CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-657.490070
Energy at 298.15K	-657.502063
HF Energy	-657.490070
Nuclear repulsion energy	282.467066

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	2990	42.78
2	A'	3074	2976	25.59
3	A'	3033	2937	24.82
4	A'	3020	2924	41.37
5	A'	3014	2918	30.92
6	A'	3000	2905	9.48
7	A'	1522	1474	6.69
8	A'	1512	1464	0.16
9	A'	1501	1453	1.01
10	A'	1497	1449	0.47
11	A'	1494	1446	0.15
12	A'	1422	1377	1.49
13	A'	1394	1350	0.18
14	A'	1368	1325	14.56
15	A'	1313	1272	10.12
16	A'	1249	1209	12.71
17	A'	1128	1093	1.21
18	A'	1059	1025	0.39
19	A'	1044	1011	7.55
20	A'	1008	976	0.33
21	A'	899	871	1.16
22	A'	723	700	50.92
23	A'	435	421	3.79
24	A'	332	321	0.75
25	A'	252	244	2.09
26	A'	114	110	1.32
27	A"	3131	3032	18.01
28	A"	3084	2986	75.52
29	A"	3073	2975	16.49
30	A"	3046	2950	15.97
31	A"	3022	2926	2.14
32	A"	1512	1464	6.25
33	A"	1334	1292	0.44
34	A"	1326	1284	0.40
35	A"	1289	1248	0.10
36	A"	1225	1187	0.10
37	A"	1100	1065	0.60
38	A"	964	933	0.02
39	A"	835	808	0.75
40	A"	753	729	0.09
41	A"	729	705	3.93
42	A"	246	238	0.00
43	A"	154	149	0.41
44	A"	104	101	0.40
45	A"	73	71	1.23

Unscaled Zero Point Vibrational Energy (zpe) 33245.9 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 32192.0 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/cc-pVTZ

A	B	C
0.50104	0.02617	0.02546

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.495	0.105	0.000
Cl2	-2.453	1.639	0.000
C3	0.000	0.376	0.000
C4	0.807	-0.927	0.000
C5	2.319	-0.688	0.000
C6	3.127	-1.987	0.000
H7	4.200	-1.785	0.000
H8	-1.806	-0.444	0.887
H9	-1.806	-0.444	-0.887
H10	0.255	0.974	-0.879
H11	0.255	0.974	0.879
H12	0.537	-1.526	0.878
H13	0.537	-1.526	-0.878
H14	2.588	-0.089	0.877
H15	2.588	-0.089	-0.877
H16	2.900	-2.590	0.883
H17	2.900	-2.590	-0.883

