CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-655.134802
Energy at 298.15K	-655.146748
Nuclear repulsion energy	284.421631

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3021	21.74
2	A'	3007	2962	21.99
3	A'	2974	2929	35.78
4	A'	2974	2929	17.27
5	A'	2961	2917	28.10
6	A'	2941	2896	12.89
7	A'	1443	1421	17.15
8	A'	1434	1412	1.25
9	A'	1424	1403	2.93
10	A'	1420	1399	0.16
11	A'	1416	1395	0.39
12	A'	1360	1340	3.09
13	A'	1356	1336	11.75
14	A'	1317	1297	15.96
15	A'	1257	1238	16.84
16	A'	1195	1177	2.16
17	A'	1118	1102	1.95
18	A'	1085	1069	1.02
19	A'	1071	1054	9.47
20	A'	1035	1020	3.99
21	A'	896	883	1.86
22	A'	755	743	42.52
23	A'	444	438	3.05
24	A'	339	334	0.65
25	A'	259	255	1.93
26	A'	115	113	1.37
27	A"	3070	3024	9.28
28	A"	3053	3007	31.54
29	A"	3023	2978	21.35
30	A"	3005	2960	15.75
31	A"	2977	2932	3.83
32	A"	1434	1413	14.07
33	A"	1271	1252	1.40
34	A"	1264	1245	0.39
35	A"	1232	1214	0.44
36	A"	1171	1153	0.12
37	A"	1065	1049	1.76
38	A"	935	921	0.04
39	A"	814	802	1.95
40	A"	741	730	0.28
41	A"	720	710	5.99
42	A"	254	250	0.00
43	A"	158	156	0.35
44	A"	101	100	0.26
45	A"	74	73	1.31

Unscaled Zero Point Vibrational Energy (zpe) 32513.2 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 32025.5 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 LSDA/6-31+G**

A	B	C
0.50325	0.02672	0.02600

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.477	0.103	0.000
Cl2	-2.433	1.616	0.000
C3	0.000	0.373	0.000
C4	0.803	-0.911	0.000
C5	2.298	-0.674	0.000
C6	3.093	-1.960	0.000
H7	4.180	-1.774	0.000
H8	-1.783	-0.467	0.894
H9	-1.783	-0.467	-0.894
H10	0.261	0.983	-0.886
H11	0.261	0.983	0.886
H12	0.531	-1.523	0.885
H13	0.531	-1.523	-0.885
H14	2.566	-0.062	0.883
H15	2.566	-0.062	-0.883
H16	2.860	-2.572	0.890
H17	2.860	-2.572	-0.890

