CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-651.987717
Energy at 298.15K	-651.999778
Nuclear repulsion energy	283.561611

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 LSDA/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3013	17.88
2	A'	3017	2963	15.93
3	A'	2989	2935	11.30
4	A'	2981	2927	25.00
5	A'	2974	2920	13.55
6	A'	2954	2901	6.00
7	A'	1506	1479	16.30
8	A'	1495	1468	9.39
9	A'	1483	1456	2.38
10	A'	1477	1451	0.16
11	A'	1472	1445	2.25
12	A'	1405	1379	13.39
13	A'	1353	1329	1.07
14	A'	1343	1319	11.63
15	A'	1296	1272	19.62
16	A'	1243	1220	2.89
17	A'	1130	1110	9.96
18	A'	1084	1064	0.11
19	A'	1066	1047	12.22
20	A'	1025	1006	4.77
21	A'	914	898	2.58
22	A'	735	722	40.23
23	A'	455	447	3.71
24	A'	346	340	0.92
25	A'	263	259	2.35
26	A'	118	116	1.11
27	A"	3081	3025	9.93
28	A"	3059	3004	30.63
29	A"	3039	2984	9.25
30	A"	3017	2963	6.68
31	A"	2989	2935	1.68
32	A"	1503	1476	14.58
33	A"	1321	1297	1.24
34	A"	1314	1290	0.08
35	A"	1281	1258	0.50
36	A"	1213	1191	0.00
37	A"	1101	1081	1.89
38	A"	974	956	0.12
39	A"	844	828	3.72
40	A"	766	752	0.58
41	A"	743	729	11.58
42	A"	260	255	0.00
43	A"	160	157	0.39
44	A"	108	106	0.32
45	A"	73	71	1.24

Unscaled Zero Point Vibrational Energy (zpe) 33017.2 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 32422.9 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 LSDA/3-21G*

A	B	C
0.49355	0.02666	0.02592

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.483	0.087	0.000
Cl2	-2.439	1.615	0.000
C3	0.000	0.376	0.000
C4	0.806	-0.918	0.000
C5	2.307	-0.658	0.000
C6	3.102	-1.955	0.000
H7	4.190	-1.767	0.000
H8	-1.778	-0.481	0.899
H9	-1.778	-0.481	-0.899
H10	0.257	0.979	-0.892
H11	0.257	0.979	0.892
H12	0.541	-1.524	0.892
H13	0.541	-1.524	-0.892
H14	2.567	-0.051	0.890
H15	2.567	-0.051	-0.890
H16	2.857	-2.559	0.894
H17	2.857	-2.559	-0.894

