CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-656.869920
Energy at 298.15K	-656.881839
Nuclear repulsion energy	280.958254

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3016	33.22
2	A'	3023	2979	26.80
3	A'	2988	2945	23.15
4	A'	2981	2938	34.31
5	A'	2968	2926	30.16
6	A'	2953	2911	9.75
7	A'	1493	1472	6.26
8	A'	1484	1462	0.27
9	A'	1471	1450	1.48
10	A'	1468	1447	0.43
11	A'	1464	1443	0.15
12	A'	1396	1376	2.77
13	A'	1372	1353	0.02
14	A'	1345	1325	21.29
15	A'	1291	1273	11.82
16	A'	1226	1208	9.45
17	A'	1111	1095	2.19
18	A'	1058	1042	0.42
19	A'	1040	1025	9.02
20	A'	1006	992	1.79
21	A'	893	881	1.32
22	A'	722	712	48.57
23	A'	440	433	4.25
24	A'	335	330	0.84
25	A'	255	251	2.32
26	A'	116	115	1.24
27	A"	3082	3038	20.30
28	A"	3053	3009	50.75
29	A"	3032	2989	22.40
30	A"	3008	2965	19.28
31	A"	2983	2941	2.45
32	A"	1484	1463	7.49
33	A"	1307	1288	0.69
34	A"	1299	1281	0.45
35	A"	1263	1245	0.34
36	A"	1198	1181	0.06
37	A"	1088	1073	1.15
38	A"	954	940	0.02
39	A"	828	816	1.59
40	A"	749	738	0.21
41	A"	726	716	5.80
42	A"	252	248	0.00
43	A"	157	155	0.41
44	A"	104	103	0.29
45	A"	74	73	1.25

Unscaled Zero Point Vibrational Energy (zpe) 32800.0 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 32331.0 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 PBEPBE/6-31G*

A	B	C
0.49616	0.02592	0.02522

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.499	0.104	0.000
Cl2	-2.470	1.641	0.000
C3	0.000	0.376	0.000
C4	0.814	-0.929	0.000
C5	2.331	-0.688	0.000
C6	3.145	-1.987	0.000
H7	4.229	-1.783	0.000
H8	-1.811	-0.459	0.895
H9	-1.811	-0.459	-0.895
H10	0.259	0.983	-0.887
H11	0.259	0.983	0.887
H12	0.542	-1.537	0.886
H13	0.542	-1.537	-0.886
H14	2.602	-0.079	0.884
H15	2.602	-0.079	-0.884
H16	2.919	-2.600	0.891
H17	2.919	-2.600	-0.891