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8084	1.5196	2.5230	3.8959	5.0731	6.0007	1.0888	1.0888	2.1430	2.1430	2.7496	2.7496	4.1809	4.1809	5.2309	5.2309
Cl2	1.8084		2.7586	4.1487	5.3090	6.6540	7.4822	2.3547	2.3547	2.9235	2.9235	4.4414	4.4414	5.4005	5.4005	6.8789	6.8789
C3	1.5196	2.7586		1.5333	2.5518	3.9193	4.7237	2.1734	2.1734	1.0932	1.0932	2.1627	2.1627	2.7720	2.7720	4.2417	4.2417
C4	2.5230	4.1487	1.5333		1.5312	2.5502	3.4999	2.8018	2.8018	2.1664	2.1664	1.0960	1.0960	2.1548	2.1548	2.8154	2.8154
C5	3.8959	5.3090	2.5518	1.5312		1.5296	2.1775	4.2270	4.2270	2.7920	2.7920	2.1559	2.1559	1.0948	1.0948	2.1765	2.1765
C6	5.0731	6.6540	3.9193	2.5502	1.5296		1.0922	5.2442	5.2442	4.2174	4.2174	2.7727	2.7727	2.1584	2.1584	1.0932	1.0932
H7	6.0007	7.4822	4.7237	3.4999	2.1775	1.0922		6.2179	6.2179	4.8938	4.8938	3.7754	3.7754	2.4984	2.4984	1.7658	1.7658
H8	1.0888	2.3547	2.1734	2.8018	4.2270	5.2442	6.2179		1.7744	3.0629	2.5026	2.5812	3.1269	4.4089	4.7485	5.1727	5.4671
H9	1.0888	2.3547	2.1734	2.8018	4.2270	5.2442	6.2179	1.7744		2.5026	3.0629	3.1269	2.5812	4.7485	4.4089	5.4671	5.1727
H10	2.1430	2.9235	1.0932	2.1664	2.7920	4.2174	4.8938	3.0629	2.5026		1.7577	3.0685	2.5160	3.1074	2.5640	4.7757	4.4389
H11	2.1430	2.9235	1.0932	2.1664	2.7920	4.2174	4.8938	2.5026	3.0629	1.7577		2.5160	3.0685	2.5640	3.1074	4.4389	4.7757
H12	2.7496	4.4414	2.1627	1.0960	2.1559	2.7727	3.7754	2.5812	3.1269	3.0685	2.5160		1.7554	2.5038	3.0572	2.5916	3.1330
H13	2.7496	4.4414	2.1627	1.0960	2.1559	2.7727	3.7754	3.1269	2.5812	2.5160	3.0685	1.7554		3.0572	2.5038	3.1330	2.5916
H14	4.1809	5.4005	2.7720	2.1548	1.0948	2.1584	2.4984	4.4089	4.7485	3.1074	2.5640	2.5038	3.0572		1.7531	2.5205	3.0738
H15	4.1809	5.4005	2.7720	2.1548	1.0948	2.1584	2.4984	4.7485	4.4089	2.5640	3.1074	3.0572	2.5038	1.7531		3.0738	2.5205
H16	5.2309	6.8789	4.2417	2.8154	2.1765	1.0932	1.7658	5.1727	5.4671	4.7757	4.4389	2.5916	3.1330	2.5205	3.0738		1.7656
H17	5.2309	6.8789	4.2417	2.8154	2.1765	1.0932	1.7658	5.4671	5.1727	4.4389	4.7757	3.1330	2.5916	3.0738	2.5205	1.7656

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	111.461	C1	C3	H10	109.116
C1	C3	H11	109.116	Cl2	C1	C3	111.676
Cl2	C1	H8	106.050	Cl2	C1	H9	106.050
C3	C1	H8	111.798	C3	C1	H9	111.798
C3	C4	C5	112.753	C3	C4	H12	109.558
C3	C4	H13	109.558	C4	C3	H10	110.013
C4	C3	H11	110.013	C4	C5	C6	112.857
C4	C5	H14	109.152	C4	C5	H15	109.152
C5	C4	H12	109.175	C5	C4	H13	109.175
C5	C6	H7	111.216	C5	C6	H16	111.074
C5	C6	H17	111.074	C6	C5	H14	109.545
C6	C5	H15	109.545	H7	C6	H16	107.804
H7	C6	H17	107.804	H8	C1	H9	109.146
H10	C3	H11	107.010	H12	C4	H13	106.421
H14	C5	H15	106.380	H16	C6	H17	107.708

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.055
2	Cl	-0.209
3	C	-0.100
4	C	-0.107
5	C	-0.100
6	C	-0.229
7	H	0.077
8	H	0.099
9	H	0.099
10	H	0.077
11	H	0.077
12	H	0.056
13	H	0.056
14	H	0.061
15	H	0.061
16	H	0.069
17	H	0.069

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.602	-1.794	0.000	2.405
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.961	-2.332	0.000
y	-2.332	11.454	0.000
z	0.000	0.000	8.964

<r²> (average value of r²) Å²

<r²>	405.606
(<r²>)^1/2	20.140

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

using model chemistry: TPSSh/cc-pVTZ

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: TPSSh/cc-pVTZ

States and conformations

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