CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-655.634377
Energy at 298.15K	-655.646307
HF Energy	-655.143012
Nuclear repulsion energy	276.029939

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3010	49.71
2	A'	3092	2985	35.38
3	A'	3042	2937	28.56
4	A'	3021	2917	38.39
5	A'	3013	2909	50.72
6	A'	3007	2903	11.89
7	A'	1547	1493	11.64
8	A'	1540	1487	1.41
9	A'	1532	1479	0.33
10	A'	1528	1475	0.32
11	A'	1519	1466	1.25
12	A'	1458	1407	5.05
13	A'	1430	1381	0.89
14	A'	1423	1374	12.65
15	A'	1376	1329	20.40
16	A'	1296	1251	4.32
17	A'	1143	1103	4.47
18	A'	1079	1041	0.15
19	A'	1067	1030	10.52
20	A'	1010	975	0.73
21	A'	907	875	1.21
22	A'	692	668	30.23
23	A'	441	425	3.55
24	A'	336	324	1.05
25	A'	250	241	2.23
26	A'	113	109	1.31
27	A"	3180	3069	26.03
28	A"	3116	3008	92.65
29	A"	3105	2997	21.55
30	A"	3078	2971	21.85
31	A"	3055	2949	4.09
32	A"	1542	1488	9.21
33	A"	1350	1303	1.71
34	A"	1343	1297	0.00
35	A"	1318	1273	0.31
36	A"	1270	1226	0.02
37	A"	1119	1080	0.62
38	A"	1003	968	0.05
39	A"	881	850	1.13
40	A"	799	771	0.47
41	A"	758	732	6.52
42	A"	229	221	0.00
43	A"	139	134	0.47
44	A"	94	91	0.17
45	A"	63	61	1.39

Unscaled Zero Point Vibrational Energy (zpe) 33710.3 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 32540.6 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/SDD

A	B	C
0.47596	0.02499	0.02429

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.518	0.074	0.000
Cl2	-2.510	1.704	0.000
C3	0.000	0.359	0.000
C4	0.828	-0.966	0.000
C5	2.366	-0.702	0.000
C6	3.196	-2.023	0.000
H7	4.281	-1.811	0.000
H8	-1.838	-0.464	0.905
H9	-1.838	-0.464	-0.905
H10	0.263	0.958	-0.893
H11	0.263	0.958	0.893
H12	0.562	-1.569	0.894
H13	0.562	-1.569	-0.894
H14	2.626	-0.098	0.892
H15	2.626	-0.098	-0.892
H16	2.963	-2.629	0.895
H17	2.963	-2.629	-0.895

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.9077	1.5445	2.5658	3.9608	5.1598	6.0978	1.1003	1.1003	2.1795	2.1795	2.7971	2.7971	4.2427	4.2427	5.3097	5.3097
Cl2	1.9077		2.8471	4.2737	5.4371	6.8154	7.6466	2.4431	2.4431	3.0066	3.0066	4.5765	4.5765	5.5154	5.5154	7.0379	7.0379
C3	1.5445	2.8471		1.5626	2.5933	3.9867	4.8000	2.2078	2.2078	1.1069	1.1069	2.1986	2.1986	2.8111	2.8111	4.3030	4.3030
C4	2.5658	4.2737	1.5626		1.5609	2.5941	3.5555	2.8593	2.8593	2.1954	2.1954	1.1105	1.1105	2.1876	2.1876	2.8513	2.8513
C5	3.9608	5.4371	2.5933	1.5609		1.5602	2.2130	4.3067	4.3067	2.8247	2.8247	2.1922	2.1922	1.1087	1.1087	2.2071	2.2071
C6	5.1598	6.8154	3.9867	2.5941	1.5602		1.1051	5.3474	5.3474	4.2771	4.2771	2.8190	2.8190	2.1974	2.1974	1.1059	1.1059
H7	6.0978	7.6466	4.8000	3.5555	2.2130	1.1051		6.3305	6.3305	4.9614	4.9614	3.8329	3.8329	2.5438	2.5438	1.7907	1.7907
H8	1.1003	2.4431	2.2078	2.8593	4.3067	5.3474	6.3305		1.8100	3.1093	2.5367	2.6419	3.1961	4.4792	4.8262	5.2671	5.5662
H9	1.1003	2.4431	2.2078	2.8593	4.3067	5.3474	6.3305	1.8100		2.5367	3.1093	3.1961	2.6419	4.8262	4.4792	5.5662	5.2671
H10	2.1795	3.0066	1.1069	2.1954	2.8247	4.2771	4.9614	3.1093	2.5367		1.7863	3.1097	2.5450	3.1445	2.5887	4.8335	4.4905
H11	2.1795	3.0066	1.1069	2.1954	2.8247	4.2771	4.9614	2.5367	3.1093	1.7863		2.5450	3.1097	2.5887	3.1445	4.4905	4.8335
H12	2.7971	4.5765	2.1986	1.1105	2.1922	2.8190	3.8329	2.6419	3.1961	3.1097	2.5450		1.7876	2.5355	3.1012	2.6253	3.1769
H13	2.7971	4.5765	2.1986	1.1105	2.1922	2.8190	3.8329	3.1961	2.6419	2.5450	3.1097	1.7876		3.1012	2.5355	3.1769	2.6253
H14	4.2427	5.5154	2.8111	2.1876	1.1087	2.1974	2.5438	4.4792	4.8262	3.1445	2.5887	2.5355	3.1012		1.7838	2.5542	3.1173
H15	4.2427	5.5154	2.8111	2.1876	1.1087	2.1974	2.5438	4.8262	4.4792	2.5887	3.1445	3.1012	2.5355	1.7838		3.1173	2.5542
H16	5.3097	7.0379	4.3030	2.8513	2.2071	1.1059	1.7907	5.2671	5.5662	4.8335	4.4905	2.6253	3.1769	2.5542	3.1173		1.7902
H17	5.3097	7.0379	4.3030	2.8513	2.2071	1.1059	1.7907	5.5662	5.2671	4.4905	4.8335	3.1769	2.6253	3.1173	2.5542	1.7902

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	111.330	C1	C3	H10	109.463
C1	C3	H11	109.463	Cl2	C1	C3	110.677
Cl2	C1	H8	105.454	Cl2	C1	H9	105.454
C3	C1	H8	112.088	C3	C1	H9	112.088
C3	C4	C5	112.252	C3	C4	H12	109.507
C3	C4	H13	109.507	C4	C3	H10	109.463
C4	C3	H11	109.463	C4	C5	C6	112.435
C4	C5	H14	108.885	C4	C5	H15	108.885
C5	C4	H12	109.128	C5	C4	H13	109.128
C5	C6	H7	111.111	C5	C6	H16	110.604
C5	C6	H17	110.604	C6	C5	H14	109.684
C6	C5	H15	109.684	H7	C6	H16	108.170
H7	C6	H17	108.170	H8	C1	H9	110.671
H10	C3	H11	107.580	H12	C4	H13	107.187
H14	C5	H15	107.120	H16	C6	H17	108.077

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/SDD

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/SDD

States and conformations

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