CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-657.405322
Energy at 298.15K	-657.417297
HF Energy	-657.405322
Nuclear repulsion energy	282.006888

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	2995	40.50
2	A'	3082	2974	23.67
3	A'	3044	2937	23.43
4	A'	3029	2923	38.57
5	A'	3023	2917	33.47
6	A'	3009	2903	10.68
7	A'	1523	1470	3.03
8	A'	1513	1460	0.06
9	A'	1501	1448	0.87
10	A'	1497	1444	0.53
11	A'	1493	1441	0.10
12	A'	1422	1372	0.74
13	A'	1396	1347	0.21
14	A'	1368	1320	17.24
15	A'	1312	1266	9.70
16	A'	1245	1201	18.49
17	A'	1127	1088	0.96
18	A'	1063	1026	0.32
19	A'	1046	1010	6.93
20	A'	1011	975	0.57
21	A'	901	869	1.22
22	A'	730	705	51.78
23	A'	436	421	3.88
24	A'	332	321	0.81
25	A'	252	244	2.14
26	A'	114	110	1.30
27	A"	3145	3035	17.83
28	A"	3100	2992	68.72
29	A"	3088	2980	18.63
30	A"	3061	2954	18.44
31	A"	3036	2930	2.40
32	A"	1514	1461	5.03
33	A"	1334	1288	0.58
34	A"	1325	1279	0.34
35	A"	1288	1243	0.15
36	A"	1225	1182	0.07
37	A"	1098	1060	0.66
38	A"	962	928	0.01
39	A"	833	804	0.87
40	A"	751	725	0.08
41	A"	728	702	4.00
42	A"	248	239	0.00
43	A"	154	149	0.43
44	A"	105	101	0.36
45	A"	73	71	1.29

Unscaled Zero Point Vibrational Energy (zpe) 33319.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 32153.5 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 TPSSh/6-31G(2df,p)

A	B	C
0.49870	0.02610	0.02539

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.497	0.107	0.000
Cl2	-2.447	1.651	0.000
C3	0.000	0.376	0.000
C4	0.803	-0.933	0.000
C5	2.319	-0.696	0.000
C6	3.124	-1.999	0.000
H7	4.200	-1.799	0.000
H8	-1.819	-0.437	0.890
H9	-1.819	-0.437	-0.890
H10	0.259	0.975	-0.880
H11	0.259	0.975	0.880
H12	0.530	-1.533	0.879
H13	0.530	-1.533	-0.879
H14	2.590	-0.095	0.878
H15	2.590	-0.095	-0.878
H16	2.896	-2.604	0.884
H17	2.896	-2.604	-0.884

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8123	1.5212	2.5249	3.8998	5.0784	6.0080	1.0915	1.0915	2.1478	2.1478	2.7521	2.7521	4.1854	4.1854	5.2378	5.2378
Cl2	1.8123		2.7594	4.1524	5.3125	6.6600	7.4894	2.3551	2.3551	2.9248	2.9248	4.4469	4.4469	5.4031	5.4031	6.8874	6.8874
C3	1.5212	2.7594		1.5358	2.5546	3.9239	4.7300	2.1818	2.1818	1.0961	1.0961	2.1677	2.1677	2.7750	2.7750	4.2485	4.2485
C4	2.5249	4.1524	1.5358		1.5338	2.5535	3.5055	2.8128	2.8128	2.1711	2.1711	1.0990	1.0990	2.1598	2.1598	2.8203	2.8203
C5	3.8998	5.3125	2.5546	1.5338		1.5313	2.1810	4.2399	4.2399	2.7950	2.7950	2.1619	2.1619	1.0979	1.0979	2.1810	2.1810
C6	5.0784	6.6600	3.9239	2.5535	1.5313		1.0947	5.2590	5.2590	4.2224	4.2224	2.7780	2.7780	2.1631	2.1631	1.0960	1.0960
H7	6.0080	7.4894	4.7300	3.5055	2.1810	1.0947		6.2347	6.2347	4.8997	4.8997	3.7833	3.7833	2.5034	2.5034	1.7698	1.7698
H8	1.0915	2.3551	2.1818	2.8128	4.2399	5.2590	6.2347		1.7793	3.0733	2.5124	2.5918	3.1377	4.4219	4.7621	5.1886	5.4835
H9	1.0915	2.3551	2.1818	2.8128	4.2399	5.2590	6.2347	1.7793		2.5124	3.0733	3.1377	2.5918	4.7621	4.4219	5.4835	5.1886
H10	2.1478	2.9248	1.0961	2.1711	2.7950	4.2224	4.8997	3.0733	2.5124		1.7606	3.0762	2.5235	3.1100	2.5652	4.7836	4.4461
H11	2.1478	2.9248	1.0961	2.1711	2.7950	4.2224	4.8997	2.5124	3.0733	1.7606		2.5235	3.0762	2.5652	3.1100	4.4461	4.7836
H12	2.7521	4.4469	2.1677	1.0990	2.1619	2.7780	3.7833	2.5918	3.1377	3.0762	2.5235		1.7580	2.5124	3.0658	2.5969	3.1391
H13	2.7521	4.4469	2.1677	1.0990	2.1619	2.7780	3.7833	3.1377	2.5918	2.5235	3.0762	1.7580		3.0658	2.5124	3.1391	2.5969
H14	4.1854	5.4031	2.7750	2.1598	1.0979	2.1631	2.5034	4.4219	4.7621	3.1100	2.5652	2.5124	3.0658		1.7559	2.5277	3.0814
H15	4.1854	5.4031	2.7750	2.1598	1.0979	2.1631	2.5034	4.7621	4.4219	2.5652	3.1100	3.0658	2.5124	1.7559		3.0814	2.5277
H16	5.2378	6.8874	4.2485	2.8203	2.1810	1.0960	1.7698	5.1886	5.4835	4.7836	4.4461	2.5969	3.1391	2.5277	3.0814		1.7690
H17	5.2378	6.8874	4.2485	2.8203	2.1810	1.0960	1.7698	5.4835	5.1886	4.4461	4.7836	3.1391	2.5969	3.0814	2.5277	1.7690

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	111.368	C1	C3	H10	109.216
C1	C3	H11	109.216	Cl2	C1	C3	111.441
Cl2	C1	H8	105.700	Cl2	C1	H9	105.700
C3	C1	H8	112.202	C3	C1	H9	112.202
C3	C4	C5	112.655	C3	C4	H12	109.601
C3	C4	H13	109.601	C4	C3	H10	110.036
C4	C3	H11	110.036	C4	C5	C6	112.830
C4	C5	H14	109.182	C4	C5	H15	109.182
C5	C4	H12	109.279	C5	C4	H13	109.279
C5	C6	H7	111.219	C5	C6	H16	111.143
C5	C6	H17	111.143	C6	C5	H14	109.613
C6	C5	H15	109.613	H7	C6	H16	107.777
H7	C6	H17	107.777	H8	C1	H9	109.194
H10	C3	H11	106.857	H12	C4	H13	106.219
H14	C5	H15	106.203	H16	C6	H17	107.613

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H11Cl (Pentane, 1-chloro-)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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