CCCBDB calculation results Page

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

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-655.236095
Energy at 298.15K	-655.248465
HF Energy	-655.236095
Nuclear repulsion energy	283.301501

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	2948	31.95
2	A'	3265	2934	57.41
3	A'	3221	2894	28.62
4	A'	3200	2875	31.56
5	A'	3194	2870	50.87
6	A'	3183	2860	13.66
7	A'	1657	1489	3.81
8	A'	1648	1481	0.09
9	A'	1640	1473	2.44
10	A'	1637	1471	0.50
11	A'	1634	1468	0.09
12	A'	1568	1409	1.06
13	A'	1562	1404	2.25
14	A'	1519	1365	23.69
15	A'	1456	1308	16.61
16	A'	1379	1239	14.21
17	A'	1227	1103	1.64
18	A'	1136	1021	0.17
19	A'	1124	1010	4.20
20	A'	1086	976	0.06
21	A'	973	874	1.94
22	A'	795	715	68.45
23	A'	483	434	3.89
24	A'	368	330	1.37
25	A'	278	250	2.26
26	A'	126	113	1.60
27	A"	3342	3003	21.76
28	A"	3265	2934	124.35
29	A"	3259	2928	5.64
30	A"	3227	2899	18.42
31	A"	3205	2879	2.58
32	A"	1644	1477	5.45
33	A"	1459	1311	0.79
34	A"	1452	1305	0.56
35	A"	1411	1268	0.13
36	A"	1341	1205	0.15
37	A"	1221	1097	0.51
38	A"	1056	949	0.00
39	A"	915	822	0.55
40	A"	819	736	0.03
41	A"	788	708	2.46
42	A"	263	236	0.00
43	A"	161	145	0.67
44	A"	110	99	0.24
45	A"	73	65	1.69

Unscaled Zero Point Vibrational Energy (zpe) 35824.7 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 32188.5 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 HF/6-31G*

A	B	C
0.50608	0.02626	0.02555

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.496	0.106	0.000
Cl2	-2.451	1.631	0.000
C3	0.000	0.379	0.000
C4	0.806	-0.923	0.000
C5	2.317	-0.684	0.000
C6	3.124	-1.982	0.000
H7	4.191	-1.780	0.000
H8	-1.802	-0.442	0.878
H9	-1.802	-0.442	-0.878
H10	0.254	0.973	-0.872
H11	0.254	0.973	0.872
H12	0.538	-1.518	0.871
H13	0.538	-1.518	-0.871
H14	2.587	-0.090	0.870
H15	2.587	-0.090	-0.870
H16	2.901	-2.582	0.877
H17	2.901	-2.582	-0.877

