CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-48.873532
Energy at 298.15K	-48.885438
HF Energy	-48.428420
Nuclear repulsion energy	131.176276

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3022	69.17
2	A'	3097	2992	49.32
3	A'	3057	2954	35.48
4	A'	3035	2933	43.51
5	A'	3025	2923	74.39
6	A'	3022	2920	11.30
7	A'	1537	1485	9.44
8	A'	1529	1478	0.99
9	A'	1523	1472	0.39
10	A'	1519	1468	0.53
11	A'	1509	1458	1.41
12	A'	1452	1403	3.97
13	A'	1431	1383	0.59
14	A'	1416	1369	17.15
15	A'	1371	1324	21.90
16	A'	1287	1244	7.07
17	A'	1142	1104	3.99
18	A'	1083	1046	0.25
19	A'	1069	1033	9.97
20	A'	1015	981	0.79
21	A'	907	877	1.14
22	A'	702	678	36.50
23	A'	438	423	3.49
24	A'	333	322	1.19
25	A'	248	239	2.49
26	A'	110	106	1.64
27	A"	3191	3084	40.52
28	A"	3132	3026	160.38
29	A"	3126	3021	8.20
30	A"	3100	2995	24.19
31	A"	3079	2976	4.29
32	A"	1529	1477	8.31
33	A"	1350	1305	1.50
34	A"	1344	1299	0.18
35	A"	1316	1271	0.39
36	A"	1258	1215	0.01
37	A"	1115	1077	1.11
38	A"	998	964	0.01
39	A"	872	842	1.29
40	A"	787	760	0.29
41	A"	742	717	7.12
42	A"	223	216	0.00
43	A"	140	136	0.54
44	A"	95	91	0.22
45	A"	63	61	1.69

Unscaled Zero Point Vibrational Energy (zpe) 33720.8 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 32584.4 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-31G

A	B	C
0.47387	0.02474	0.02406

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.524	0.060	0.000
Cl2	-2.553	1.662	0.000
C3	0.000	0.375	0.000
C4	0.849	-0.948	0.000
C5	2.394	-0.668	0.000
C6	3.239	-1.991	0.000
H7	4.328	-1.771	0.000
H8	-1.831	-0.490	0.910
H9	-1.831	-0.490	-0.910
H10	0.255	0.980	-0.898
H11	0.255	0.980	0.898
H12	0.587	-1.557	0.898
H13	0.587	-1.557	-0.898
H14	2.650	-0.058	0.897
H15	2.650	-0.058	-0.897
H16	3.008	-2.603	0.900
H17	3.008	-2.603	-0.900

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.9040	1.5560	2.5777	3.9844	5.1855	6.1314	1.1070	1.1070	2.1949	2.1949	2.8074	2.8074	4.2703	4.2703	5.3329	5.3329
Cl2	1.9040		2.8592	4.2878	5.4681	6.8479	7.6899	2.4457	2.4457	3.0264	3.0264	4.5866	4.5866	5.5528	5.5528	7.0660	7.0660
C3	1.5560	2.8592		1.5721	2.6110	4.0112	4.8307	2.2206	2.2206	1.1126	1.1126	2.2109	2.2109	2.8306	2.8306	4.3276	4.3276
C4	2.5777	4.2878	1.5721		1.5702	2.6079	3.5753	2.8669	2.8669	2.2086	2.2086	1.1164	1.1164	2.2004	2.2004	2.8656	2.8656
C5	3.9844	5.4681	2.6110	1.5702		1.5702	2.2266	4.3254	4.3254	2.8454	2.8454	2.2046	2.2046	1.1146	1.1146	2.2207	2.2207
C6	5.1855	6.8479	4.0112	2.6079	1.5702		1.1114	5.3652	5.3652	4.3057	4.3057	2.8326	2.8326	2.2114	2.2114	1.1123	1.1123
H7	6.1314	7.6899	4.8307	3.5753	2.2266	1.1114		6.3564	6.3564	4.9962	4.9962	3.8527	3.8527	2.5602	2.5602	1.8013	1.8013
H8	1.1070	2.4457	2.2206	2.8669	4.3254	5.3652	6.3564		1.8190	3.1281	2.5529	2.6438	3.2028	4.5021	4.8509	5.2804	5.5819
H9	1.1070	2.4457	2.2206	2.8669	4.3254	5.3652	6.3564	1.8190		2.5529	3.1281	3.2028	2.6438	4.8509	4.5021	5.5819	5.2804
H10	2.1949	3.0264	1.1126	2.2086	2.8454	4.3057	4.9962	3.1281	2.5529		1.7964	3.1271	2.5596	3.1675	2.6099	4.8633	4.5186
H11	2.1949	3.0264	1.1126	2.2086	2.8454	4.3057	4.9962	2.5529	3.1281	1.7964		2.5596	3.1271	2.6099	3.1675	4.5186	4.8633
H12	2.8074	4.5866	2.2109	1.1164	2.2046	2.8326	3.8527	2.6438	3.2028	3.1271	2.5596		1.7966	2.5500	3.1184	2.6366	3.1915
H13	2.8074	4.5866	2.2109	1.1164	2.2046	2.8326	3.8527	3.2028	2.6438	2.5596	3.1271	1.7966		3.1184	2.5500	3.1915	2.6366
H14	4.2703	5.5528	2.8306	2.2004	1.1146	2.2114	2.5602	4.5021	4.8509	3.1675	2.6099	2.5500	3.1184		1.7934	2.5704	3.1361
H15	4.2703	5.5528	2.8306	2.2004	1.1146	2.2114	2.5602	4.8509	4.5021	2.6099	3.1675	3.1184	2.5500	1.7934		3.1361	2.5704
H16	5.3329	7.0660	4.3276	2.8656	2.2207	1.1123	1.8013	5.2804	5.5819	4.8633	4.5186	2.6366	3.1915	2.5704	3.1361		1.8000
H17	5.3329	7.0660	4.3276	2.8656	2.2207	1.1123	1.8013	5.5819	5.2804	4.5186	4.8633	3.1915	2.6366	3.1361	2.5704	1.8000

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	110.984	C1	C3	H10	109.552
C1	C3	H11	109.552	Cl2	C1	C3	111.056
Cl2	C1	H8	105.561	Cl2	C1	H9	105.561
C3	C1	H8	111.900	C3	C1	H9	111.900
C3	C4	C5	112.382	C3	C4	H12	109.470
C3	C4	H13	109.470	C4	C3	H10	109.513
C4	C3	H11	109.513	C4	C5	C6	112.281
C4	C5	H14	108.900	C4	C5	H15	108.900
C5	C4	H12	109.116	C5	C4	H13	109.116
C5	C6	H7	111.109	C5	C6	H16	110.598
C5	C6	H17	110.598	C6	C5	H14	109.742
C6	C5	H15	109.742	H7	C6	H16	108.202
H7	C6	H17	108.202	H8	C1	H9	110.498
H10	C3	H11	107.662	H12	C4	H13	107.147
H14	C5	H15	107.135	H16	C6	H17	108.025

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-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/CEP-31G

States and conformations

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