CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-654.074444
Energy at 298.15K	-654.086739
HF Energy	-654.074444
Nuclear repulsion energy	281.879119

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	2982	27.91
2	A'	3140	2974	18.34
3	A'	3127	2962	6.61
4	A'	3119	2954	11.62
5	A'	3103	2939	6.31
6	A'	3081	2918	19.60
7	A'	1577	1494	13.61
8	A'	1568	1485	4.17
9	A'	1560	1477	2.43
10	A'	1555	1472	0.34
11	A'	1551	1469	1.57
12	A'	1477	1399	7.17
13	A'	1432	1357	0.75
14	A'	1420	1345	9.62
15	A'	1372	1299	17.79
16	A'	1315	1245	3.69
17	A'	1157	1096	9.24
18	A'	1075	1019	0.09
19	A'	1057	1001	6.90
20	A'	1021	967	1.16
21	A'	927	878	1.70
22	A'	742	702	44.15
23	A'	466	441	4.09
24	A'	356	337	1.09
25	A'	266	252	2.26
26	A'	121	115	1.28
27	A"	3203	3034	14.28
28	A"	3180	3012	48.02
29	A"	3171	3003	0.16
30	A"	3153	2986	0.52
31	A"	3134	2968	1.90
32	A"	1579	1496	10.70
33	A"	1389	1316	0.90
34	A"	1381	1308	0.20
35	A"	1341	1271	0.34
36	A"	1267	1200	0.01
37	A"	1156	1095	0.99
38	A"	1027	973	0.03
39	A"	894	847	2.10
40	A"	804	761	0.12
41	A"	775	734	7.94
42	A"	290	274	0.00
43	A"	171	162	0.25
44	A"	138	131	0.28
45	A"	67	63	1.64

Unscaled Zero Point Vibrational Energy (zpe) 34425.0 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 32607.4 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/3-21G*

A	B	C
0.49196	0.02617	0.02545

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.500	0.083	0.000
Cl2	-2.469	1.616	0.000
C3	0.000	0.385	0.000
C4	0.816	-0.924	0.000
C5	2.334	-0.653	0.000
C6	3.141	-1.965	0.000
H7	4.217	-1.769	0.000
H8	-1.791	-0.474	0.892
H9	-1.791	-0.474	-0.892
H10	0.250	0.980	-0.886
H11	0.250	0.980	0.886
H12	0.556	-1.519	0.885
H13	0.556	-1.519	-0.885
H14	2.592	-0.057	0.884
H15	2.592	-0.057	-0.884
H16	2.898	-2.561	0.887
H17	2.898	-2.561	-0.887

