CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-657.220100
Energy at 298.15K	-657.232231
HF Energy	-657.220100
Nuclear repulsion energy	283.254409

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	2991	28.64
2	A'	3128	2963	22.09
3	A'	3093	2929	19.34
4	A'	3080	2917	41.22
5	A'	3078	2915	12.22
6	A'	3061	2899	9.89
7	A'	1542	1461	6.32
8	A'	1533	1452	0.41
9	A'	1523	1443	2.17
10	A'	1520	1440	0.10
11	A'	1517	1437	0.17
12	A'	1447	1371	3.78
13	A'	1440	1364	1.22
14	A'	1402	1328	19.47
15	A'	1343	1272	13.45
16	A'	1273	1206	6.63
17	A'	1154	1093	2.16
18	A'	1098	1040	0.24
19	A'	1084	1026	6.01
20	A'	1049	993	1.41
21	A'	929	880	1.21
22	A'	775	734	46.84
23	A'	459	435	3.14
24	A'	351	332	0.85
25	A'	264	250	1.98
26	A'	120	114	1.35
27	A"	3189	3020	14.71
28	A"	3156	2989	49.09
29	A"	3139	2973	19.95
30	A"	3119	2953	13.81
31	A"	3094	2930	3.46
32	A"	1535	1453	7.57
33	A"	1353	1282	1.09
34	A"	1346	1275	0.36
35	A"	1309	1240	0.26
36	A"	1241	1176	0.12
37	A"	1133	1073	0.98
38	A"	993	940	0.01
39	A"	863	818	1.15
40	A"	775	734	0.11
41	A"	748	709	3.97
42	A"	267	253	0.00
43	A"	164	155	0.33
44	A"	109	103	0.08
45	A"	65	62	1.75

Unscaled Zero Point Vibrational Energy (zpe) 34010.6 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 32208.0 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 M06-2X/6-31G*

A	B	C
0.50119	0.02639	0.02567

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.503	0.111	0.000
Cl2	-2.470	1.613	0.000
C3	0.000	0.386	0.000
C4	0.817	-0.919	0.000
C5	2.332	-0.668	0.000
C6	3.144	-1.973	0.000
H7	4.220	-1.781	0.000
H8	-1.787	-0.460	0.886
H9	-1.787	-0.460	-0.886
H10	0.250	0.979	-0.886
H11	0.250	0.979	0.886
H12	0.556	-1.513	0.884
H13	0.556	-1.513	-0.884
H14	2.591	-0.073	0.883
H15	2.591	-0.073	-0.883
H16	2.907	-2.569	0.886
H17	2.907	-2.569	-0.886

