CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-656.021656
Energy at 298.15K	-656.033835
HF Energy	-655.235308
Nuclear repulsion energy	283.463509

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3011	27.95
2	A'	3149	2969	21.97
3	A'	3111	2933	18.91
4	A'	3102	2926	27.55
5	A'	3096	2920	21.44
6	A'	3080	2904	9.54
7	A'	1575	1485	7.14
8	A'	1565	1476	0.23
9	A'	1555	1467	2.09
10	A'	1552	1464	0.56
11	A'	1548	1460	0.60
12	A'	1472	1389	3.85
13	A'	1455	1372	0.67
14	A'	1423	1342	21.96
15	A'	1367	1289	10.68
16	A'	1291	1218	3.66
17	A'	1170	1104	2.28
18	A'	1114	1051	0.15
19	A'	1099	1036	6.61
20	A'	1059	999	1.50
21	A'	940	886	1.30
22	A'	796	750	36.94
23	A'	464	437	2.73
24	A'	354	334	0.78
25	A'	268	253	1.68
26	A'	119	113	1.20
27	A"	3216	3033	14.79
28	A"	3191	3009	40.12
29	A"	3167	2986	22.08
30	A"	3147	2968	16.33
31	A"	3124	2946	2.89
32	A"	1565	1476	7.37
33	A"	1375	1297	1.17
34	A"	1366	1288	0.26
35	A"	1336	1260	0.25
36	A"	1273	1200	0.12
37	A"	1161	1095	0.98
38	A"	1006	949	0.01
39	A"	874	824	1.01
40	A"	785	740	0.06
41	A"	754	711	4.55
42	A"	260	245	0.00
43	A"	159	150	0.53
44	A"	105	99	0.20
45	A"	71	67	1.29

Unscaled Zero Point Vibrational Energy (zpe) 34426.4 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 32464.1 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 MP2/6-31G*

A	B	C
0.50250	0.02641	0.02569

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.490	0.104	0.000
Cl2	-2.432	1.635	0.000
C3	0.000	0.376	0.000
C4	0.798	-0.925	0.000
C5	2.305	-0.685	0.000
C6	3.104	-1.983	0.000
H7	4.179	-1.786	0.000
H8	-1.798	-0.448	0.889
H9	-1.798	-0.448	-0.889
H10	0.259	0.974	-0.881
H11	0.259	0.974	0.881
H12	0.527	-1.524	0.880
H13	0.527	-1.524	-0.880
H14	2.573	-0.086	0.879
H15	2.573	-0.086	-0.879
H16	2.872	-2.585	0.884
H17	2.872	-2.585	-0.884

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7975	1.5142	2.5086	3.8753	5.0453	5.9755	1.0912	1.0912	2.1420	2.1420	2.7373	2.7373	4.1609	4.1609	5.1995	5.1995
Cl2	1.7975		2.7384	4.1217	5.2742	6.6133	7.4437	2.3519	2.3519	2.9073	2.9073	4.4170	4.4170	5.3651	5.3651	6.8351	6.8351
C3	1.5142	2.7384		1.5270	2.5372	3.8988	4.7054	2.1686	2.1686	1.0955	1.0955	2.1595	2.1595	2.7580	2.7580	4.2187	4.2187
C4	2.5086	4.1217	1.5270		1.5257	2.5368	3.4890	2.7851	2.7851	2.1623	2.1623	1.0982	1.0982	2.1513	2.1513	2.7993	2.7993
C5	3.8753	5.2742	2.5372	1.5257		1.5246	2.1739	4.2044	4.2044	2.7775	2.7775	2.1535	2.1535	1.0968	1.0968	2.1710	2.1710
C6	5.0453	6.6133	3.8988	2.5368	1.5246		1.0937	5.2128	5.2128	4.1972	4.1972	2.7611	2.7611	2.1573	2.1573	1.0943	1.0943
H7	5.9755	7.4437	4.7054	3.4890	2.1739	1.0937		6.1892	6.1892	4.8748	4.8748	3.7657	3.7657	2.4982	2.4982	1.7692	1.7692
H8	1.0912	2.3519	2.1686	2.7851	4.2044	5.2128	6.1892		1.7781	3.0634	2.5003	2.5620	3.1135	4.3860	4.7288	5.1354	5.4330
H9	1.0912	2.3519	2.1686	2.7851	4.2044	5.2128	6.1892	1.7781		2.5003	3.0634	3.1135	2.5620	4.7288	4.3860	5.4330	5.1354
H10	2.1420	2.9073	1.0955	2.1623	2.7775	4.1972	4.8748	3.0634	2.5003		1.7620	3.0681	2.5123	3.0946	2.5456	4.7550	4.4152
H11	2.1420	2.9073	1.0955	2.1623	2.7775	4.1972	4.8748	2.5003	3.0634	1.7620		2.5123	3.0681	2.5456	3.0946	4.4152	4.7550
H12	2.7373	4.4170	2.1595	1.0982	2.1535	2.7611	3.7657	2.5620	3.1135	3.0681	2.5123		1.7603	2.5007	3.0573	2.5735	3.1203
H13	2.7373	4.4170	2.1595	1.0982	2.1535	2.7611	3.7657	3.1135	2.5620	2.5123	3.0681	1.7603		3.0573	2.5007	3.1203	2.5735
H14	4.1609	5.3651	2.7580	2.1513	1.0968	2.1573	2.4982	4.3860	4.7288	3.0946	2.5456	2.5007	3.0573		1.7573	2.5167	3.0728
H15	4.1609	5.3651	2.7580	2.1513	1.0968	2.1573	2.4982	4.7288	4.3860	2.5456	3.0946	3.0573	2.5007	1.7573		3.0728	2.5167
H16	5.1995	6.8351	4.2187	2.7993	2.1710	1.0943	1.7692	5.1354	5.4330	4.7550	4.4152	2.5735	3.1203	2.5167	3.0728		1.7687
H17	5.1995	6.8351	4.2187	2.7993	2.1710	1.0943	1.7692	5.4330	5.1354	4.4152	4.7550	3.1203	2.5735	3.0728	2.5167	1.7687

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	111.153	C1	C3	H10	109.281
C1	C3	H11	109.281	Cl2	C1	C3	111.271
Cl2	C1	H8	106.431	Cl2	C1	H9	106.431
C3	C1	H8	111.655	C3	C1	H9	111.655
C3	C4	C5	112.431	C3	C4	H12	109.615
C3	C4	H13	109.615	C4	C3	H10	109.986
C4	C3	H11	109.986	C4	C5	C6	112.534
C4	C5	H14	109.140	C4	C5	H15	109.140
C5	C4	H12	109.231	C5	C4	H13	109.231
C5	C6	H7	111.192	C5	C6	H16	110.918
C5	C6	H17	110.918	C6	C5	H14	109.687
C6	C5	H15	109.687	H7	C6	H16	107.921
H7	C6	H17	107.921	H8	C1	H9	109.129
H10	C3	H11	107.060	H12	C4	H13	106.543
H14	C5	H15	106.468	H16	C6	H17	107.829

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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