CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-657.369557
Energy at 298.15K	-657.381618
HF Energy	-657.369557
Nuclear repulsion energy	282.939709

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	2990	37.97
2	A'	3097	2962	26.18
3	A'	3053	2920	26.07
4	A'	3041	2909	37.54
5	A'	3036	2904	30.69
6	A'	3022	2890	13.02
7	A'	1510	1444	11.39
8	A'	1502	1436	0.52
9	A'	1492	1427	2.34
10	A'	1491	1426	0.04
11	A'	1487	1423	0.32
12	A'	1428	1366	4.07
13	A'	1424	1362	3.07
14	A'	1389	1328	15.81
15	A'	1333	1275	16.48
16	A'	1268	1213	5.77
17	A'	1145	1095	2.73
18	A'	1085	1038	0.27
19	A'	1071	1024	7.34
20	A'	1033	988	0.83
21	A'	923	882	1.39
22	A'	763	730	48.12
23	A'	461	441	3.01
24	A'	352	337	0.87
25	A'	266	255	1.79
26	A'	122	117	1.40
27	A"	3160	3023	17.50
28	A"	3113	2978	67.92
29	A"	3099	2965	21.54
30	A"	3076	2942	15.65
31	A"	3053	2920	3.00
32	A"	1502	1437	9.19
33	A"	1347	1288	0.81
34	A"	1340	1281	0.60
35	A"	1298	1241	0.59
36	A"	1227	1174	0.18
37	A"	1122	1073	1.56
38	A"	983	940	0.00
39	A"	852	815	1.45
40	A"	764	731	0.21
41	A"	736	704	4.77
42	A"	230	220	0.00
43	A"	154	148	0.51
44	A"	87	83	0.07
45	A"	67	64	1.51

Unscaled Zero Point Vibrational Energy (zpe) 33565.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 32105.2 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 wB97X-D/6-311G**

A	B	C
0.50348	0.02627	0.02556

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.492	0.101	0.000
Cl2	-2.462	1.623	0.000
C3	0.000	0.376	0.000
C4	0.813	-0.920	0.000
C5	2.322	-0.676	0.000
C6	3.132	-1.970	0.000
H7	4.206	-1.769	0.000
H8	-1.796	-0.455	0.887
H9	-1.796	-0.455	-0.887
H10	0.256	0.975	-0.879
H11	0.256	0.975	0.879
H12	0.546	-1.521	0.878
H13	0.546	-1.521	-0.878
H14	2.588	-0.075	0.877
H15	2.588	-0.075	-0.877
H16	2.905	-2.574	0.883
H17	2.905	-2.574	-0.883

