CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-48.446921
Energy at 298.15K	-48.459238
Nuclear repulsion energy	133.519187

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	2966	32.52
2	A'	3224	2942	78.79
3	A'	3180	2901	32.44
4	A'	3145	2870	16.30
5	A'	3136	2862	104.94
6	A'	3130	2856	18.97
7	A'	1656	1511	10.53
8	A'	1644	1501	0.33
9	A'	1637	1494	0.48
10	A'	1634	1491	2.09
11	A'	1618	1477	2.03
12	A'	1554	1418	4.50
13	A'	1533	1399	0.21
14	A'	1504	1372	19.44
15	A'	1442	1316	25.12
16	A'	1378	1257	15.45
17	A'	1224	1117	3.39
18	A'	1146	1046	0.20
19	A'	1132	1033	6.46
20	A'	1081	987	0.09
21	A'	969	884	1.85
22	A'	722	659	85.85
23	A'	473	432	6.33
24	A'	361	329	2.60
25	A'	268	244	3.95
26	A'	122	111	2.51
27	A"	3340	3048	24.24
28	A"	3237	2954	101.08
29	A"	3222	2940	77.24
30	A"	3189	2910	18.71
31	A"	3167	2890	2.66
32	A"	1637	1494	8.05
33	A"	1441	1315	1.44
34	A"	1438	1312	0.17
35	A"	1399	1276	0.34
36	A"	1337	1220	0.21
37	A"	1202	1097	0.58
38	A"	1056	964	0.07
39	A"	920	840	0.47
40	A"	829	756	0.00
41	A"	797	727	3.40
42	A"	247	225	0.00
43	A"	148	135	0.89
44	A"	103	94	0.37
45	A"	66	60	2.53

Unscaled Zero Point Vibrational Energy (zpe) 35468.7 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 32365.2 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-121G

A	B	C
0.49167	0.02553	0.02482

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.423	1.308	0.000
Cl2	-1.401	3.189	0.000
C3	0.000	0.748	0.000
C4	-0.006	-0.797	0.000
C5	1.417	-1.394	0.000
C6	1.418	-2.935	0.000
H7	2.432	-3.325	0.000
H8	-1.977	1.042	0.887
H9	-1.977	1.042	-0.887
H10	0.530	1.116	-0.873
H11	0.530	1.116	0.873
H12	-0.547	-1.160	0.874
H13	-0.547	-1.160	-0.874
H14	1.958	-1.031	0.872
H15	1.958	-1.031	-0.872
H16	0.911	-3.327	0.879
H17	0.911	-3.327	-0.879

