CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-656.896432
Energy at 298.15K	-656.908360
Nuclear repulsion energy	280.730269

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3035	29.03
2	A'	3004	2987	26.00
3	A'	2974	2957	21.94
4	A'	2966	2949	33.41
5	A'	2957	2940	32.66
6	A'	2942	2925	11.97
7	A'	1436	1427	5.66
8	A'	1426	1418	0.07
9	A'	1415	1407	1.02
10	A'	1413	1405	0.10
11	A'	1410	1401	0.64
12	A'	1353	1345	2.09
13	A'	1347	1339	0.05
14	A'	1311	1304	15.30
15	A'	1254	1247	8.31
16	A'	1190	1183	13.91
17	A'	1099	1092	0.56
18	A'	1059	1053	0.59
19	A'	1041	1035	6.91
20	A'	1005	999	1.71
21	A'	887	882	1.22
22	A'	719	715	45.70
23	A'	439	436	3.80
24	A'	335	333	0.72
25	A'	254	253	2.11
26	A'	115	114	1.04
27	A"	3069	3051	18.28
28	A"	3044	3026	43.66
29	A"	3021	3004	23.23
30	A"	2998	2981	18.87
31	A"	2974	2957	2.44
32	A"	1423	1415	6.78
33	A"	1280	1272	0.60
34	A"	1269	1262	0.16
35	A"	1234	1227	0.28
36	A"	1169	1162	0.03
37	A"	1053	1047	0.85
38	A"	933	928	0.06
39	A"	814	809	1.27
40	A"	742	738	0.27
41	A"	725	721	5.22
42	A"	254	252	0.00
43	A"	158	157	0.35
44	A"	107	106	0.29
45	A"	74	73	1.04

Unscaled Zero Point Vibrational Energy (zpe) 32371.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 32183.7 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/cc-pVDZ

A	B	C
0.49440	0.02591	0.02521

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.499	0.110	0.000
Cl2	-2.461	1.656	0.000
C3	0.000	0.372	0.000
C4	0.810	-0.932	0.000
C5	2.327	-0.701	0.000
C6	3.135	-2.001	0.000
H7	4.226	-1.802	0.000
H8	-1.822	-0.450	0.900
H9	-1.822	-0.450	-0.900
H10	0.263	0.983	-0.890
H11	0.263	0.983	0.890
H12	0.533	-1.544	0.889
H13	0.533	-1.544	-0.889
H14	2.602	-0.088	0.888
H15	2.602	-0.088	-0.888
H16	2.907	-2.618	0.894
H17	2.907	-2.618	-0.894

