CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-657.367678
Energy at 298.15K	-657.379717
Nuclear repulsion energy	281.418951

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	2991	40.09
2	A'	3099	2976	25.86
3	A'	3054	2933	25.18
4	A'	3044	2923	35.73
5	A'	3032	2911	31.84
6	A'	3018	2898	10.00
7	A'	1543	1482	4.72
8	A'	1533	1472	0.05
9	A'	1521	1461	1.45
10	A'	1519	1458	0.77
11	A'	1515	1455	0.08
12	A'	1446	1389	1.82
13	A'	1425	1368	0.03
14	A'	1396	1340	20.88
15	A'	1340	1287	12.77
16	A'	1272	1222	13.63
17	A'	1140	1095	2.03
18	A'	1070	1027	0.33
19	A'	1055	1013	7.08
20	A'	1020	979	0.65
21	A'	912	876	1.37
22	A'	729	700	51.33
23	A'	451	433	4.29
24	A'	343	330	0.98
25	A'	260	249	2.33
26	A'	119	115	1.32
27	A"	3157	3032	20.01
28	A"	3109	2985	68.15
29	A"	3095	2972	21.25
30	A"	3067	2945	20.72
31	A"	3044	2923	2.30
32	A"	1532	1471	6.30
33	A"	1350	1296	0.62
34	A"	1343	1289	0.47
35	A"	1305	1253	0.24
36	A"	1240	1190	0.08
37	A"	1123	1079	0.88
38	A"	984	945	0.01
39	A"	854	820	1.16
40	A"	770	740	0.11
41	A"	745	715	4.30
42	A"	253	243	0.00
43	A"	157	151	0.46
44	A"	105	100	0.27
45	A"	73	70	1.39

Unscaled Zero Point Vibrational Energy (zpe) 33636.0 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 32300.7 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 B3LYP/6-31G*

A	B	C
0.49931	0.02595	0.02525

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.498	0.104	0.000
Cl2	-2.465	1.647	0.000
C3	0.000	0.373	0.000
C4	0.812	-0.931	0.000
C5	2.328	-0.692	0.000
C6	3.140	-1.991	0.000
H7	4.217	-1.787	0.000
H8	-1.812	-0.450	0.888
H9	-1.812	-0.450	-0.888
H10	0.258	0.975	-0.880
H11	0.258	0.975	0.880
H12	0.541	-1.534	0.879
H13	0.541	-1.534	-0.879
H14	2.598	-0.089	0.878
H15	2.598	-0.089	-0.878
H16	2.917	-2.599	0.885
H17	2.917	-2.599	-0.885

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8216	1.5224	2.5314	3.9080	5.0895	6.0197	1.0925	1.0925	2.1490	2.1490	2.7592	2.7592	4.1939	4.1939	5.2514	5.2514
Cl2	1.8216		2.7751	4.1700	5.3335	6.6826	7.5129	2.3693	2.3693	2.9398	2.9398	4.4645	4.4645	5.4243	5.4243	6.9121	6.9121
C3	1.5224	2.7751		1.5364	2.5599	3.9304	4.7378	2.1793	2.1793	1.0971	1.0971	2.1687	2.1687	2.7811	2.7811	4.2570	4.2570
C4	2.5314	4.1700	1.5364		1.5347	2.5581	3.5108	2.8117	2.8117	2.1715	2.1715	1.1000	1.1000	2.1612	2.1612	2.8273	2.8273
C5	3.9080	5.3335	2.5599	1.5347		1.5317	2.1833	4.2409	4.2409	2.7997	2.7997	2.1623	2.1623	1.0989	1.0989	2.1830	2.1830
C6	5.0895	6.6826	3.9304	2.5581	1.5317		1.0958	5.2620	5.2620	4.2282	4.2282	2.7819	2.7819	2.1633	2.1633	1.0970	1.0970
H7	6.0197	7.5129	4.7378	3.5108	2.1833	1.0958		6.2389	6.2389	4.9067	4.9067	3.7883	3.7883	2.5046	2.5046	1.7703	1.7703
H8	1.0925	2.3693	2.1793	2.8117	4.2409	5.2620	6.2389		1.7766	3.0727	2.5127	2.5907	3.1362	4.4247	4.7643	5.1940	5.4884
H9	1.0925	2.3693	2.1793	2.8117	4.2409	5.2620	6.2389	1.7766		2.5127	3.0727	3.1362	2.5907	4.7643	4.4247	5.4884	5.1940
H10	2.1490	2.9398	1.0971	2.1715	2.7997	4.2282	4.9067	3.0727	2.5127		1.7608	3.0776	2.5248	3.1148	2.5708	4.7913	4.4542
H11	2.1490	2.9398	1.0971	2.1715	2.7997	4.2282	4.9067	2.5127	3.0727	1.7608		2.5248	3.0776	2.5708	3.1148	4.4542	4.7913
H12	2.7592	4.4645	2.1687	1.1000	2.1623	2.7819	3.7883	2.5907	3.1362	3.0776	2.5248		1.7587	2.5139	3.0674	2.6034	3.1449
H13	2.7592	4.4645	2.1687	1.1000	2.1623	2.7819	3.7883	3.1362	2.5907	2.5248	3.0776	1.7587		3.0674	2.5139	3.1449	2.6034
H14	4.1939	5.4243	2.7811	2.1612	1.0989	2.1633	2.5046	4.4247	4.7643	3.1148	2.5708	2.5139	3.0674		1.7565	2.5297	3.0835
H15	4.1939	5.4243	2.7811	2.1612	1.0989	2.1633	2.5046	4.7643	4.4247	2.5708	3.1148	3.0674	2.5139	1.7565		3.0835	2.5297
H16	5.2514	6.9121	4.2570	2.8273	2.1830	1.0970	1.7703	5.1940	5.4884	4.7913	4.4542	2.6034	3.1449	2.5297	3.0835		1.7699
H17	5.2514	6.9121	4.2570	2.8273	2.1830	1.0970	1.7703	5.4884	5.1940	4.4542	4.7913	3.1449	2.6034	3.0835	2.5297	1.7699

