CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-210.862178
Energy at 298.15K	-210.874112
HF Energy	-210.389108
Nuclear repulsion energy	216.150195

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3004	50.46
2	A'	3097	2982	37.00
3	A'	3045	2933	29.52
4	A'	3024	2912	39.98
5	A'	3015	2903	51.71
6	A'	3010	2899	10.18
7	A'	1547	1490	11.89
8	A'	1541	1484	1.23
9	A'	1532	1476	0.41
10	A'	1528	1472	0.37
11	A'	1521	1465	1.04
12	A'	1458	1405	5.12
13	A'	1431	1378	0.69
14	A'	1424	1371	13.47
15	A'	1379	1328	18.68
16	A'	1298	1251	3.30
17	A'	1144	1102	4.16
18	A'	1079	1039	0.14
19	A'	1068	1029	11.05
20	A'	1010	973	0.74
21	A'	907	874	1.24
22	A'	699	673	30.93
23	A'	442	425	3.68
24	A'	336	323	1.14
25	A'	251	242	2.40
26	A'	113	109	1.45
27	A"	3184	3066	27.28
28	A"	3118	3003	99.38
29	A"	3108	2993	17.80
30	A"	3081	2967	21.45
31	A"	3059	2946	3.98
32	A"	1542	1485	9.20
33	A"	1351	1301	1.80
34	A"	1344	1294	0.03
35	A"	1319	1271	0.27
36	A"	1270	1223	0.01
37	A"	1124	1082	0.39
38	A"	1004	967	0.08
39	A"	881	849	1.02
40	A"	799	770	0.42
41	A"	757	729	6.44
42	A"	228	220	0.00
43	A"	140	135	0.56
44	A"	93	89	0.17
45	A"	64	61	1.50

Unscaled Zero Point Vibrational Energy (zpe) 33740.4 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 32495.3 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 MP2/LANL2DZ

A	B	C
0.47827	0.02503	0.02434

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.628	-1.301	0.000
Cl2	1.793	-3.191	0.000
C3	0.142	-0.878	0.000
C4	0.000	0.679	0.000
C5	-1.492	1.137	0.000
C6	-1.636	2.691	0.000
H7	-2.700	2.993	0.000
H8	2.153	-0.960	0.904
H9	2.153	-0.960	-0.904
H10	-0.360	-1.295	-0.893
H11	-0.360	-1.295	0.893
H12	0.509	1.097	0.894
H13	0.509	1.097	-0.894
H14	-1.998	0.716	0.892
H15	-1.998	0.716	-0.892
H16	-1.155	3.127	0.895
H17	-1.155	3.127	-0.895

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8972	1.5445	2.5628	3.9597	5.1568	6.0961	1.1000	1.1000	2.1797	2.1797	2.7928	2.7928	4.2432	4.2432	5.3053	5.3053
Cl2	1.8972		2.8414	4.2646	5.4338	6.8089	7.6433	2.4338	2.4338	3.0046	3.0046	4.5642	4.5642	5.5158	5.5158	7.0286	7.0286
C3	1.5445	2.8414		1.5631	2.5949	3.9881	4.8021	2.2066	2.2066	1.1068	1.1068	2.1986	2.1986	2.8133	2.8133	4.3037	4.3037
C4	2.5628	4.2646	1.5631		1.5612	2.5941	3.5558	2.8531	2.8531	2.1965	2.1965	1.1104	1.1104	2.1880	2.1880	2.8509	2.8509
C5	3.9597	5.4338	2.5949	1.5612		1.5607	2.2137	4.3021	4.3021	2.8280	2.8280	2.1922	2.1922	1.1086	1.1086	2.2075	2.2075
C6	5.1568	6.8089	3.9881	2.5941	1.5607		1.1052	5.3399	5.3399	4.2803	4.2803	2.8185	2.8185	2.1977	2.1977	1.1059	1.1059
H7	6.0961	7.6433	4.8021	3.5558	2.2137	1.1052		6.3242	6.3242	4.9657	4.9657	3.8326	3.8326	2.5444	2.5444	1.7907	1.7907
H8	1.1000	2.4338	2.2066	2.8531	4.3021	5.3399	6.3242		1.8084	3.1086	2.5361	2.6336	3.1888	4.4765	4.8234	5.2579	5.5573
H9	1.1000	2.4338	2.2066	2.8531	4.3021	5.3399	6.3242	1.8084		2.5361	3.1086	3.1888	2.6336	4.8234	4.4765	5.5573	5.2579
H10	2.1797	3.0046	1.1068	2.1965	2.8280	4.2803	4.9657	3.1086	2.5361		1.7868	3.1101	2.5454	3.1483	2.5931	4.8358	4.4928
H11	2.1797	3.0046	1.1068	2.1965	2.8280	4.2803	4.9657	2.5361	3.1086	1.7868		2.5454	3.1101	2.5931	3.1483	4.4928	4.8358
H12	2.7928	4.5642	2.1986	1.1104	2.1922	2.8185	3.8326	2.6336	3.1888	3.1101	2.5454		1.7874	2.5355	3.1012	2.6244	3.1762
H13	2.7928	4.5642	2.1986	1.1104	2.1922	2.8185	3.8326	3.1888	2.6336	2.5454	3.1101	1.7874		3.1012	2.5355	3.1762	2.6244
H14	4.2432	5.5158	2.8133	2.1880	1.1086	2.1977	2.5444	4.4765	4.8234	3.1483	2.5931	2.5355	3.1012		1.7840	2.5543	3.1174
H15	4.2432	5.5158	2.8133	2.1880	1.1086	2.1977	2.5444	4.8234	4.4765	2.5931	3.1483	3.1012	2.5355	1.7840		3.1174	2.5543
H16	5.3053	7.0286	4.3037	2.8509	2.2075	1.1059	1.7907	5.2579	5.5573	4.8358	4.4928	2.6244	3.1762	2.5543	3.1174		1.7904
H17	5.3053	7.0286	4.3037	2.8509	2.2075	1.1059	1.7907	5.5573	5.2579	4.4928	4.8358	3.1762	2.6244	3.1174	2.5543	1.7904

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	111.111	C1	C3	H10	109.489
C1	C3	H11	109.489	Cl2	C1	C3	110.882
Cl2	C1	H8	105.483	Cl2	C1	H9	105.483
C3	C1	H8	112.013	C3	C1	H9	112.013
C3	C4	C5	112.314	C3	C4	H12	109.480
C3	C4	H13	109.480	C4	C3	H10	109.519
C4	C3	H11	109.519	C4	C5	C6	112.390
C4	C5	H14	108.901	C4	C5	H15	108.901
C5	C4	H12	109.118	C5	C4	H13	109.118
C5	C6	H7	111.124	C5	C6	H16	110.592
C5	C6	H17	110.592	C6	C5	H14	109.679
C6	C5	H15	109.679	H7	C6	H16	108.169
H7	C6	H17	108.169	H8	C1	H9	110.576
H10	C3	H11	107.645	H12	C4	H13	107.197
H14	C5	H15	107.148	H16	C6	H17	108.089

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/LANL2DZ

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/LANL2DZ

States and conformations

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