CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-210.394150
Energy at 298.15K	-210.406455
Nuclear repulsion energy	219.366265

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3315	2983	36.69
2	A'	3274	2946	77.73
3	A'	3232	2909	33.88
4	A'	3199	2879	21.18
5	A'	3191	2871	105.92
6	A'	3185	2866	17.74
7	A'	1664	1497	14.19
8	A'	1654	1488	1.00
9	A'	1649	1484	0.93
10	A'	1645	1481	2.04
11	A'	1638	1474	2.92
12	A'	1568	1411	6.69
13	A'	1543	1388	0.32
14	A'	1518	1366	15.24
15	A'	1458	1312	27.39
16	A'	1397	1257	9.58
17	A'	1235	1111	4.46
18	A'	1154	1038	0.16
19	A'	1143	1028	7.61
20	A'	1087	978	0.18
21	A'	977	879	1.77
22	A'	713	642	76.82
23	A'	477	429	6.74
24	A'	364	327	2.94
25	A'	269	242	4.24
26	A'	124	111	2.39
27	A"	3397	3057	24.73
28	A"	3289	2960	93.01
29	A"	3274	2946	87.70
30	A"	3243	2918	20.16
31	A"	3221	2898	3.60
32	A"	1647	1482	10.23
33	A"	1451	1306	1.22
34	A"	1448	1303	0.50
35	A"	1408	1267	0.27
36	A"	1347	1212	0.01
37	A"	1205	1084	0.22
38	A"	1066	959	0.11
39	A"	931	838	1.01
40	A"	842	758	0.23
41	A"	807	727	5.63
42	A"	252	226	0.00
43	A"	152	137	0.84
44	A"	108	97	0.41
45	A"	68	61	2.52

Unscaled Zero Point Vibrational Energy (zpe) 35912.9 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 32318.0 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 HF/LANL2DZ

A	B	C
0.49213	0.02571	0.02499

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.615	-1.274	0.000
Cl2	1.771	-3.148	0.000
C3	0.150	-0.860	0.000
C4	0.000	0.673	0.000
C5	-1.473	1.118	0.000
C6	-1.631	2.646	0.000
H7	-2.678	2.930	0.000
H8	2.140	-0.957	0.884
H9	2.140	-0.957	-0.884
H10	-0.341	-1.277	-0.871
H11	-0.341	-1.277	0.871
H12	0.499	1.089	0.872
H13	0.499	1.089	-0.872
H14	-1.972	0.702	0.871
H15	-1.972	0.702	-0.871
H16	-1.168	3.087	0.877
H17	-1.168	3.087	-0.877