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7865	1.5278	2.5378	3.9128	5.0926	6.0278	1.0920	1.0920	2.1468	2.1468	2.7671	2.7671	4.1923	4.1923	5.2361	5.2361
Cl2	1.7865		2.7579	4.1487	5.3158	6.6615	7.5021	2.3559	2.3559	2.9295	2.9295	4.4395	4.4395	5.4074	5.4074	6.8696	6.8696
C3	1.5278	2.7579		1.5395	2.5589	3.9307	4.7444	2.1668	2.1668	1.0945	1.0945	2.1675	2.1675	2.7759	2.7759	4.2393	4.2393
C4	2.5378	4.1487	1.5395		1.5359	2.5549	3.5112	2.7883	2.7883	2.1698	2.1698	1.0970	1.0970	2.1551	2.1551	2.8071	2.8071
C5	3.9128	5.3158	2.5589	1.5359		1.5376	2.1925	4.2181	4.2181	2.7985	2.7985	2.1568	2.1568	1.0956	1.0956	2.1755	2.1755
C6	5.0926	6.6615	3.9307	2.5549	1.5376		1.0935	5.2332	5.2332	4.2281	4.2281	2.7734	2.7734	2.1670	2.1670	1.0935	1.0935
H7	6.0278	7.5021	4.7444	3.5112	2.1925	1.0935		6.2143	6.2143	4.9164	4.9164	3.7793	3.7793	2.5202	2.5202	1.7690	1.7690
H8	1.0920	2.3559	2.1668	2.7883	4.2181	5.2332	6.2143		1.7728	3.0592	2.4937	2.5684	3.1196	4.3954	4.7381	5.1463	5.4428
H9	1.0920	2.3559	2.1668	2.7883	4.2181	5.2332	6.2143	1.7728		2.4937	3.0592	3.1196	2.5684	4.7381	4.3954	5.4428	5.1463
H10	2.1468	2.9295	1.0945	2.1698	2.7985	4.2281	4.9164	3.0592	2.4937		1.7711	3.0720	2.5109	3.1174	2.5673	4.7742	4.4334
H11	2.1468	2.9295	1.0945	2.1698	2.7985	4.2281	4.9164	2.4937	3.0592	1.7711		2.5109	3.0720	2.5673	3.1174	4.4334	4.7742
H12	2.7671	4.4395	2.1675	1.0970	2.1568	2.7734	3.7793	2.5684	3.1196	3.0720	2.5109		1.7688	2.4936	3.0563	2.5779	3.1272
H13	2.7671	4.4395	2.1675	1.0970	2.1568	2.7734	3.7793	3.1196	2.5684	2.5109	3.0720	1.7688		3.0563	2.4936	3.1272	2.5779
H14	4.1923	5.4074	2.7759	2.1551	1.0956	2.1670	2.5202	4.3954	4.7381	3.1174	2.5673	2.4936	3.0563		1.7656	2.5164	3.0757
H15	4.1923	5.4074	2.7759	2.1551	1.0956	2.1670	2.5202	4.7381	4.3954	2.5673	3.1174	3.0563	2.4936	1.7656		3.0757	2.5164
H16	5.2361	6.8696	4.2393	2.8071	2.1755	1.0935	1.7690	5.1463	5.4428	4.7742	4.4334	2.5779	3.1272	2.5164	3.0757		1.7715
H17	5.2361	6.8696	4.2393	2.8071	2.1755	1.0935	1.7690	5.4428	5.1463	4.4334	4.7742	3.1272	2.5779	3.0757	2.5164	1.7715

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	111.659	C1	C3	H10	108.777
C1	C3	H11	108.777	Cl2	C1	C3	112.398
Cl2	C1	H8	107.387	Cl2	C1	H9	107.387
C3	C1	H8	110.496	C3	C1	H9	110.496
C3	C4	C5	112.623	C3	C4	H12	109.451
C3	C4	H13	109.451	C4	C3	H10	109.771
C4	C3	H11	109.771	C4	C5	C6	112.458
C4	C5	H14	108.817	C4	C5	H15	108.817
C5	C4	H12	108.862	C5	C4	H13	108.862
C5	C6	H7	111.768	C5	C6	H16	110.409
C5	C6	H17	110.409	C6	C5	H14	109.620
C6	C5	H15	109.620	H7	C6	H16	107.972
H7	C6	H17	107.972	H8	C1	H9	108.521
H10	C3	H11	108.005	H12	C4	H13	107.455
H14	C5	H15	107.371	H16	C6	H17	108.191

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.406
2	Cl	-0.083
3	C	-0.290
4	C	-0.293
5	C	-0.291
6	C	-0.481
7	H	0.164
8	H	0.206
9	H	0.206
10	H	0.173
11	H	0.173
12	H	0.150
13	H	0.150
14	H	0.154
15	H	0.154
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
	1.599	-1.813	0.000	2.417
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.459	4.185	0.000
y	4.185	-49.072	0.000
z	0.000	0.000	-45.652

Traceless
	x	y	z
x	-3.097	4.185	0.000
y	4.185	-1.017	0.000
z	0.000	0.000	4.114

Polar
3z²-r²	8.228
x²-y²	-1.387
xy	4.185
xz	0.000
yz	0.000

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

	x	y	z
x	10.756	-1.923	0.000
y	-1.923	9.738	0.000
z	0.000	0.000	7.870

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/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: M06-2X/6-31G*

States and conformations

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