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7992	1.5203	2.5216	3.8942	5.0698	5.9909	1.0795	1.0795	2.1382	2.1382	2.7442	2.7442	4.1791	4.1791	5.2281	5.2281
Cl2	1.7992		2.7521	4.1390	5.3004	6.6431	7.4659	2.3427	2.3427	2.9166	2.9166	4.4276	4.4276	5.3944	5.3944	6.8678	6.8678
C3	1.5203	2.7521		1.5313	2.5495	3.9157	4.7139	2.1660	2.1660	1.0855	1.0855	2.1552	2.1552	2.7696	2.7696	4.2374	4.2374
C4	2.5216	4.1390	1.5313		1.5301	2.5483	3.4911	2.7939	2.7939	2.1591	2.1591	1.0886	1.0886	2.1501	2.1501	2.8129	2.8129
C5	3.8942	5.3004	2.5495	1.5301		1.5280	2.1701	4.2190	4.2190	2.7868	2.7868	2.1500	2.1500	1.0876	1.0876	2.1713	2.1713
C6	5.0698	6.6431	3.9157	2.5483	1.5280		1.0853	5.2355	5.2355	4.2109	4.2109	2.7687	2.7687	2.1502	2.1502	1.0863	1.0863
H7	5.9909	7.4659	4.7139	3.4911	2.1701	1.0853		6.2027	6.2027	4.8825	4.8825	3.7647	3.7647	2.4866	2.4866	1.7538	1.7538
H8	1.0795	2.3427	2.1660	2.7939	4.2190	5.2355	6.2027		1.7564	3.0481	2.4953	2.5751	3.1132	4.4031	4.7376	5.1676	5.4576
H9	1.0795	2.3427	2.1660	2.7939	4.2190	5.2355	6.2027	1.7564		2.4953	3.0481	3.1132	2.5751	4.7376	4.4031	5.4576	5.1676
H10	2.1382	2.9166	1.0855	2.1591	2.7868	4.2109	4.8825	3.0481	2.4953		1.7445	3.0536	2.5069	3.1005	2.5644	4.7658	4.4331
H11	2.1382	2.9166	1.0855	2.1591	2.7868	4.2109	4.8825	2.4953	3.0481	1.7445		2.5069	3.0536	2.5644	3.1005	4.4331	4.7658
H12	2.7442	4.4276	2.1552	1.0886	2.1500	2.7687	3.7647	2.5751	3.1132	3.0536	2.5069		1.7428	2.4976	3.0450	2.5926	3.1271
H13	2.7442	4.4276	2.1552	1.0886	2.1500	2.7687	3.7647	3.1132	2.5751	2.5069	3.0536	1.7428		3.0450	2.4976	3.1271	2.5926
H14	4.1791	5.3944	2.7696	2.1501	1.0876	2.1502	2.4866	4.4031	4.7376	3.1005	2.5644	2.4976	3.0450		1.7409	2.5118	3.0599
H15	4.1791	5.3944	2.7696	2.1501	1.0876	2.1502	2.4866	4.7376	4.4031	2.5644	3.1005	3.0450	2.4976	1.7409		3.0599	2.5118
H16	5.2281	6.8678	4.2374	2.8129	2.1713	1.0863	1.7538	5.1676	5.4576	4.7658	4.4331	2.5926	3.1271	2.5118	3.0599		1.7543
H17	5.2281	6.8678	4.2374	2.8129	2.1713	1.0863	1.7538	5.4576	5.1676	4.4331	4.7658	3.1271	2.5926	3.0599	2.5118	1.7543

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	111.443	C1	C3	H10	109.144
C1	C3	H11	109.144	Cl2	C1	C3	111.733
Cl2	C1	H8	106.236	Cl2	C1	H9	106.236
C3	C1	H8	111.723	C3	C1	H9	111.723
C3	C4	C5	112.773	C3	C4	H12	109.535
C3	C4	H13	109.535	C4	C3	H10	110.028
C4	C3	H11	110.028	C4	C5	C6	112.876
C4	C5	H14	109.280	C4	C5	H15	109.280
C5	C4	H12	109.217	C5	C4	H13	109.217
C5	C6	H7	111.148	C5	C6	H16	111.183
C5	C6	H17	111.183	C6	C5	H14	109.430
C6	C5	H15	109.430	H7	C6	H16	107.726
H7	C6	H17	107.726	H8	C1	H9	108.884
H10	C3	H11	106.941	H12	C4	H13	106.358
H14	C5	H15	106.333	H16	C6	H17	107.704

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.383
2	Cl	-0.114
3	C	-0.311
4	C	-0.315
5	C	-0.304
6	C	-0.480
7	H	0.166
8	H	0.212
9	H	0.212
10	H	0.182
11	H	0.182
12	H	0.158
13	H	0.158
14	H	0.160
15	H	0.160
16	H	0.159
17	H	0.159

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

	x	y	Total
	1.698	-1.976	2.605
CHELPG	1.670	-2.051	2.645
AIM	-0.334	0.241	0.412
ESP	1.685	-2.036	2.643

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.683	4.860	-0.003
y	4.860	-50.069	0.000
z	-0.003	0.000	-46.063

Traceless
	x	y	z
x	-3.617	4.860	-0.003
y	4.860	-1.196	0.000
z	-0.003	0.000	4.813

Polar
3z²-r²	9.625
x²-y²	-1.614
xy	4.860
xz	-0.003
yz	0.000

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

	x	y	z
x	10.160	-1.798	0.001
y	-1.798	9.389	-0.001
z	0.001	-0.001	7.620

<r²> (average value of r²) Å²

<r²>	404.647
(<r²>)^1/2	20.116

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

using model chemistry: HF/6-31G*

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: HF/6-31G*

States and conformations

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