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8186	1.5238	2.5331	3.9112	5.0926	6.0311	1.1017	1.1017	2.1568	2.1568	2.7642	2.7642	4.1992	4.1992	5.2554	5.2554
Cl2	1.8186		2.7753	4.1701	5.3362	6.6848	7.5237	2.3757	2.3757	2.9442	2.9442	4.4673	4.4673	5.4281	5.4281	6.9151	6.9151
C3	1.5238	2.7753		1.5377	2.5622	3.9333	4.7484	2.1859	2.1859	1.1056	1.1056	2.1765	2.1765	2.7853	2.7853	4.2622	4.2622
C4	2.5331	4.1701	1.5377		1.5361	2.5595	3.5204	2.8132	2.8132	2.1793	2.1793	1.1084	1.1084	2.1680	2.1680	2.8312	2.8312
C5	3.9112	5.3362	2.5622	1.5361		1.5328	2.1915	4.2442	4.2442	2.8055	2.8055	2.1698	2.1698	1.1072	1.1072	2.1897	2.1897
C6	5.0926	6.6848	3.9333	2.5595	1.5328		1.1034	5.2629	5.2629	4.2346	4.2346	2.7860	2.7860	2.1717	2.1717	1.1047	1.1047
H7	6.0311	7.5237	4.7484	3.5204	2.1915	1.1034		6.2484	6.2484	4.9193	4.9193	3.8003	3.8003	2.5170	2.5170	1.7825	1.7825
H8	1.1017	2.3757	2.1859	2.8132	4.2442	5.2629	6.2484		1.7894	3.0886	2.5230	2.5884	3.1415	4.4295	4.7733	5.1922	5.4906
H9	1.1017	2.3757	2.1859	2.8132	4.2442	5.2629	6.2484	1.7894		2.5230	3.0886	3.1415	2.5884	4.7733	4.4295	5.4906	5.1922
H10	2.1568	2.9442	1.1056	2.1793	2.8055	4.2346	4.9193	3.0886	2.5230		1.7738	3.0940	2.5359	3.1229	2.5721	4.8031	4.4620
H11	2.1568	2.9442	1.1056	2.1793	2.8055	4.2346	4.9193	2.5230	3.0886	1.7738		2.5359	3.0940	2.5721	3.1229	4.4620	4.8031
H12	2.7642	4.4673	2.1765	1.1084	2.1698	2.7860	3.8003	2.5884	3.1415	3.0940	2.5359		1.7711	2.5240	3.0827	2.6038	3.1520
H13	2.7642	4.4673	2.1765	1.1084	2.1698	2.7860	3.8003	3.1415	2.5884	2.5359	3.0940	1.7711		3.0827	2.5240	3.1520	2.6038
H14	4.1992	5.4281	2.7853	2.1680	1.1072	2.1717	2.5170	4.4295	4.7733	3.1229	2.5721	2.5240	3.0827		1.7686	2.5407	3.0994
H15	4.1992	5.4281	2.7853	2.1680	1.1072	2.1717	2.5170	4.7733	4.4295	2.5721	3.1229	3.0827	2.5240	1.7686		3.0994	2.5407
H16	5.2554	6.9151	4.2622	2.8312	2.1897	1.1047	1.7825	5.1922	5.4906	4.8031	4.4620	2.6038	3.1520	2.5407	3.0994		1.7817
H17	5.2554	6.9151	4.2622	2.8312	2.1897	1.1047	1.7825	5.4906	5.1922	4.4620	4.8031	3.1520	2.6038	3.0994	2.5407	1.7817

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	111.663	C1	C3	H10	109.192
C1	C3	H11	109.192	Cl2	C1	C3	111.966
Cl2	C1	H8	106.271	Cl2	C1	H9	106.271
C3	C1	H8	111.714	C3	C1	H9	111.714
C3	C4	C5	112.931	C3	C4	H12	109.610
C3	C4	H13	109.610	C4	C3	H10	109.990
C4	C3	H11	109.990	C4	C5	C6	113.028
C4	C5	H14	109.131	C4	C5	H15	109.131
C5	C4	H12	109.198	C5	C4	H13	109.198
C5	C6	H7	111.433	C5	C6	H16	111.207
C5	C6	H17	111.207	C6	C5	H14	109.647
C6	C5	H15	109.647	H7	C6	H16	107.656
H7	C6	H17	107.656	H8	C1	H9	108.594
H10	C3	H11	106.681	H12	C4	H13	106.061
H14	C5	H15	106.014	H16	C6	H17	107.489

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.411
2	Cl	-0.080
3	C	-0.278
4	C	-0.284
5	C	-0.280
6	C	-0.484
7	H	0.161
8	H	0.202
9	H	0.202
10	H	0.169
11	H	0.169
12	H	0.148
13	H	0.148
14	H	0.151
15	H	0.151
16	H	0.158
17	H	0.158

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

	x	y	z	Total
	1.629	-1.814	0.000	2.438
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.150	4.143	0.000
y	4.143	-48.759	0.000
z	0.000	0.000	-45.447

Traceless
	x	y	z
x	-3.047	4.143	0.000
y	4.143	-0.961	0.000
z	0.000	0.000	4.008

Polar
3z²-r²	8.015
x²-y²	-1.391
xy	4.143
xz	0.000
yz	0.000

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

	x	y	z
x	11.443	-2.170	0.000
y	-2.170	10.053	0.000
z	0.000	0.000	7.996

<r²> (average value of r²) Å²

<r²>	409.000
(<r²>)^1/2	20.224

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

using model chemistry: PBEPBE/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: PBEPBE/6-31G*

States and conformations

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