2.5393	1.7767

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	111.786	C1	C3	H10	109.217
C1	C3	H11	109.217	Cl2	C1	C3	111.869
Cl2	C1	H8	105.959	Cl2	C1	H9	105.959
C3	C1	H8	111.944	C3	C1	H9	111.944
C3	C4	C5	113.022	C3	C4	H12	109.656
C3	C4	H13	109.656	C4	C3	H10	109.992
C4	C3	H11	109.992	C4	C5	C6	113.086
C4	C5	H14	109.193	C4	C5	H15	109.193
C5	C4	H12	109.187	C5	C4	H13	109.187
C5	C6	H7	111.548	C5	C6	H16	111.382
C5	C6	H17	111.382	C6	C5	H14	109.644
C6	C5	H15	109.644	H7	C6	H16	107.465
H7	C6	H17	107.465	H8	C1	H9	108.808
H10	C3	H11	106.491	H12	C4	H13	105.883
H14	C5	H15	105.821	H16	C6	H17	107.375

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.509
2	Cl	-0.092
3	C	-0.412
4	C	-0.418
5	C	-0.418
6	C	-0.637
7	H	0.220
8	H	0.263
9	H	0.263
10	H	0.233
11	H	0.233
12	H	0.211
13	H	0.211
14	H	0.213
15	H	0.213
16	H	0.214
17	H	0.214

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

	x	y	z	Total
	1.677	-1.846	0.000	2.494
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.484	4.284	0.000
y	4.284	-50.182	0.000
z	0.000	0.000	-46.438

Traceless
	x	y	z
x	-3.174	4.284	0.000
y	4.284	-1.221	0.000
z	0.000	0.000	4.395

Polar
3z²-r²	8.790
x²-y²	-1.302
xy	4.284
xz	0.000
yz	0.000

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

	x	y	z
x	12.322	-2.391	0.000
y	-2.391	11.016	0.000
z	0.000	0.000	8.401

<r²> (average value of r²) Å²

<r²>	409.037
(<r²>)^1/2	20.225

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

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

States and conformations

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