CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-655.344840
Energy at 298.15K	-655.357234
Nuclear repulsion energy	283.711196

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	2942	30.25
2	A'	3212	2925	58.84
3	A'	3172	2888	26.99
4	A'	3151	2869	34.13
5	A'	3145	2864	48.22
6	A'	3134	2854	12.23
7	A'	1632	1486	7.69
8	A'	1621	1476	0.04
9	A'	1615	1470	2.25
10	A'	1610	1466	0.37
11	A'	1607	1463	0.42
12	A'	1542	1404	0.01
13	A'	1538	1400	3.29
14	A'	1499	1365	16.56
15	A'	1435	1306	13.54
16	A'	1361	1239	15.83
17	A'	1216	1107	1.02
18	A'	1126	1025	0.15
19	A'	1114	1014	4.29
20	A'	1076	979	0.04
21	A'	964	878	1.97
22	A'	783	713	65.10
23	A'	480	437	3.87
24	A'	366	333	1.16
25	A'	276	251	2.10
26	A'	125	114	1.48
27	A"	3287	2993	17.32
28	A"	3213	2925	121.00
29	A"	3205	2918	8.25
30	A"	3173	2889	14.46
31	A"	3151	2868	2.16
32	A"	1615	1470	6.22
33	A"	1443	1314	0.49
34	A"	1436	1308	0.17
35	A"	1396	1271	0.03
36	A"	1328	1209	0.09
37	A"	1201	1093	0.32
38	A"	1045	952	0.01
39	A"	907	825	0.50
40	A"	814	741	0.03
41	A"	784	714	2.77
42	A"	263	239	0.00
43	A"	160	146	0.60
44	A"	110	100	0.24
45	A"	72	65	1.64

Unscaled Zero Point Vibrational Energy (zpe) 35316.0 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 32151.7 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/aug-cc-pVTZ

A	B	C
0.50740	0.02634	0.02562

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.494	0.113	0.000
Cl2	-2.434	1.649	0.000
C3	0.000	0.373	0.000
C4	0.799	-0.929	0.000
C5	2.308	-0.700	0.000
C6	3.108	-1.998	0.000
H7	4.174	-1.800	0.000
H8	-1.807	-0.427	0.878
H9	-1.807	-0.427	-0.878
H10	0.257	0.965	-0.871
H11	0.257	0.965	0.871
H12	0.527	-1.522	0.870
H13	0.527	-1.522	-0.870
H14	2.580	-0.108	0.869
H15	2.580	-0.108	-0.869
H16	2.883	-2.597	0.876
H17	2.883	-2.597	-0.876