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8802	1.5232	2.5300	3.9060	5.0900	6.0092	1.0760	1.0760	2.1422	2.1422	2.7555	2.7555	4.1875	4.1875	5.2469	5.2469
Cl2	1.8802		2.8041	4.2113	5.3587	6.7189	7.5324	2.3915	2.3915	2.9533	2.9533	4.5091	4.5091	5.4398	5.4398	6.9479	6.9479
C3	1.5232	2.8041		1.5403	2.5580	3.9324	4.7288	2.1799	2.1799	1.0837	1.0837	2.1640	2.1640	2.7750	2.7750	4.2522	4.2522
C4	2.5300	4.2113	1.5403		1.5384	2.5600	3.5024	2.8313	2.8313	2.1629	2.1629	1.0876	1.0876	2.1562	2.1562	2.8211	2.8211
C5	3.9060	5.3587	2.5580	1.5384		1.5367	2.1767	4.2585	4.2585	2.7880	2.7880	2.1562	2.1562	1.0866	1.0866	2.1772	2.1772
C6	5.0900	6.7189	3.9324	2.5600	1.5367		1.0848	5.2898	5.2898	4.2205	4.2205	2.7788	2.7788	2.1574	2.1574	1.0857	1.0857
H7	6.0092	7.5324	4.7288	3.5024	2.1767	1.0848		6.2531	6.2531	4.8907	4.8907	3.7740	3.7740	2.4943	2.4943	1.7539	1.7539
H8	1.0760	2.3915	2.1799	2.8313	4.2585	5.2898	6.2531		1.7687	3.0565	2.5018	2.6227	3.1565	4.4340	4.7688	5.2236	5.5127
H9	1.0760	2.3915	2.1799	2.8313	4.2585	5.2898	6.2531	1.7687		2.5018	3.0565	3.1565	2.6227	4.7688	4.4340	5.5127	5.2236
H10	2.1422	2.9533	1.0837	2.1629	2.7880	4.2205	4.8907	3.0565	2.5018		1.7430	3.0571	2.5111	3.1002	2.5643	4.7730	4.4410
H11	2.1422	2.9533	1.0837	2.1629	2.7880	4.2205	4.8907	2.5018	3.0565	1.7430		2.5111	3.0571	2.5643	3.1002	4.4410	4.7730
H12	2.7555	4.5091	2.1640	1.0876	2.1562	2.7788	3.7740	2.6227	3.1565	3.0571	2.5111		1.7442	2.5015	3.0488	2.6012	3.1348
H13	2.7555	4.5091	2.1640	1.0876	2.1562	2.7788	3.7740	3.1565	2.6227	2.5111	3.0571	1.7442		3.0488	2.5015	3.1348	2.6012
H14	4.1875	5.4398	2.7750	2.1562	1.0866	2.1574	2.4943	4.4340	4.7688	3.1002	2.5643	2.5015	3.0488		1.7416	2.5169	3.0644
H15	4.1875	5.4398	2.7750	2.1562	1.0866	2.1574	2.4943	4.7688	4.4340	2.5643	3.1002	3.0488	2.5015	1.7416		3.0644	2.5169
H16	5.2469	6.9479	4.2522	2.8211	2.1772	1.0857	1.7539	5.2236	5.5127	4.7730	4.4410	2.6012	3.1348	2.5169	3.0644		1.7548
H17	5.2469	6.9479	4.2522	2.8211	2.1772	1.0857	1.7539	5.5127	5.2236	4.4410	4.7730	3.1348	2.6012	3.0644	2.5169	1.7548

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	111.345	C1	C3	H10	109.361
C1	C3	H11	109.361	Cl2	C1	C3	110.516
Cl2	C1	H8	104.694	Cl2	C1	H9	104.694
C3	C1	H8	112.879	C3	C1	H9	112.879
C3	C4	C5	112.370	C3	C4	H12	109.660
C3	C4	H13	109.660	C4	C3	H10	109.806
C4	C3	H11	109.806	C4	C5	C6	112.712
C4	C5	H14	109.244	C4	C5	H15	109.244
C5	C4	H12	109.183	C5	C4	H13	109.183
C5	C6	H7	111.097	C5	C6	H16	111.075
C5	C6	H17	111.075	C6	C5	H14	109.459
C6	C5	H15	109.459	H7	C6	H16	107.810
H7	C6	H17	107.810	H8	C1	H9	110.551
H10	C3	H11	107.063	H12	C4	H13	106.616
H14	C5	H15	106.532	H16	C6	H17	107.821

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.439
2	Cl	-0.165
3	C	-0.228
4	C	-0.268
5	C	-0.259
6	C	-0.561
7	H	0.181
8	H	0.221
9	H	0.221
10	H	0.178
11	H	0.178
12	H	0.149
13	H	0.149
14	H	0.155
15	H	0.155
16	H	0.166
17	H	0.166

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

	x	y	z	Total
	-0.777	3.275	0.000	3.366
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.238	6.126	0.000
y	6.126	-59.931	0.000
z	0.000	0.000	-45.123

Traceless
	x	y	z
x	5.289	6.126	0.000
y	6.126	-13.751	0.000
z	0.000	0.000	8.461

Polar
3z²-r²	16.923
x²-y²	12.693
xy	6.126
xz	0.000
yz	0.000

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

	x	y	z
x	7.891	-1.384	0.000
y	-1.384	11.095	0.000
z	0.000	0.000	6.873

<r²> (average value of r²) Å²

<r²>	305.512
(<r²>)^1/2	17.479

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

using model chemistry: HF/LANL2DZ

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: HF/LANL2DZ

States and conformations

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