CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-48.538008
Energy at 298.15K	-48.550297
Nuclear repulsion energy	134.119218

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	2963	53.33
2	A'	3277	2942	90.10
3	A'	3244	2913	39.55
4	A'	3218	2890	16.49
5	A'	3210	2882	115.25
6	A'	3204	2877	15.74
7	A'	1638	1471	3.99
8	A'	1631	1465	0.17
9	A'	1625	1459	1.55
10	A'	1621	1456	0.25
11	A'	1617	1452	0.62
12	A'	1562	1403	0.08
13	A'	1546	1388	3.91
14	A'	1501	1348	27.75
15	A'	1433	1287	17.59
16	A'	1355	1216	21.36
17	A'	1216	1092	0.83
18	A'	1134	1019	0.19
19	A'	1122	1007	3.41
20	A'	1086	975	0.02
21	A'	966	867	1.75
22	A'	793	713	73.08
23	A'	474	426	3.64
24	A'	362	325	1.42
25	A'	273	246	2.41
26	A'	123	110	1.76
27	A"	3367	3024	46.65
28	A"	3294	2958	129.61
29	A"	3280	2945	86.41
30	A"	3253	2921	15.06
31	A"	3231	2902	5.33
32	A"	1626	1460	6.05
33	A"	1445	1297	0.57
34	A"	1436	1290	1.14
35	A"	1391	1249	0.26
36	A"	1309	1175	0.21
37	A"	1195	1073	0.56
38	A"	1036	930	0.01
39	A"	891	800	0.43
40	A"	798	717	0.04
41	A"	765	687	2.46
42	A"	260	233	0.00
43	A"	158	142	0.59
44	A"	109	98	0.27
45	A"	71	64	1.82

Unscaled Zero Point Vibrational Energy (zpe) 35721.2 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 32077.6 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/CEP-31G*

A	B	C
0.49742	0.02598	0.02527

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.432	1.305	0.000
Cl2	-1.450	3.117	0.000
C3	0.000	0.761	0.000
C4	0.010	-0.781	0.000
C5	1.437	-1.362	0.000
C6	1.444	-2.902	0.000
H7	2.464	-3.291	0.000
H8	-1.981	0.999	0.885
H9	-1.981	0.999	-0.885
H10	0.526	1.139	-0.878
H11	0.526	1.139	0.878
H12	-0.530	-1.150	0.877
H13	-0.530	-1.150	-0.877
H14	1.977	-0.995	0.876
H15	1.977	-0.995	-0.876
H16	0.935	-3.297	0.883
H17	0.935	-3.297	-0.883

