CCCBDB calculation results Page

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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-656.119478
Energy at 298.15K
HF Energy	-655.254427
Nuclear repulsion energy	283.722585

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 MP2/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31+G**

A	B	C
0.50517	0.02642	0.02571

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.490	0.106	0.000
Cl2	-2.441	1.628	0.000
C3	0.000	0.378	0.000
C4	0.803	-0.921	0.000
C5	2.309	-0.681	0.000
C6	3.110	-1.979	0.000
H7	4.183	-1.782	0.000
H8	-1.787	-0.451	0.887
H9	-1.787	-0.451	-0.887
H10	0.256	0.973	-0.880
H11	0.256	0.973	0.880
H12	0.535	-1.516	0.879
H13	0.535	-1.516	-0.879
H14	2.576	-0.085	0.878
H15	2.576	-0.085	-0.878
H16	2.878	-2.578	0.882
H17	2.878	-2.578	-0.882

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7945	1.5151	2.5123	3.8804	5.0510	5.9789	1.0885	1.0885	2.1395	2.1395	2.7395	2.7395	4.1641	4.1641	5.2026	5.2026
Cl2	1.7945		2.7420	4.1250	5.2814	6.6199	7.4494	2.3528	2.3528	2.9116	2.9116	4.4173	4.4173	5.3728	5.3728	6.8381	6.8381
C3	1.5151	2.7420		1.5270	2.5407	3.9027	4.7075	2.1609	2.1609	1.0925	1.0925	2.1560	2.1560	2.7602	2.7602	4.2192	4.2192
C4	2.5123	4.1250	1.5270		1.5258	2.5387	3.4880	2.7777	2.7777	2.1583	2.1583	1.0951	1.0951	2.1478	2.1478	2.7987	2.7987
C5	3.8804	5.2814	2.5407	1.5258		1.5254	2.1728	4.1981	4.1981	2.7791	2.7791	2.1496	2.1496	1.0937	1.0937	2.1681	2.1681
C6	5.0510	6.6199	3.9027	2.5387	1.5254		1.0905	5.2067	5.2067	4.1990	4.1990	2.7606	2.7606	2.1550	2.1550	1.0911	1.0911
H7	5.9789	7.4494	4.7075	3.4880	2.1728	1.0905		6.1807	6.1807	4.8761	4.8761	3.7619	3.7619	2.4963	2.4963	1.7646	1.7646
H8	1.0885	2.3528	2.1609	2.7777	4.1981	5.2067	6.1807		1.7737	3.0539	2.4909	2.5548	3.1057	4.3786	4.7207	5.1278	5.4243
H9	1.0885	2.3528	2.1609	2.7777	4.1981	5.2067	6.1807	1.7737		2.4909	3.0539	3.1057	2.5548	4.7207	4.3786	5.4243	5.1278
H10	2.1395	2.9116	1.0925	2.1583	2.7791	4.1990	4.8761	3.0539	2.4909		1.7599	3.0606	2.5046	3.0962	2.5490	4.7525	4.4138
H11	2.1395	2.9116	1.0925	2.1583	2.7791	4.1990	4.8761	2.4909	3.0539	1.7599		2.5046	3.0606	2.5490	3.0962	4.4138	4.7525
H12	2.7395	4.4173	2.1560	1.0951	2.1496	2.7606	3.7619	2.5548	3.1057	3.0606	2.5046		1.7581	2.4931	3.0498	2.5730	3.1180
H13	2.7395	4.4173	2.1560	1.0951	2.1496	2.7606	3.7619	3.1057	2.5548	2.5046	3.0606	1.7581		3.0498	2.4931	3.1180	2.5730
H14	4.1641	5.3728	2.7602	2.1478	1.0937	2.1550	2.4963	4.3786	4.7207	3.0962	2.5490	2.4931	3.0498		1.7550	2.5114	3.0665
H15	4.1641	5.3728	2.7602	2.1478	1.0937	2.1550	2.4963	4.7207	4.3786	2.5490	3.0962	3.0498	2.4931	1.7550		3.0665	2.5114
H16	5.2026	6.8381	4.2192	2.7987	2.1681	1.0911	1.7646	5.1278	5.4243	4.7525	4.4138	2.5730	3.1180	2.5114	3.0665		1.7643
H17	5.2026	6.8381	4.2192	2.7987	2.1681	1.0911	1.7646	5.4243	5.1278	4.4138	4.7525	3.1180	2.5730	3.0665	2.5114	1.7643

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	111.347	C1	C3	H10	109.193
C1	C3	H11	109.193	Cl2	C1	C3	111.609
Cl2	C1	H8	106.824	Cl2	C1	H9	106.824
C3	C1	H8	111.129	C3	C1	H9	111.129
C3	C4	C5	112.656	C3	C4	H12	109.514
C3	C4	H13	109.514	C4	C3	H10	109.851
C4	C3	H11	109.851	C4	C5	C6	112.618
C4	C5	H14	109.037	C4	C5	H15	109.037
C5	C4	H12	109.101	C5	C4	H13	109.101
C5	C6	H7	111.238	C5	C6	H16	110.824
C5	C6	H17	110.824	C6	C5	H14	109.631
C6	C5	H15	109.631	H7	C6	H16	107.963
H7	C6	H17	107.963	H8	C1	H9	109.129
H10	C3	H11	107.312	H12	C4	H13	106.781
H14	C5	H15	106.708	H16	C6	H17	107.894

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31+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: MP2/6-31+G**

States and conformations

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