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7896	1.5017	2.4951	3.8540	5.0142	5.9606	1.1032	1.1032	2.1403	2.1403	2.7311	2.7311	4.1422	4.1422	5.1723	5.1723
Cl2	1.7896		2.7317	4.1051	5.2555	6.5818	7.4311	2.3577	2.3577	2.9051	2.9051	4.4067	4.4067	5.3465	5.3465	6.8071	6.8071
C3	1.5017	2.7317		1.5140	2.5251	3.8742	4.6993	2.1638	2.1638	1.1071	1.1071	2.1585	2.1585	2.7488	2.7488	4.2000	4.2000
C4	2.4951	4.1051	1.5140		1.5133	2.5192	3.4860	2.7716	2.7716	2.1600	2.1600	1.1098	1.1098	2.1472	2.1472	2.7894	2.7894
C5	3.8540	5.2555	2.5251	1.5133		1.5116	2.1802	4.1823	4.1823	2.7715	2.7715	2.1503	2.1503	1.1079	1.1079	2.1697	2.1697
C6	5.0142	6.5818	3.8742	2.5192	1.5116		1.1027	5.1773	5.1773	4.1795	4.1795	2.7457	2.7457	2.1584	2.1584	1.1049	1.1049
H7	5.9606	7.4311	4.6993	3.4860	2.1802	1.1027		6.1697	6.1697	4.8732	4.8732	3.7633	3.7633	2.5131	2.5131	1.7810	1.7810
H8	1.1032	2.3577	2.1638	2.7716	4.1823	5.1773	6.1697		1.7887	3.0736	2.5054	2.5435	3.1040	4.3677	4.7156	5.0974	5.4005
H9	1.1032	2.3577	2.1638	2.7716	4.1823	5.1773	6.1697	1.7887		2.5054	3.0736	3.1040	2.5435	4.7156	4.3677	5.4005	5.0974
H10	2.1403	2.9051	1.1071	2.1600	2.7715	4.1795	4.8732	3.0736	2.5054		1.7722	3.0805	2.5206	3.0885	2.5314	4.7481	4.4035
H11	2.1403	2.9051	1.1071	2.1600	2.7715	4.1795	4.8732	2.5054	3.0736	1.7722		2.5206	3.0805	2.5314	3.0885	4.4035	4.7481
H12	2.7311	4.4067	2.1585	1.1098	2.1503	2.7457	3.7633	2.5435	3.1040	3.0805	2.5206		1.7698	2.5053	3.0665	2.5539	3.1099
H13	2.7311	4.4067	2.1585	1.1098	2.1503	2.7457	3.7633	3.1040	2.5435	2.5206	3.0805	1.7698		3.0665	2.5053	3.1099	2.5539
H14	4.1422	5.3465	2.7488	2.1472	1.1079	2.1584	2.5131	4.3677	4.7156	3.0885	2.5314	2.5053	3.0665		1.7666	2.5269	3.0868
H15	4.1422	5.3465	2.7488	2.1472	1.1079	2.1584	2.5131	4.7156	4.3677	2.5314	3.0885	3.0665	2.5053	1.7666		3.0868	2.5269
H16	5.1723	6.8071	4.2000	2.7894	2.1697	1.1049	1.7810	5.0974	5.4005	4.7481	4.4035	2.5539	3.1099	2.5269	3.0868		1.7793
H17	5.1723	6.8071	4.2000	2.7894	2.1697	1.1049	1.7810	5.4005	5.0974	4.4035	4.7481	3.1099	2.5539	3.0868	2.5269	1.7793

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	111.660	C1	C3	H10	109.327
C1	C3	H11	109.327	Cl2	C1	C3	111.898
Cl2	C1	H8	106.765	Cl2	C1	H9	106.765
C3	C1	H8	111.417	C3	C1	H9	111.417
C3	C4	C5	113.040	C3	C4	H12	109.743
C3	C4	H13	109.743	C4	C3	H10	110.022
C4	C3	H11	110.022	C4	C5	C6	112.777
C4	C5	H14	109.021	C4	C5	H15	109.021
C5	C4	H12	109.149	C5	C4	H13	109.149
C5	C6	H7	112.068	C5	C6	H16	111.086
C5	C6	H17	111.086	C6	C5	H14	110.015
C6	C5	H15	110.015	H7	C6	H16	107.562
H7	C6	H17	107.562	H8	C1	H9	108.327
H10	C3	H11	106.338	H12	C4	H13	105.754
H14	C5	H15	105.741	H16	C6	H17	107.253

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.598
2	Cl	0.037
3	C	-0.206
4	C	-0.453
5	C	-0.180
6	C	-0.730
7	H	0.187
8	H	0.227
9	H	0.227
10	H	0.200
11	H	0.200
12	H	0.178
13	H	0.178
14	H	0.182
15	H	0.182
16	H	0.185
17	H	0.185

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

	x	y	z	Total
	1.600	-1.776	0.000	2.390
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.078	3.963	0.000
y	3.963	-50.018	0.000
z	0.000	0.000	-46.427

Traceless
	x	y	z
x	-2.856	3.963	0.000
y	3.963	-1.265	0.000
z	0.000	0.000	4.121

Polar
3z²-r²	8.242
x²-y²	-1.061
xy	3.963
xz	0.000
yz	0.000

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

	x	y	z
x	12.833	-1.983	0.000
y	-1.983	11.561	0.000
z	0.000	0.000	9.247

<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: LSDA/6-31+G**

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: LSDA/6-31+G**

States and conformations

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