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8817	1.5290	2.5369	3.9197	5.1059	6.0272	1.0788	1.0788	2.1483	2.1483	2.7608	2.7608	4.2029	4.2029	5.2634	5.2634
Cl2	1.8817		2.8141	4.2228	5.3798	6.7416	7.5584	2.3933	2.3933	2.9647	2.9647	4.5178	4.5178	5.4638	5.4638	6.9701	6.9701
C3	1.5290	2.8141		1.5451	2.5684	3.9468	4.7445	2.1870	2.1870	1.0858	1.0858	2.1693	2.1693	2.7861	2.7861	4.2679	4.2679
C4	2.5369	4.2228	1.5451		1.5435	2.5690	3.5128	2.8380	2.8380	2.1700	2.1700	1.0900	1.0900	2.1624	2.1624	2.8316	2.8316
C5	3.9197	5.3798	2.5684	1.5435		1.5412	2.1821	4.2712	4.2712	2.8014	2.8014	2.1622	2.1622	1.0891	1.0891	2.1836	2.1836
C6	5.1059	6.7416	3.9468	2.5690	1.5412		1.0870	5.3041	5.3041	4.2379	4.2379	2.7880	2.7880	2.1632	2.1632	1.0880	1.0880
H7	6.0272	7.5584	4.7445	3.5128	2.1821	1.0870		6.2696	6.2696	4.9096	4.9096	3.7850	3.7850	2.5001	2.5001	1.7572	1.7572
H8	1.0788	2.3933	2.1870	2.8380	4.2712	5.3041	6.2696		1.7733	3.0646	2.5088	2.6265	3.1619	4.4485	4.7837	5.2381	5.5276
H9	1.0788	2.3933	2.1870	2.8380	4.2712	5.3041	6.2696	1.7733		2.5088	3.0646	3.1619	2.6265	4.7837	4.4485	5.5276	5.2381
H10	2.1483	2.9647	1.0858	2.1700	2.8014	4.2379	4.9096	3.0646	2.5088		1.7468	3.0650	2.5183	3.1138	2.5784	4.7916	4.4596
H11	2.1483	2.9647	1.0858	2.1700	2.8014	4.2379	4.9096	2.5088	3.0646	1.7468		2.5183	3.0650	2.5784	3.1138	4.4596	4.7916
H12	2.7608	4.5178	2.1693	1.0900	2.1622	2.7880	3.7850	2.6265	3.1619	3.0650	2.5183		1.7477	2.5087	3.0567	2.6117	3.1454
H13	2.7608	4.5178	2.1693	1.0900	2.1622	2.7880	3.7850	3.1619	2.6265	2.5183	3.0650	1.7477		3.0567	2.5087	3.1454	2.6117
H14	4.2029	5.4638	2.7861	2.1624	1.0891	2.1632	2.5001	4.4485	4.7837	3.1138	2.5784	2.5087	3.0567		1.7450	2.5244	3.0725
H15	4.2029	5.4638	2.7861	2.1624	1.0891	2.1632	2.5001	4.7837	4.4485	2.5784	3.1138	3.0567	2.5087	1.7450		3.0725	2.5244
H16	5.2634	6.9701	4.2679	2.8316	2.1836	1.0880	1.7572	5.2381	5.5276	4.7916	4.4596	2.6117	3.1454	2.5244	3.0725		1.7581
H17	5.2634	6.9701	4.2679	2.8316	2.1836	1.0880	1.7572	5.5276	5.2381	4.4596	4.7916	3.1454	2.6117	3.0725	2.5244	1.7581

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	111.221	C1	C3	H10	109.313
C1	C3	H11	109.313	Cl2	C1	C3	110.769
Cl2	C1	H8	104.595	Cl2	C1	H9	104.595
C3	C1	H8	112.851	C3	C1	H9	112.851
C3	C4	C5	112.524	C3	C4	H12	109.609
C3	C4	H13	109.609	C4	C3	H10	109.903
C4	C3	H11	109.903	C4	C5	C6	112.783
C4	C5	H14	109.239	C4	C5	H15	109.239
C5	C4	H12	109.169	C5	C4	H13	109.169
C5	C6	H7	111.067	C5	C6	H16	111.131
C5	C6	H17	111.131	C6	C5	H14	109.454
C6	C5	H15	109.454	H7	C6	H16	107.783
H7	C6	H17	107.783	H8	C1	H9	110.547
H10	C3	H11	107.094	H12	C4	H13	106.583
H14	C5	H15	106.474	H16	C6	H17	107.787

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.437
2	Cl	-0.097
3	C	-0.173
4	C	-0.239
5	C	-0.198
6	C	-0.462
7	H	0.151
8	H	0.192
9	H	0.192
10	H	0.149
11	H	0.149
12	H	0.121
13	H	0.121
14	H	0.126
15	H	0.126
16	H	0.139
17	H	0.139

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

	x	y	z	Total
	0.438	-3.304	0.000	3.333
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.432	4.273	0.000
y	4.273	-60.113	0.000
z	0.000	0.000	-45.517

Traceless
	x	y	z
x	6.383	4.273	0.000
y	4.273	-14.138	0.000
z	0.000	0.000	7.755

Polar
3z²-r²	15.511
x²-y²	13.681
xy	4.273
xz	0.000
yz	0.000

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

	x	y	z
x	8.660	-1.148	0.000
y	-1.148	12.385	0.000
z	0.000	0.000	7.847

<r²> (average value of r²) Å²

<r²>	269.209
(<r²>)^1/2	16.408

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

using model chemistry: HF/CEP-121G

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-121G

States and conformations

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