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8118	1.5321	2.5360	3.9176	5.0967	6.0254	1.0851	1.0851	2.1522	2.1522	2.7593	2.7593	4.2050	4.2050	5.2501	5.2501
Cl2	1.8118		2.7662	4.1622	5.3290	6.6789	7.5087	2.3561	2.3561	2.9305	2.9305	4.4527	4.4527	5.4242	5.4242	6.8998	6.8998
C3	1.5321	2.7662		1.5422	2.5641	3.9380	4.7426	2.1823	2.1823	1.0905	1.0905	2.1690	2.1690	2.7859	2.7859	4.2572	4.2572
C4	2.5360	4.1622	1.5422		1.5408	2.5608	3.5105	2.8129	2.8129	2.1728	2.1728	1.0941	1.0941	2.1639	2.1639	2.8225	2.8225
C5	3.9176	5.3290	2.5641	1.5408		1.5400	2.1850	4.2470	4.2470	2.8029	2.8029	2.1635	2.1635	1.0929	1.0929	2.1849	2.1849
C6	5.0967	6.6789	3.9380	2.5608	1.5400		1.0916	5.2659	5.2659	4.2361	4.2361	2.7810	2.7810	2.1654	2.1654	1.0928	1.0928
H7	6.0254	7.5087	4.7426	3.5105	2.1850	1.0916		6.2402	6.2402	4.9142	4.9142	3.7833	3.7833	2.5050	2.5050	1.7657	1.7657
H8	1.0851	2.3561	2.1823	2.8129	4.2470	5.2659	6.2402		1.7693	3.0673	2.5103	2.5931	3.1349	4.4315	4.7686	5.1918	5.4844
H9	1.0851	2.3561	2.1823	2.8129	4.2470	5.2659	6.2402	1.7693		2.5103	3.0673	3.1349	2.5931	4.7686	4.4315	5.4844	5.1918
H10	2.1522	2.9305	1.0905	2.1728	2.8029	4.2361	4.9142	3.0673	2.5103		1.7557	3.0713	2.5206	3.1204	2.5806	4.7899	4.4546
H11	2.1522	2.9305	1.0905	2.1728	2.8029	4.2361	4.9142	2.5103	3.0673	1.7557		2.5206	3.0713	2.5806	3.1204	4.4546	4.7899
H12	2.7593	4.4527	2.1690	1.0941	2.1635	2.7810	3.7833	2.5931	3.1349	3.0713	2.5206		1.7540	2.5112	3.0628	2.5987	3.1385
H13	2.7593	4.4527	2.1690	1.0941	2.1635	2.7810	3.7833	3.1349	2.5931	2.5206	3.0713	1.7540		3.0628	2.5112	3.1385	2.5987
H14	4.2050	5.4242	2.7859	2.1639	1.0929	2.1654	2.5050	4.4315	4.7686	3.1204	2.5806	2.5112	3.0628		1.7527	2.5266	3.0787
H15	4.2050	5.4242	2.7859	2.1639	1.0929	2.1654	2.5050	4.7686	4.4315	2.5806	3.1204	3.0628	2.5112	1.7527		3.0787	2.5266
H16	5.2501	6.8998	4.2572	2.8225	2.1849	1.0928	1.7657	5.1918	5.4844	4.7899	4.4546	2.5987	3.1385	2.5266	3.0787		1.7655
H17	5.2501	6.8998	4.2572	2.8225	2.1849	1.0928	1.7657	5.4844	5.1918	4.4546	4.7899	3.1385	2.5987	3.0787	2.5266	1.7655

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	111.160	C1	C3	H10	109.133
C1	C3	H11	109.133	Cl2	C1	C3	111.355
Cl2	C1	H8	106.109	Cl2	C1	H9	106.109
C3	C1	H8	111.856	C3	C1	H9	111.856
C3	C4	C5	112.549	C3	C4	H12	109.551
C3	C4	H13	109.551	C4	C3	H10	110.053
C4	C3	H11	110.053	C4	C5	C6	112.447
C4	C5	H14	109.314	C4	C5	H15	109.314
C5	C4	H12	109.221	C5	C4	H13	109.221
C5	C6	H7	111.114	C5	C6	H16	111.039
C5	C6	H17	111.039	C6	C5	H14	109.489
C6	C5	H15	109.489	H7	C6	H16	107.866
H7	C6	H17	107.866	H8	C1	H9	109.238
H10	C3	H11	107.216	H12	C4	H13	106.569
H14	C5	H15	106.615	H16	C6	H17	107.766

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.145
2	Cl	-0.200
3	C	-0.103
4	C	-0.273
5	C	-0.083
6	C	-0.295
7	H	0.139
8	H	0.138
9	H	0.138
10	H	0.099
11	H	0.099
12	H	0.075
13	H	0.075
14	H	0.076
15	H	0.076
16	H	0.091
17	H	0.091

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

	x	y	z	Total
	0.445	-2.655	0.000	2.692
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.314	3.975	0.000
y	3.975	-56.776	0.000
z	0.000	0.000	-44.713

Traceless
	x	y	z
x	4.431	3.975	0.000
y	3.975	-11.262	0.000
z	0.000	0.000	6.831

Polar
3z²-r²	13.663
x²-y²	10.462
xy	3.975
xz	0.000
yz	0.000

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

	x	y	z
x	8.274	-1.341	0.000
y	-1.341	11.708	0.000
z	0.000	0.000	7.130

<r²> (average value of r²) Å²

<r²>	265.115
(<r²>)^1/2	16.282

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

using model chemistry: HF/CEP-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/CEP-31G*

States and conformations

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