CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-657.315884
Energy at 298.15K	-657.327813
Nuclear repulsion energy	278.176199

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3004	58.46
2	A'	3119	2999	29.01
3	A'	3059	2941	29.58
4	A'	3034	2916	16.93
5	A'	3032	2915	76.77
6	A'	3021	2904	10.68
7	A'	1536	1476	20.29
8	A'	1526	1467	1.30
9	A'	1518	1459	1.30
10	A'	1515	1457	0.89
11	A'	1503	1444	2.32
12	A'	1441	1385	10.43
13	A'	1401	1347	0.03
14	A'	1385	1331	14.18
15	A'	1333	1282	20.03
16	A'	1279	1229	3.21
17	A'	1141	1097	6.64
18	A'	1085	1043	0.46
19	A'	1073	1032	14.80
20	A'	1020	981	1.29
21	A'	913	877	2.00
22	A'	677	650	46.75
23	A'	443	426	5.82
24	A'	339	325	1.55
25	A'	251	241	3.25
26	A'	117	112	1.48
27	A"	3200	3077	29.14
28	A"	3125	3004	133.56
29	A"	3116	2995	4.13
30	A"	3084	2965	19.37
31	A"	3058	2940	1.93
32	A"	1523	1464	12.15
33	A"	1330	1278	0.97
34	A"	1327	1276	0.44
35	A"	1292	1242	0.38
36	A"	1233	1185	0.00
37	A"	1100	1057	0.60
38	A"	980	942	0.16
39	A"	858	825	2.54
40	A"	781	750	0.88
41	A"	750	721	10.89
42	A"	236	227	0.00
43	A"	144	138	0.42
44	A"	93	90	0.23
45	A"	69	66	1.70

Unscaled Zero Point Vibrational Energy (zpe) 33590.8 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 32290.8 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 B3LYP/SDD

A	B	C
0.48493	0.02536	0.02466

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.501	0.073	0.000
Cl2	-2.491	1.695	0.000
C3	0.000	0.353	0.000
C4	0.821	-0.960	0.000
C5	2.345	-0.703	0.000
C6	3.171	-2.006	0.000
H7	4.248	-1.795	0.000
H8	-1.832	-0.456	0.897
H9	-1.832	-0.456	-0.897
H10	0.259	0.953	-0.883
H11	0.259	0.953	0.883
H12	0.557	-1.563	0.883
H13	0.557	-1.563	-0.883
H14	2.610	-0.099	0.881
H15	2.610	-0.099	-0.881
H16	2.948	-2.615	0.887
H17	2.948	-2.615	-0.887