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8047	1.5175	2.5211	3.8923	5.0668	5.9975	1.0899	1.0899	2.1437	2.1437	2.7485	2.7485	4.1772	4.1772	5.2222	5.2222
Cl2	1.8047		2.7596	4.1461	5.3073	6.6482	7.4812	2.3553	2.3553	2.9292	2.9292	4.4384	4.4384	5.3993	5.3993	6.8701	6.8701
C3	1.5175	2.7596		1.5296	2.5489	3.9130	4.7216	2.1686	2.1686	1.0946	1.0946	2.1602	2.1602	2.7695	2.7695	4.2334	4.2334
C4	2.5211	4.1461	1.5296		1.5282	2.5457	3.4979	2.7947	2.7947	2.1621	2.1621	1.0974	1.0974	2.1525	2.1525	2.8095	2.8095
C5	3.8923	5.3073	2.5489	1.5282		1.5266	2.1786	4.2180	4.2180	2.7868	2.7868	2.1540	2.1540	1.0960	1.0960	2.1733	2.1733
C6	5.0668	6.6482	3.9130	2.5457	1.5266		1.0927	5.2315	5.2315	4.2092	4.2092	2.7682	2.7682	2.1576	2.1576	1.0941	1.0941
H7	5.9975	7.4812	4.7216	3.4979	2.1786	1.0927		6.2082	6.2082	4.8896	4.8896	3.7727	3.7727	2.5016	2.5016	1.7667	1.7667
H8	1.0899	2.3553	2.1686	2.7947	4.2180	5.2315	6.2082		1.7742	3.0622	2.5014	2.5729	3.1203	4.4005	4.7409	5.1566	5.4521
H9	1.0899	2.3553	2.1686	2.7947	4.2180	5.2315	6.2082	1.7742		2.5014	3.0622	3.1203	2.5729	4.7409	4.4005	5.4521	5.1566
H10	2.1437	2.9292	1.0946	2.1621	2.7868	4.2092	4.8896	3.0622	2.5014		1.7587	3.0665	2.5128	3.1024	2.5574	4.7667	4.4287
H11	2.1437	2.9292	1.0946	2.1621	2.7868	4.2092	4.8896	2.5014	3.0622	1.7587		2.5128	3.0665	2.5574	3.1024	4.4287	4.7667
H12	2.7485	4.4384	2.1602	1.0974	2.1540	2.7682	3.7727	2.5729	3.1203	3.0665	2.5128		1.7565	2.5025	3.0566	2.5838	3.1272
H13	2.7485	4.4384	2.1602	1.0974	2.1540	2.7682	3.7727	3.1203	2.5729	2.5128	3.0665	1.7565		3.0566	2.5025	3.1272	2.5838
H14	4.1772	5.3993	2.7695	2.1525	1.0960	2.1576	2.5016	4.4005	4.7409	3.1024	2.5574	2.5025	3.0566		1.7537	2.5192	3.0732
H15	4.1772	5.3993	2.7695	2.1525	1.0960	2.1576	2.5016	4.7409	4.4005	2.5574	3.1024	3.0566	2.5025	1.7537		3.0732	2.5192
H16	5.2222	6.8701	4.2334	2.8095	2.1733	1.0941	1.7667	5.1566	5.4521	4.7667	4.4287	2.5838	3.1272	2.5192	3.0732		1.7668
H17	5.2222	6.8701	4.2334	2.8095	2.1733	1.0941	1.7667	5.4521	5.1566	4.4287	4.7667	3.1272	2.5838	3.0732	2.5192	1.7668

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	111.664	C1	C3	H10	109.236
C1	C3	H11	109.236	Cl2	C1	C3	112.049
Cl2	C1	H8	106.274	Cl2	C1	H9	106.274
C3	C1	H8	111.498	C3	C1	H9	111.498
C3	C4	C5	112.931	C3	C4	H12	109.537
C3	C4	H13	109.537	C4	C3	H10	109.841
C4	C3	H11	109.841	C4	C5	C6	112.885
C4	C5	H14	109.111	C4	C5	H15	109.111
C5	C4	H12	109.147	C5	C4	H13	109.147
C5	C6	H7	111.487	C5	C6	H16	110.970
C5	C6	H17	110.970	C6	C5	H14	109.620
C6	C5	H15	109.620	H7	C6	H16	107.783
H7	C6	H17	107.783	H8	C1	H9	108.967
H10	C3	H11	106.902	H12	C4	H13	106.327
H14	C5	H15	106.276	H16	C6	H17	107.683

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.309
2	Cl	-0.116
3	C	-0.224
4	C	-0.245
5	C	-0.249
6	C	-0.317
7	H	0.122
8	H	0.176
9	H	0.176
10	H	0.141
11	H	0.141
12	H	0.119
13	H	0.119
14	H	0.120
15	H	0.120
16	H	0.114
17	H	0.114

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

	x	y	z	Total
	1.693	-1.860	0.000	2.515
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.159	4.340	0.000
y	4.340	-49.654	0.000
z	0.000	0.000	-45.999

Traceless
	x	y	z
x	-3.332	4.340	0.000
y	4.340	-1.075	0.000
z	0.000	0.000	4.407

Polar
3z²-r²	8.814
x²-y²	-1.505
xy	4.340
xz	0.000
yz	0.000

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

	x	y	z
x	11.749	-2.170	0.000
y	-2.170	10.624	0.000
z	0.000	0.000	8.251

<r²> (average value of r²) Å²

<r²>	404.410
(<r²>)^1/2	20.110

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

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

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