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8002	1.5161	2.5183	3.8875	5.0631	5.9815	1.0779	1.0779	2.1330	2.1330	2.7411	2.7411	4.1710	4.1710	5.2222	5.2222
Cl2	1.8002		2.7478	4.1345	5.2915	6.6341	7.4532	2.3395	2.3395	2.9097	2.9097	4.4242	4.4242	5.3831	5.3831	6.8603	6.8603
C3	1.5161	2.7478		1.5277	2.5451	3.9092	4.7053	2.1630	2.1630	1.0841	1.0841	2.1506	2.1506	2.7644	2.7644	4.2311	4.2311
C4	2.5183	4.1345	1.5277		1.5263	2.5448	3.4854	2.7954	2.7954	2.1544	2.1544	1.0873	1.0873	2.1450	2.1450	2.8097	2.8097
C5	3.8875	5.2915	2.5451	1.5263		1.5246	2.1658	4.2166	4.2166	2.7817	2.7817	2.1455	2.1455	1.0862	1.0862	2.1671	2.1671
C6	5.0631	6.6341	3.9092	2.5448	1.5246		1.0837	5.2345	5.2345	4.2033	4.2033	2.7653	2.7653	2.1460	2.1460	1.0849	1.0849
H7	5.9815	7.4532	4.7053	3.4854	2.1658	1.0837		6.1989	6.1989	4.8728	4.8728	3.7594	3.7594	2.4814	2.4814	1.7515	1.7515
H8	1.0779	2.3395	2.1630	2.7954	4.2166	5.2345	6.1989		1.7560	3.0432	2.4905	2.5780	3.1149	4.3987	4.7330	5.1681	5.4576
H9	1.0779	2.3395	2.1630	2.7954	4.2166	5.2345	6.1989	1.7560		2.4905	3.0432	3.1149	2.5780	4.7330	4.3987	5.4576	5.1681
H10	2.1330	2.9097	1.0841	2.1544	2.7817	4.2033	4.8728	3.0432	2.4905		1.7417	3.0479	2.5016	3.0943	2.5587	4.7580	4.4258
H11	2.1330	2.9097	1.0841	2.1544	2.7817	4.2033	4.8728	2.4905	3.0432	1.7417		2.5016	3.0479	2.5587	3.0943	4.4258	4.7580
H12	2.7411	4.4242	2.1506	1.0873	2.1455	2.7653	3.7594	2.5780	3.1149	3.0479	2.5016		1.7405	2.4923	3.0392	2.5901	3.1238
H13	2.7411	4.4242	2.1506	1.0873	2.1455	2.7653	3.7594	3.1149	2.5780	2.5016	3.0479	1.7405		3.0392	2.4923	3.1238	2.5901
H14	4.1710	5.3831	2.7644	2.1450	1.0862	2.1460	2.4814	4.3987	4.7330	3.0943	2.5587	2.4923	3.0392		1.7383	2.5072	3.0548
H15	4.1710	5.3831	2.7644	2.1450	1.0862	2.1460	2.4814	4.7330	4.3987	2.5587	3.0943	3.0392	2.4923	1.7383		3.0548	2.5072
H16	5.2222	6.8603	4.2311	2.8097	2.1671	1.0849	1.7515	5.1681	5.4576	4.7580	4.4258	2.5901	3.1238	2.5072	3.0548		1.7520
H17	5.2222	6.8603	4.2311	2.8097	2.1671	1.0849	1.7515	5.4576	5.1681	4.4258	4.7580	3.1238	2.5901	3.0548	2.5072	1.7520

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	111.656	C1	C3	H10	109.102
C1	C3	H11	109.102	Cl2	C1	C3	111.621
Cl2	C1	H8	106.015	Cl2	C1	H9	106.015
C3	C1	H8	111.883	C3	C1	H9	111.883
C3	C4	C5	112.894	C3	C4	H12	109.500
C3	C4	H13	109.500	C4	C3	H10	109.985
C4	C3	H11	109.985	C4	C5	C6	113.045
C4	C5	H14	109.226	C4	C5	H15	109.226
C5	C4	H12	109.199	C5	C4	H13	109.199
C5	C6	H7	111.141	C5	C6	H16	111.172
C5	C6	H17	111.172	C6	C5	H14	109.415
C6	C5	H15	109.415	H7	C6	H16	107.745
H7	C6	H17	107.745	H8	C1	H9	109.088
H10	C3	H11	106.885	H12	C4	H13	106.336
H14	C5	H15	106.289	H16	C6	H17	107.696

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.316
2	Cl	-0.406
3	C	-0.414
4	C	-0.283
5	C	-0.494
6	C	-0.991
7	H	0.273
8	H	0.242
9	H	0.242
10	H	0.270
11	H	0.270
12	H	0.286
13	H	0.286
14	H	0.247
15	H	0.247
16	H	0.270
17	H	0.270

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

	x	y	z	Total
	1.666	-1.943	0.000	2.560
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.540	4.773	0.000
y	4.773	-50.176	0.000
z	0.000	0.000	-45.940

Traceless
	x	y	z
x	-3.482	4.773	0.000
y	4.773	-1.436	0.000
z	0.000	0.000	4.918

Polar
3z²-r²	9.836
x²-y²	-1.364
xy	4.773
xz	0.000
yz	0.000

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

	x	y	z
x	12.540	-1.955	0.000
y	-1.955	11.373	0.000
z	0.000	0.000	9.269

<r²> (average value of r²) Å²

<r²>	403.568
(<r²>)^1/2	20.089

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

using model chemistry: HF/aug-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: HF/aug-cc-pVTZ

States and conformations

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