CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-48.937246
Energy at 298.15K	-48.949157
HF Energy	-48.443379
Nuclear repulsion energy	131.755940

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	2994	54.47
2	A'	3042	2969	32.81
3	A'	2989	2917	30.19
4	A'	2966	2895	26.38
5	A'	2959	2888	70.84
6	A'	2951	2880	15.86
7	A'	1541	1504	8.64
8	A'	1528	1492	0.53
9	A'	1517	1481	0.45
10	A'	1513	1477	1.12
11	A'	1500	1464	0.71
12	A'	1448	1413	3.26
13	A'	1412	1378	0.08
14	A'	1403	1370	21.86
15	A'	1356	1323	15.74
16	A'	1277	1246	7.38
17	A'	1134	1107	2.11
18	A'	1076	1051	0.28
19	A'	1061	1036	9.60
20	A'	1006	981	0.44
21	A'	898	876	1.11
22	A'	698	681	38.96
23	A'	437	426	3.52
24	A'	333	325	1.00
25	A'	248	242	2.33
26	A'	109	107	1.74
27	A"	3138	3062	26.07
28	A"	3065	2992	116.63
29	A"	3056	2983	8.97
30	A"	3027	2954	18.68
31	A"	3003	2931	3.53
32	A"	1526	1490	7.48
33	A"	1331	1299	1.83
34	A"	1320	1288	0.05
35	A"	1301	1270	0.16
36	A"	1255	1225	0.27
37	A"	1108	1082	1.08
38	A"	974	951	0.02
39	A"	853	833	0.51
40	A"	768	750	0.02
41	A"	714	697	2.84
42	A"	225	220	0.00
43	A"	138	134	0.60
44	A"	89	87	0.10
45	A"	62	60	1.71

Unscaled Zero Point Vibrational Energy (zpe) 33209.8 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 32412.7 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 MP2/CEP-121G

A	B	C
0.47811	0.02489	0.02421

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.437	1.333	0.000
Cl2	-1.402	3.236	0.000
C3	0.000	0.758	0.000
C4	-0.009	-0.807	0.000
C5	1.431	-1.417	0.000
C6	1.423	-2.980	0.000
H7	2.450	-3.383	0.000
H8	-1.992	1.054	0.905
H9	-1.992	1.054	-0.905
H10	0.539	1.123	-0.892
H11	0.539	1.123	0.892
H12	-0.555	-1.171	0.893
H13	-0.555	-1.171	-0.893
H14	1.973	-1.048	0.891
H15	1.973	-1.048	-0.891
H16	0.903	-3.365	0.895
H17	0.903	-3.365	-0.895

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.9030	1.5472	2.5722	3.9730	5.1749	6.1112	1.0983	1.0983	2.1779	2.1779	2.8009	2.8009	4.2531	4.2531	5.3243	5.3243
Cl2	1.9030		2.8467	4.2759	5.4476	6.8277	7.6581	2.4350	2.4350	3.0047	3.0047	4.5756	4.5756	5.5262	5.5262	7.0490	7.0490
C3	1.5472	2.8467		1.5654	2.6039	4.0000	4.8117	2.2081	2.2081	1.1045	1.1045	2.1976	2.1976	2.8197	2.8197	4.3152	4.3152
C4	2.5722	4.2759	1.5654		1.5639	2.6027	3.5616	2.8658	2.8658	2.1960	2.1960	1.1083	1.1083	2.1868	2.1868	2.8597	2.8597
C5	3.9730	5.4476	2.6039	1.5639		1.5625	2.2142	4.3174	4.3174	2.8364	2.8364	2.1914	2.1914	1.1068	1.1068	2.2076	2.2076
C6	5.1749	6.8277	4.0000	2.6027	1.5625		1.1033	5.3622	5.3622	4.2910	4.2910	2.8256	2.8256	2.1972	2.1972	1.1045	1.1045
H7	6.1112	7.6581	4.8117	3.5616	2.2142	1.1033		6.3432	6.3432	4.9751	4.9751	3.8371	3.8371	2.5441	2.5441	1.7876	1.7876
H8	1.0983	2.4350	2.2081	2.8658	4.3174	5.3622	6.3432		1.8103	3.1054	2.5323	2.6484	3.2011	4.4877	4.8339	5.2828	5.5810
H9	1.0983	2.4350	2.2081	2.8658	4.3174	5.3622	6.3432	1.8103		2.5323	3.1054	3.2011	2.6484	4.8339	4.4877	5.5810	5.2828
H10	2.1779	3.0047	1.1045	2.1960	2.8364	4.2910	4.9751	3.1054	2.5323		1.7846	3.1063	2.5421	3.1547	2.6020	4.8448	4.5032
H11	2.1779	3.0047	1.1045	2.1960	2.8364	4.2910	4.9751	2.5323	3.1054	1.7846		2.5421	3.1063	2.6020	3.1547	4.5032	4.8448
H12	2.8009	4.5756	2.1976	1.1083	2.1914	2.8256	3.8371	2.6484	3.2011	3.1063	2.5421		1.7860	2.5312	3.0970	2.6345	3.1838
H13	2.8009	4.5756	2.1976	1.1083	2.1914	2.8256	3.8371	3.2011	2.6484	2.5421	3.1063	1.7860		3.0970	2.5312	3.1838	2.6345
H14	4.2531	5.5262	2.8197	2.1868	1.1068	2.1972	2.5441	4.4877	4.8339	3.1547	2.6020	2.5312	3.0970		1.7829	2.5523	3.1151
H15	4.2531	5.5262	2.8197	2.1868	1.1068	2.1972	2.5441	4.8339	4.4877	2.6020	3.1547	3.0970	2.5312	1.7829		3.1151	2.5523
H16	5.3243	7.0490	4.3152	2.8597	2.2076	1.1045	1.7876	5.2828	5.5810	4.8448	4.5032	2.6345	3.1838	2.5523	3.1151		1.7893
H17	5.3243	7.0490	4.3152	2.8597	2.2076	1.1045	1.7876	5.5810	5.2828	4.5032	4.8448	3.1838	2.6345	3.1151	2.5523	1.7893

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	111.458	C1	C3	H10	109.300
C1	C3	H11	109.300	Cl2	C1	C3	110.771
Cl2	C1	H8	105.280	Cl2	C1	H9	105.280
C3	C1	H8	112.042	C3	C1	H9	112.042
C3	C4	C5	112.628	C3	C4	H12	109.367
C3	C4	H13	109.367	C4	C3	H10	109.462
C4	C3	H11	109.462	C4	C5	C6	112.707
C4	C5	H14	108.720	C4	C5	H15	108.720
C5	C4	H12	108.987	C5	C4	H13	108.987
C5	C6	H7	111.153	C5	C6	H16	110.564
C5	C6	H17	110.564	C6	C5	H14	109.620
C6	C5	H15	109.620	H7	C6	H16	108.132
H7	C6	H17	108.132	H8	C1	H9	111.006
H10	C3	H11	107.782	H12	C4	H13	107.365
H14	C5	H15	107.302	H16	C6	H17	108.191

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/CEP-121G

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/CEP-121G

States and conformations

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