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8027	1.5108	2.4994	3.8620	5.0191	5.9679	1.1033	1.1033	2.1491	2.1491	2.7358	2.7358	4.1488	4.1488	5.1604	5.1604
Cl2	1.8027		2.7358	4.1164	5.2620	6.5918	7.4419	2.3740	2.3740	2.9100	2.9100	4.4190	4.4190	5.3507	5.3507	6.8018	6.8018
C3	1.5108	2.7358		1.5242	2.5278	3.8804	4.7061	2.1687	2.1687	1.1072	1.1072	2.1671	2.1671	2.7503	2.7503	4.1919	4.1919
C4	2.4994	4.1164	1.5242		1.5233	2.5198	3.4890	2.7705	2.7705	2.1672	2.1672	1.1100	1.1100	2.1555	2.1555	2.7744	2.7744
C5	3.8620	5.2620	2.5278	1.5233		1.5219	2.1856	4.1863	4.1863	2.7711	2.7711	2.1592	2.1592	1.1083	1.1083	2.1713	2.1713
C6	5.0191	6.5918	3.8804	2.5198	1.5219		1.1039	5.1768	5.1768	4.1838	4.1838	2.7459	2.7459	2.1693	2.1693	1.1057	1.1057
H7	5.9679	7.4419	4.7061	3.4890	2.1856	1.1039		6.1708	6.1708	4.8795	4.8795	3.7639	3.7639	2.5242	2.5242	1.7893	1.7893
H8	1.1033	2.3740	2.1687	2.7705	4.1863	5.1768	6.1708		1.7984	3.0789	2.5041	2.5430	3.1103	4.3663	4.7186	5.0794	5.3865
H9	1.1033	2.3740	2.1687	2.7705	4.1863	5.1768	6.1708	1.7984		2.5041	3.0789	3.1103	2.5430	4.7186	4.3663	5.3865	5.0794
H10	2.1491	2.9100	1.1072	2.1672	2.7711	4.1838	4.8795	3.0789	2.5041		1.7844	3.0867	2.5190	3.0944	2.5296	4.7399	4.3907
H11	2.1491	2.9100	1.1072	2.1672	2.7711	4.1838	4.8795	2.5041	3.0789	1.7844		2.5190	3.0867	2.5296	3.0944	4.3907	4.7399
H12	2.7358	4.4190	2.1671	1.1100	2.1592	2.7459	3.7639	2.5430	3.1103	3.0867	2.5190		1.7834	2.5047	3.0738	2.5365	3.1018
H13	2.7358	4.4190	2.1671	1.1100	2.1592	2.7459	3.7639	3.1103	2.5430	2.5190	3.0867	1.7834		3.0738	2.5047	3.1018	2.5365
H14	4.1488	5.3507	2.7503	2.1555	1.1083	2.1693	2.5242	4.3663	4.7186	3.0944	2.5296	2.5047	3.0738		1.7801	2.5246	3.0911
H15	4.1488	5.3507	2.7503	2.1555	1.1083	2.1693	2.5242	4.7186	4.3663	2.5296	3.0944	3.0738	2.5047	1.7801		3.0911	2.5246
H16	5.1604	6.8018	4.1919	2.7744	2.1713	1.1057	1.7893	5.0794	5.3865	4.7399	4.3907	2.5365	3.1018	2.5246	3.0911		1.7872
H17	5.1604	6.8018	4.1919	2.7744	2.1713	1.1057	1.7893	5.3865	5.0794	4.3907	4.7399	3.1018	2.5365	3.0911	2.5246	1.7872

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	110.876	C1	C3	H10	109.380
C1	C3	H11	109.380	Cl2	C1	C3	111.004
Cl2	C1	H8	107.085	Cl2	C1	H9	107.085
C3	C1	H8	111.160	C3	C1	H9	111.160
C3	C4	C5	112.085	C3	C4	H12	109.706
C3	C4	H13	109.706	C4	C3	H10	109.878
C4	C3	H11	109.878	C4	C5	C6	111.677
C4	C5	H14	108.960	C4	C5	H15	108.960
C5	C4	H12	109.153	C5	C4	H13	109.153
C5	C6	H7	111.695	C5	C6	H16	110.444
C5	C6	H17	110.444	C6	C5	H14	110.133
C6	C5	H15	110.133	H7	C6	H16	108.151
H7	C6	H17	108.151	H8	C1	H9	109.174
H10	C3	H11	107.378	H12	C4	H13	106.896
H14	C5	H15	106.847	H16	C6	H17	107.831

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.540
2	Cl	-0.052
3	C	-0.423
4	C	-0.403
5	C	-0.425
6	C	-0.627
7	H	0.216
8	H	0.260
9	H	0.260
10	H	0.232
11	H	0.232
12	H	0.209
13	H	0.209
14	H	0.214
15	H	0.214
16	H	0.212
17	H	0.212

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

	x	y	z	Total
	1.602	-1.823	0.000	2.427
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.059	3.947	0.000
y	3.947	-48.658	0.000
z	0.000	0.000	-45.633

Traceless
	x	y	z
x	-2.913	3.947	0.000
y	3.947	-0.812	0.000
z	0.000	0.000	3.726

Polar
3z²-r²	7.451
x²-y²	-1.401
xy	3.947
xz	0.000
yz	0.000

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

	x	y	z
x	10.590	-1.963	0.000
y	-1.963	9.448	0.000
z	0.000	0.000	7.596

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/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: LSDA/3-21G*

States and conformations

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