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8999	1.5271	2.5415	3.9236	5.1134	6.0448	1.0921	1.0921	2.1570	2.1570	2.7731	2.7731	4.2082	4.2082	5.2726	5.2726
Cl2	1.8999		2.8291	4.2443	5.3975	6.7636	7.5886	2.4213	2.4213	2.9818	2.9818	4.5475	4.5475	5.4785	5.4785	6.9951	6.9951
C3	1.5271	2.8291		1.5484	2.5718	3.9520	4.7601	2.1941	2.1941	1.0984	1.0984	2.1821	2.1821	2.7917	2.7917	4.2758	4.2758
C4	2.5415	4.2443	1.5484		1.5453	2.5719	3.5270	2.8454	2.8454	2.1803	2.1803	1.1017	1.1017	2.1718	2.1718	2.8368	2.8368
C5	3.9236	5.3975	2.5718	1.5453		1.5428	2.1940	4.2791	4.2791	2.8059	2.8059	2.1721	2.1721	1.1006	1.1006	2.1921	2.1921
C6	5.1134	6.7636	3.9520	2.5719	1.5428		1.0978	5.3133	5.3133	4.2442	4.2442	2.7943	2.7943	2.1742	2.1742	1.0988	1.0988
H7	6.0448	7.5886	4.7601	3.5270	2.1940	1.0978		6.2896	6.2896	4.9237	4.9237	3.8024	3.8024	2.5169	2.5169	1.7748	1.7748
H8	1.0921	2.4213	2.1941	2.8454	4.2791	5.3133	6.2896		1.7933	3.0860	2.5213	2.6326	3.1776	4.4562	4.7978	5.2442	5.5394
H9	1.0921	2.4213	2.1941	2.8454	4.2791	5.3133	6.2896	1.7933		2.5213	3.0860	3.1776	2.6326	4.7978	4.4562	5.5394	5.2442
H10	2.1570	2.9818	1.0984	2.1803	2.8059	4.2442	4.9237	3.0860	2.5213		1.7658	3.0884	2.5339	3.1221	2.5758	4.8052	4.4673
H11	2.1570	2.9818	1.0984	2.1803	2.8059	4.2442	4.9237	2.5213	3.0860	1.7658		2.5339	3.0884	2.5758	3.1221	4.4673	4.8052
H12	2.7731	4.5475	2.1821	1.1017	2.1721	2.7943	3.8024	2.6326	3.1776	3.0884	2.5339		1.7656	2.5219	3.0777	2.6119	3.1552
H13	2.7731	4.5475	2.1821	1.1017	2.1721	2.7943	3.8024	3.1776	2.6326	2.5339	3.0884	1.7656		3.0777	2.5219	3.1552	2.6119
H14	4.2082	5.4785	2.7917	2.1718	1.1006	2.1742	2.5169	4.4562	4.7978	3.1221	2.5758	2.5219	3.0777		1.7627	2.5379	3.0934
H15	4.2082	5.4785	2.7917	2.1718	1.1006	2.1742	2.5169	4.7978	4.4562	2.5758	3.1221	3.0777	2.5219	1.7627		3.0934	2.5379
H16	5.2726	6.9951	4.2758	2.8368	2.1921	1.0988	1.7748	5.2442	5.5394	4.8052	4.4673	2.6119	3.1552	2.5379	3.0934		1.7746
H17	5.2726	6.9951	4.2758	2.8368	2.1921	1.0988	1.7748	5.5394	5.2442	4.4673	4.8052	3.1552	2.6119	3.0934	2.5379	1.7746

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	111.452	C1	C3	H10	109.394
C1	C3	H11	109.394	Cl2	C1	C3	110.815
Cl2	C1	H8	104.805	Cl2	C1	H9	104.805
C3	C1	H8	112.733	C3	C1	H9	112.733
C3	C4	C5	112.466	C3	C4	H12	109.701
C3	C4	H13	109.701	C4	C3	H10	109.755
C4	C3	H11	109.755	C4	C5	C6	112.788
C4	C5	H14	109.184	C4	C5	H15	109.184
C5	C4	H12	109.141	C5	C4	H13	109.141
C5	C6	H7	111.265	C5	C6	H16	111.051
C5	C6	H17	111.051	C6	C5	H14	109.537
C6	C5	H15	109.537	H7	C6	H16	107.799
H7	C6	H17	107.799	H8	C1	H9	110.369
H10	C3	H11	106.983	H12	C4	H13	106.510
H14	C5	H15	106.408	H16	C6	H17	107.714

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.544
2	Cl	-0.104
3	C	-0.267
4	C	-0.304
5	C	-0.304
6	C	-0.643
7	H	0.202
8	H	0.242
9	H	0.242
10	H	0.198
11	H	0.198
12	H	0.170
13	H	0.170
14	H	0.178
15	H	0.178
16	H	0.194
17	H	0.194

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

	x	y	z	Total
	1.868	-2.155	0.000	2.852
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.002	5.277	0.000
y	5.277	-49.332	0.000
z	0.000	0.000	-45.004

Traceless
	x	y	z
x	-3.834	5.277	0.000
y	5.277	-1.329	0.000
z	0.000	0.000	5.164

Polar
3z²-r²	10.327
x²-y²	-1.670
xy	5.277
xz	0.000
yz	0.000

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

	x	y	z
x	10.589	-2.313	0.000
y	-2.313	9.730	0.000
z	0.000	0.000	7.198

<r²> (average value of r²) Å²

<r²>	417.236
(<r²>)^1/2	20.426

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

using model chemistry: B3LYP/SDD

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: B3LYP/SDD

States and conformations

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