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8204	1.5222	2.5341	3.9113	5.0927	6.0364	1.1076	1.1076	2.1586	2.1586	2.7668	2.7668	4.2007	4.2007	5.2592	5.2592
Cl2	1.8204		2.7753	4.1711	5.3362	6.6847	7.5280	2.3772	2.3772	2.9430	2.9430	4.4709	4.4709	5.4274	5.4274	6.9194	6.9194
C3	1.5222	2.7753		1.5357	2.5624	3.9321	4.7527	2.1920	2.1920	1.1112	1.1112	2.1784	2.1784	2.7872	2.7872	4.2653	4.2653
C4	2.5341	4.1711	1.5357		1.5342	2.5587	3.5247	2.8234	2.8234	2.1820	2.1820	1.1139	1.1139	2.1700	2.1700	2.8351	2.8351
C5	3.9113	5.3362	2.5624	1.5342		1.5309	2.1955	4.2528	4.2528	2.8088	2.8088	2.1724	2.1724	1.1128	1.1128	2.1937	2.1937
C6	5.0927	6.6847	3.9321	2.5587	1.5309		1.1085	5.2716	5.2716	4.2366	4.2366	2.7877	2.7877	2.1749	2.1749	1.1103	1.1103
H7	6.0364	7.5280	4.7527	3.5247	2.1955	1.1085		6.2624	6.2624	4.9255	4.9255	3.8073	3.8073	2.5229	2.5229	1.7900	1.7900
H8	1.1076	2.3772	2.1920	2.8234	4.2528	5.2716	6.2624		1.7993	3.0988	2.5296	2.5967	3.1529	4.4385	4.7848	5.2025	5.5031
H9	1.1076	2.3772	2.1920	2.8234	4.2528	5.2716	6.2624	1.7993		2.5296	3.0988	3.1529	2.5967	4.7848	4.4385	5.5031	5.2025
H10	2.1586	2.9430	1.1112	2.1820	2.8088	4.2366	4.9255	3.0988	2.5296		1.7806	3.1022	2.5413	3.1273	2.5728	4.8111	4.4678
H11	2.1586	2.9430	1.1112	2.1820	2.8088	4.2366	4.9255	2.5296	3.0988	1.7806		2.5413	3.1022	2.5728	3.1273	4.4678	4.8111
H12	2.7668	4.4709	2.1784	1.1139	2.1724	2.7877	3.8073	2.5967	3.1529	3.1022	2.5413		1.7775	2.5296	3.0909	2.6059	3.1576
H13	2.7668	4.4709	2.1784	1.1139	2.1724	2.7877	3.8073	3.1529	2.5967	2.5413	3.1022	1.7775		3.0909	2.5296	3.1576	2.6059
H14	4.2007	5.4274	2.7872	2.1700	1.1128	2.1749	2.5229	4.4385	4.7848	3.1273	2.5728	2.5296	3.0909		1.7750	2.5481	3.1093
H15	4.2007	5.4274	2.7872	2.1700	1.1128	2.1749	2.5229	4.7848	4.4385	2.5728	3.1273	3.0909	2.5296	1.7750		3.1093	2.5481
H16	5.2592	6.9194	4.2653	2.8351	2.1937	1.1103	1.7900	5.2025	5.5031	4.8111	4.4678	2.6059	3.1576	2.5481	3.1093		1.7887
H17	5.2592	6.9194	4.2653	2.8351	2.1937	1.1103	1.7900	5.5031	5.2025	4.4678	4.8111	3.1576	2.6059	3.1093	2.5481	1.7887

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	111.926	C1	C3	H10	109.116
C1	C3	H11	109.116	Cl2	C1	C3	111.951
Cl2	C1	H8	105.988	Cl2	C1	H9	105.988
C3	C1	H8	111.961	C3	C1	H9	111.961
C3	C4	C5	113.165	C3	C4	H12	109.567
C3	C4	H13	109.567	C4	C3	H10	110.016
C4	C3	H11	110.016	C4	C5	C6	113.188
C4	C5	H14	109.094	C4	C5	H15	109.094
C5	C4	H12	109.214	C5	C4	H13	109.214
C5	C6	H7	111.572	C5	C6	H16	111.320
C5	C6	H17	111.320	C6	C5	H14	109.699
C6	C5	H15	109.699	H7	C6	H16	107.551
H7	C6	H17	107.551	H8	C1	H9	108.629
H10	C3	H11	106.496	H12	C4	H13	105.853
H14	C5	H15	105.797	H16	C6	H17	107.312

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.091
2	Cl	-0.137
3	C	-0.008
4	C	-0.058
5	C	-0.071
6	C	-0.048
7	H	0.030
8	H	0.076
9	H	0.076
10	H	0.036
11	H	0.036
12	H	0.022
13	H	0.022
14	H	0.025
15	H	0.025
16	H	0.032
17	H	0.032

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

	x	y	z	Total
	1.497	-1.673	0.000	2.245
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.043	3.763	0.000
y	3.763	-48.903	0.000
z	0.000	0.000	-45.794

Traceless
	x	y	z
x	-2.695	3.763	0.000
y	3.763	-0.984	0.000
z	0.000	0.000	3.679

Polar
3z²-r²	7.359
x²-y²	-1.140
xy	3.763
xz	0.000
yz	0.000

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

	x	y	z
x	12.103	-2.240	0.000
y	-2.240	10.711	0.000
z	0.000	0.000	8.360

<r²> (average value of r²) Å²

<r²>	409.340
(<r²>)^1/2	20.232

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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

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