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8129	1.5303	2.5262	3.9040	5.0732	6.0097	1.0910	1.0910	2.1563	2.1563	2.7537	2.7537	4.1891	4.1891	5.2083	5.2083
Cl2	1.8129		2.7588	4.1524	5.3114	6.6553	7.4937	2.3715	2.3715	2.9290	2.9290	4.4460	4.4460	5.4029	5.4029	6.8584	6.8584
C3	1.5303	2.7588		1.5422	2.5539	3.9227	4.7350	2.1772	2.1772	1.0957	1.0957	2.1723	2.1723	2.7739	2.7739	4.2264	4.2264
C4	2.5262	4.1524	1.5422		1.5412	2.5471	3.5038	2.7919	2.7919	2.1743	2.1743	1.0982	1.0982	2.1645	2.1645	2.7931	2.7931
C5	3.9040	5.3114	2.5539	1.5412		1.5409	2.1891	4.2235	4.2235	2.7915	2.7915	2.1662	2.1662	1.0967	1.0967	2.1784	2.1784
C6	5.0732	6.6553	3.9227	2.5471	1.5409		1.0938	5.2286	5.2286	4.2209	4.2209	2.7677	2.7677	2.1736	2.1736	1.0953	1.0953
H7	6.0097	7.4937	4.7350	3.5038	2.1891	1.0938		6.2098	6.2098	4.9070	4.9070	3.7739	3.7739	2.5204	2.5204	1.7751	1.7751
H8	1.0910	2.3715	2.1772	2.7919	4.2235	5.2286	6.2098		1.7830	3.0717	2.5054	2.5695	3.1238	4.4028	4.7472	5.1324	5.4318
H9	1.0910	2.3715	2.1772	2.7919	4.2235	5.2286	6.2098	1.7830		2.5054	3.0717	3.1238	2.5695	4.7472	4.4028	5.4318	5.1324
H10	2.1563	2.9290	1.0957	2.1743	2.7915	4.2209	4.9070	3.0717	2.5054		1.7713	3.0781	2.5178	3.1132	2.5616	4.7636	4.4215
H11	2.1563	2.9290	1.0957	2.1743	2.7915	4.2209	4.9070	2.5054	3.0717	1.7713		2.5178	3.0781	2.5616	3.1132	4.4215	4.7636
H12	2.7537	4.4460	2.1723	1.0982	2.1662	2.7677	3.7739	2.5695	3.1238	3.0781	2.5178		1.7701	2.5066	3.0678	2.5629	3.1159
H13	2.7537	4.4460	2.1723	1.0982	2.1662	2.7677	3.7739	3.1238	2.5695	2.5178	3.0781	1.7701		3.0678	2.5066	3.1159	2.5629
H14	4.1891	5.4029	2.7739	2.1645	1.0967	2.1736	2.5204	4.4028	4.7472	3.1132	2.5616	2.5066	3.0678		1.7672	2.5225	3.0819
H15	4.1891	5.4029	2.7739	2.1645	1.0967	2.1736	2.5204	4.7472	4.4028	2.5616	3.1132	3.0678	2.5066	1.7672		3.0819	2.5225
H16	5.2083	6.8584	4.2264	2.7931	2.1784	1.0953	1.7751	5.1324	5.4318	4.7636	4.4215	2.5629	3.1159	2.5225	3.0819		1.7740
H17	5.2083	6.8584	4.2264	2.7931	2.1784	1.0953	1.7751	5.4318	5.1324	4.4215	4.7636	3.1159	2.5629	3.0819	2.5225	1.7740

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	110.607	C1	C3	H10	109.281
C1	C3	H11	109.281	Cl2	C1	C3	110.931
Cl2	C1	H8	106.854	Cl2	C1	H9	106.854
C3	C1	H8	111.207	C3	C1	H9	111.207
C3	C4	C5	111.846	C3	C4	H12	109.575
C3	C4	H13	109.575	C4	C3	H10	109.878
C4	C3	H11	109.878	C4	C5	C6	111.465
C4	C5	H14	109.116	C4	C5	H15	109.116
C5	C4	H12	109.169	C5	C4	H13	109.169
C5	C6	H7	111.247	C5	C6	H16	110.307
C5	C6	H17	110.307	C6	C5	H14	109.848
C6	C5	H15	109.848	H7	C6	H16	108.367
H7	C6	H17	108.367	H8	C1	H9	109.602
H10	C3	H11	107.865	H12	C4	H13	107.401
H14	C5	H15	107.354	H16	C6	H17	108.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.485
2	Cl	-0.077
3	C	-0.398
4	C	-0.382
5	C	-0.404
6	C	-0.569
7	H	0.200
8	H	0.247
9	H	0.247
10	H	0.219
11	H	0.219
12	H	0.197
13	H	0.197
14	H	0.201
15	H	0.201
16	H	0.195
17	H	0.195

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

	x	y	z	Total
	1.647	-1.873	0.000	2.494
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.828	4.241	0.000
y	4.241	-49.227	0.000
z	0.000	0.000	-45.996

Traceless
	x	y	z
x	-3.216	4.241	0.000
y	4.241	-0.815	0.000
z	0.000	0.000	4.031

Polar
3z²-r²	8.062
x²-y²	-1.601
xy	4.241
xz	0.000
yz	0.000

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

	x	y	z
x	10.258	-1.973	0.000
y	-1.973	9.213	0.000
z	0.000	0.000	7.343

<r²> (average value of r²) Å²

<r²>	405.837
(<r²>)^1/2	20.145

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

using model chemistry: M06-2X/3-21G*

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/3-21G*

States and conformations

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