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	-656.110885
Energy at 298.15K	-656.123073
HF Energy	-655.252604
Nuclear repulsion energy	283.873947

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'	3222	3018	29.31
2	A'	3168	2967	24.74
3	A'	3134	2935	19.95
4	A'	3125	2926	29.41
5	A'	3120	2922	21.92
6	A'	3103	2906	10.38
7	A'	1569	1469	4.45
8	A'	1560	1461	0.25
9	A'	1549	1450	1.78
10	A'	1545	1447	0.67
11	A'	1542	1444	0.04
12	A'	1467	1374	2.38
13	A'	1453	1361	0.63
14	A'	1422	1331	23.11
15	A'	1365	1279	9.93
16	A'	1288	1206	6.62
17	A'	1169	1095	1.19
18	A'	1114	1043	0.13
19	A'	1098	1029	5.95
20	A'	1058	991	1.17
21	A'	938	879	1.14
22	A'	799	748	35.92
23	A'	462	433	2.50
24	A'	352	330	0.71
25	A'	267	251	1.55
26	A'	118	111	1.17
27	A"	3239	3034	17.84
28	A"	3219	3014	41.65
29	A"	3194	2991	22.75
30	A"	3174	2973	16.64
31	A"	3151	2951	3.16
32	A"	1560	1461	5.86
33	A"	1374	1286	1.13
34	A"	1365	1279	0.28
35	A"	1334	1249	0.21
36	A"	1270	1189	0.14
37	A"	1157	1083	0.84
38	A"	1001	938	0.01
39	A"	869	814	0.73
40	A"	781	732	0.05
41	A"	752	704	3.26
42	A"	261	244	0.00
43	A"	159	149	0.50
44	A"	104	98	0.18
45	A"	71	66	1.22

Unscaled Zero Point Vibrational Energy (zpe) 34519.6 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 32327.6 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 MP2/6-31G**

A	B	C
0.50555	0.02645	0.02573

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	-1.492	0.111	0.000
Cl2	-2.440	1.627	0.000
C3	0.000	0.378	0.000
C4	0.803	-0.920	0.000
C5	2.310	-0.683	0.000
C6	3.110	-1.980	0.000
H7	4.182	-1.786	0.000
H8	-1.789	-0.450	0.884
H9	-1.789	-0.450	-0.884
H10	0.258	0.975	-0.877
H11	0.258	0.975	0.877
H12	0.533	-1.517	0.876
H13	0.533	-1.517	-0.876
H14	2.578	-0.085	0.875
H15	2.578	-0.085	-0.875
H16	2.877	-2.579	0.881
H17	2.877	-2.579	-0.881

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7884	1.5160	2.5157	3.8843	5.0546	5.9824	1.0880	1.0880	2.1398	2.1398	2.7420	2.7420	4.1676	4.1676	5.2059	5.2059
Cl2	1.7884		2.7409	4.1235	5.2820	6.6191	7.4496	2.3497	2.3497	2.9108	2.9108	4.4150	4.4150	5.3736	5.3736	6.8367	6.8367
C3	1.5160	2.7409		1.5264	2.5422	3.9030	4.7087	2.1609	2.1609	1.0917	1.0917	2.1551	2.1551	2.7615	2.7615	4.2191	4.2191
C4	2.5157	4.1235	1.5264		1.5259	2.5389	3.4880	2.7786	2.7786	2.1578	2.1578	1.0943	1.0943	2.1477	2.1477	2.7985	2.7985
C5	3.8843	5.2820	2.5422	1.5259		1.5242	2.1726	4.2001	4.2001	2.7802	2.7802	2.1500	2.1500	1.0929	1.0929	2.1665	2.1665
C6	5.0546	6.6191	3.9030	2.5389	1.5242		1.0893	5.2078	5.2078	4.1995	4.1995	2.7607	2.7607	2.1542	2.1542	1.0901	1.0901
H7	5.9824	7.4496	4.7087	3.4880	2.1726	1.0893		6.1819	6.1819	4.8775	4.8775	3.7619	3.7619	2.4964	2.4964	1.7622	1.7622
H8	1.0880	2.3497	2.1609	2.7786	4.2001	5.2078	6.1819		1.7672	3.0533	2.4943	2.5555	3.1030	4.3824	4.7221	5.1290	5.4240
H9	1.0880	2.3497	2.1609	2.7786	4.2001	5.2078	6.1819	1.7672		2.4943	3.0533	3.1030	2.5555	4.7221	4.3824	5.4240	5.1290
H10	2.1398	2.9108	1.0917	2.1578	2.7802	4.1995	4.8775	3.0533	2.4943		1.7547	3.0594	2.5069	3.0947	2.5507	4.7521	4.4149
H11	2.1398	2.9108	1.0917	2.1578	2.7802	4.1995	4.8775	2.4943	3.0533	1.7547		2.5069	3.0594	2.5507	3.0947	4.4149	4.7521
H12	2.7420	4.4150	2.1551	1.0943	2.1500	2.7607	3.7619	2.5555	3.1030	3.0594	2.5069		1.7529	2.4962	3.0494	2.5735	3.1163
H13	2.7420	4.4150	2.1551	1.0943	2.1500	2.7607	3.7619	3.1030	2.5555	2.5069	3.0594	1.7529		3.0494	2.4962	3.1163	2.5735
H14	4.1676	5.3736	2.7615	2.1477	1.0929	2.1542	2.4964	4.3824	4.7221	3.0947	2.5507	2.4962	3.0494		1.7502	2.5118	3.0647
H15	4.1676	5.3736	2.7615	2.1477	1.0929	2.1542	2.4964	4.7221	4.3824	2.5507	3.0947	3.0494	2.4962	1.7502		3.0647	2.5118
H16	5.2059	6.8367	4.2191	2.7985	2.1665	1.0901	1.7622	5.1290	5.4240	4.7521	4.4149	2.5735	3.1163	2.5118	3.0647		1.7617
H17	5.2059	6.8367	4.2191	2.7985	2.1665	1.0901	1.7622	5.4240	5.1290	4.4149	4.7521	3.1163	2.5735	3.0647	2.5118	1.7617

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	111.561	C1	C3	H10	109.200
C1	C3	H11	109.200	Cl2	C1	C3	111.824
Cl2	C1	H8	107.012	Cl2	C1	H9	107.012
C3	C1	H8	111.094	C3	C1	H9	111.094
C3	C4	C5	112.796	C3	C4	H12	109.535
C3	C4	H13	109.535	C4	C3	H10	109.902
C4	C3	H11	109.902	C4	C5	C6	112.691
C4	C5	H14	109.076	C4	C5	H15	109.076
C5	C4	H12	109.171	C5	C4	H13	109.171
C5	C6	H7	111.378	C5	C6	H16	110.841
C5	C6	H17	110.841	C6	C5	H14	109.699
C6	C5	H15	109.699	H7	C6	H16	107.914
H7	C6	H17	107.914	H8	C1	H9	108.607
H10	C3	H11	106.960	H12	C4	H13	106.433
H14	C5	H15	106.401	H16	C6	H17	107.807

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-)