CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-652.667655
Energy at 298.15K	-652.679815
HF Energy	-652.074319
Nuclear repulsion energy	280.443661

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3002	28.36
2	A'	3136	2983	15.85
3	A'	3098	2947	13.85
4	A'	3082	2932	33.55
5	A'	3080	2930	8.92
6	A'	3065	2916	7.05
7	A'	1607	1529	6.64
8	A'	1598	1521	3.03
9	A'	1588	1511	1.34
10	A'	1584	1507	0.47
11	A'	1577	1500	2.21
12	A'	1494	1421	3.25
13	A'	1434	1364	1.06
14	A'	1425	1355	12.64
15	A'	1382	1315	14.35
16	A'	1320	1255	3.88
17	A'	1160	1104	7.22
18	A'	1055	1003	0.13
19	A'	1039	989	7.41
20	A'	1001	952	0.42
21	A'	913	869	1.77
22	A'	731	696	38.82
23	A'	462	440	3.94
24	A'	350	333	1.12
25	A'	264	251	2.14
26	A'	119	113	1.21
27	A"	3201	3045	12.02
28	A"	3157	3004	56.49
29	A"	3148	2995	5.38
30	A"	3124	2972	8.28
31	A"	3102	2951	1.88
32	A"	1603	1525	7.25
33	A"	1401	1332	0.99
34	A"	1393	1325	0.17
35	A"	1360	1293	0.20
36	A"	1291	1228	0.03
37	A"	1171	1114	0.83
38	A"	1031	980	0.02
39	A"	891	847	1.41
40	A"	796	758	0.07
41	A"	759	722	6.05
42	A"	257	244	0.00
43	A"	157	150	0.57
44	A"	111	105	0.36
45	A"	69	66	1.28

Unscaled Zero Point Vibrational Energy (zpe) 34369.7 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 32695.9 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 MP2/3-21G*

A	B	C
0.48963	0.02583	0.02512

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.511	0.101	0.000
Cl2	-2.463	1.658	0.000
C3	0.000	0.382	0.000
C4	0.809	-0.941	0.000
C5	2.338	-0.688	0.000
C6	3.143	-2.013	0.000
H7	4.221	-1.816	0.000
H8	-1.812	-0.449	0.893
H9	-1.812	-0.449	-0.893
H10	0.258	0.973	-0.886
H11	0.258	0.973	0.886
H12	0.543	-1.533	0.886
H13	0.543	-1.533	-0.886
H14	2.602	-0.095	0.885
H15	2.602	-0.095	-0.885
H16	2.899	-2.606	0.889
H17	2.899	-2.606	-0.889

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8250	1.5368	2.5435	3.9293	5.1118	6.0437	1.0912	1.0912	2.1617	2.1617	2.7703	2.7703	4.2116	4.2116	5.2505	5.2505
Cl2	1.8250		2.7744	4.1790	5.3443	6.7014	7.5329	2.3795	2.3795	2.9425	2.9425	4.4728	4.4728	5.4327	5.4327	6.9086	6.9086
C3	1.5368	2.7744		1.5506	2.5715	3.9514	4.7585	2.1839	2.1839	1.0961	1.0961	2.1789	2.1789	2.7893	2.7893	4.2569	4.2569
C4	2.5435	4.1790	1.5506		1.5497	2.5684	3.5219	2.8120	2.8120	2.1801	2.1801	1.0988	1.0988	2.1708	2.1708	2.8160	2.8160
C5	3.9293	5.3443	2.5715	1.5497		1.5498	2.1942	4.2515	4.2515	2.8063	2.8063	2.1733	2.1733	1.0975	1.0975	2.1864	2.1864
C6	5.1118	6.7014	3.9514	2.5684	1.5498		1.0953	5.2718	5.2718	4.2459	4.2459	2.7890	2.7890	2.1802	2.1802	1.0958	1.0958
H7	6.0437	7.5329	4.7585	3.5219	2.1942	1.0953		6.2493	6.2493	4.9264	4.9264	3.7939	3.7939	2.5227	2.5227	1.7775	1.7775
H8	1.0912	2.3795	2.1839	2.8120	4.2515	5.2718	6.2493		1.7862	3.0772	2.5105	2.5919	3.1438	4.4277	4.7713	5.1811	5.4788
H9	1.0912	2.3795	2.1839	2.8120	4.2515	5.2718	6.2493	1.7862		2.5105	3.0772	3.1438	2.5919	4.7713	4.4277	5.4788	5.1811
H10	2.1617	2.9425	1.0961	2.1801	2.8063	4.2459	4.9264	3.0772	2.5105		1.7727	3.0830	2.5224	3.1263	2.5762	4.7892	4.4482
H11	2.1617	2.9425	1.0961	2.1801	2.8063	4.2459	4.9264	2.5105	3.0772	1.7727		2.5224	3.0830	2.5762	3.1263	4.4482	4.7892
H12	2.7703	4.4728	2.1789	1.0988	2.1733	2.7890	3.7939	2.5919	3.1438	3.0830	2.5224		1.7724	2.5119	3.0734	2.5892	3.1391
H13	2.7703	4.4728	2.1789	1.0988	2.1733	2.7890	3.7939	3.1438	2.5919	2.5224	3.0830	1.7724		3.0734	2.5119	3.1391	2.5892
H14	4.2116	5.4327	2.7893	2.1708	1.0975	2.1802	2.5227	4.4277	4.7713	3.1263	2.5762	2.5119	3.0734		1.7694	2.5283	3.0882
H15	4.2116	5.4327	2.7893	2.1708	1.0975	2.1802	2.5227	4.7713	4.4277	2.5762	3.1263	3.0734	2.5119	1.7694		3.0882	2.5283
H16	5.2505	6.9086	4.2569	2.8160	2.1864	1.0958	1.7775	5.1811	5.4788	4.7892	4.4482	2.5892	3.1391	2.5283	3.0882		1.7771
H17	5.2505	6.9086	4.2569	2.8160	2.1864	1.0958	1.7775	5.4788	5.1811	4.4482	4.7892	3.1391	2.5892	3.0882	2.5283	1.7771

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	110.936	C1	C3	H10	109.235
C1	C3	H11	109.235	Cl2	C1	C3	110.938
Cl2	C1	H8	106.643	Cl2	C1	H9	106.643
C3	C1	H8	111.277	C3	C1	H9	111.277
C3	C4	C5	112.081	C3	C4	H12	109.470
C3	C4	H13	109.470	C4	C3	H10	109.721
C4	C3	H11	109.721	C4	C5	C6	111.921
C4	C5	H14	108.980	C4	C5	H15	108.980
C5	C4	H12	109.097	C5	C4	H13	109.097
C5	C6	H7	110.936	C5	C6	H16	110.293
C5	C6	H17	110.293	C6	C5	H14	109.708
C6	C5	H15	109.708	H7	C6	H16	108.438
H7	C6	H17	108.438	H8	C1	H9	109.860
H10	C3	H11	107.934	H12	C4	H13	107.516
H14	C5	H15	107.433	H16	C6	H17	108.368

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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