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	111.699	C1	C3	H10	109.169
C1	C3	H11	109.169	Cl2	C1	C3	111.859
Cl2	C1	H8	106.071	Cl2	C1	H9	106.071
C3	C1	H8	111.853	C3	C1	H9	111.853
C3	C4	C5	112.927	C3	C4	H12	109.572
C3	C4	H13	109.572	C4	C3	H10	109.968
C4	C3	H11	109.968	C4	C5	C6	113.069
C4	C5	H14	109.172	C4	C5	H15	109.172
C5	C4	H12	109.198	C5	C4	H13	109.198
C5	C6	H7	111.313	C5	C6	H16	111.215
C5	C6	H17	111.215	C6	C5	H14	109.543
C6	C5	H15	109.543	H7	C6	H16	107.679
H7	C6	H17	107.679	H8	C1	H9	108.797
H10	C3	H11	106.735	H12	C4	H13	106.145
H14	C5	H15	106.101	H16	C6	H17	107.555

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.364	-0.058	0.087	-0.228
2	Cl	-0.102	-0.213	-0.288	-0.186
3	C	-0.249	0.078	0.038	0.131
4	C	-0.256	0.010	0.016	-0.014
5	C	-0.248	0.135	0.032	0.166
6	C	-0.443	-0.177	-0.022	-0.260
7	H	0.146	0.044	0.010	0.067
8	H	0.189	0.085	0.051	0.134
9	H	0.189	0.085	0.051	0.134
10	H	0.155	0.000	0.016	0.000
11	H	0.155	0.000	0.016	0.000
12	H	0.133	-0.007	-0.005	-0.001
13	H	0.133	-0.007	-0.005	-0.001
14	H	0.136	-0.025	-0.002	-0.030
15	H	0.136	-0.025	-0.002	-0.030
16	H	0.143	0.038	0.004	0.059
17	H	0.143	0.038	0.004	0.059

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

	x	y	Total
	1.636	-1.867	2.482
CHELPG	1.614	-1.939	2.523
AIM	-0.244	0.172	0.299
ESP	1.634	-1.935	2.532

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.479	4.367	0.000
y	4.367	-49.060	0.000
z	0.000	0.000	-45.530

Traceless
	x	y	z
x	-3.184	4.367	0.000
y	4.367	-1.056	0.000
z	0.000	0.000	4.240

Polar
3z²-r²	8.479
x²-y²	-1.419
xy	4.367
xz	0.000
yz	0.000

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

	x	y	z
x	10.979	-2.061	0.000
y	-2.061	9.812	0.000
z	0.000	0.000	7.837

<r²> (average value of r²) Å²

<r²>	408.600
(<r²>)^1/2	20.214

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

using model chemistry: B3LYP/6-31G*

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: B3LYP/6-31G*

States and conformations

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