CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-656.869868
Energy at 298.15K	-656.881725
HF Energy	-656.869868
Nuclear repulsion energy	280.953633

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3009	33.26
2	A'	3022	2972	26.80
3	A'	2986	2937	23.70
4	A'	2980	2931	34.18
5	A'	2966	2918	29.69
6	A'	2951	2903	9.59
7	A'	1493	1468	6.23
8	A'	1483	1459	0.29
9	A'	1471	1446	1.57
10	A'	1467	1443	0.36
11	A'	1464	1440	0.16
12	A'	1391	1368	2.67
13	A'	1369	1346	0.09
14	A'	1341	1319	21.74
15	A'	1289	1268	12.12
16	A'	1223	1203	8.91
17	A'	1110	1091	2.17
18	A'	1056	1038	0.63
19	A'	1039	1022	8.96
20	A'	1006	989	1.71
21	A'	892	877	1.32
22	A'	722	710	48.77
23	A'	438	431	4.20
24	A'	333	328	0.85
25	A'	254	249	2.36
26	A'	112	110	1.21
27	A"	3082	3031	20.25
28	A"	3052	3001	51.02
29	A"	3031	2981	22.20
30	A"	3007	2957	19.23
31	A"	2982	2933	2.31
32	A"	1482	1457	7.50
33	A"	1306	1285	0.81
34	A"	1297	1275	0.35
35	A"	1263	1242	0.35
36	A"	1197	1178	0.06
37	A"	1087	1069	1.15
38	A"	951	935	0.02
39	A"	825	811	1.60
40	A"	748	735	0.20
41	A"	725	713	5.82
42	A"	245	241	0.00
43	A"	149	147	0.46
44	A"	101	99	0.23
45	A"	66	64	1.26

Unscaled Zero Point Vibrational Energy (zpe) 32754.9 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 32214.4 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 PBEPBEultrafine/6-31G*

A	B	C
0.49636	0.02592	0.02522

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.501	0.102	0.000
Cl2	-2.478	1.633	0.000
C3	0.000	0.379	0.000
C4	0.818	-0.926	0.000
C5	2.336	-0.681	0.000
C6	3.153	-1.980	0.000
H7	4.236	-1.773	0.000
H8	-1.807	-0.462	0.894
H9	-1.807	-0.462	-0.894
H10	0.256	0.985	-0.887
H11	0.256	0.985	0.887
H12	0.547	-1.533	0.886
H13	0.547	-1.533	-0.886
H14	2.605	-0.073	0.885
H15	2.605	-0.073	-0.885
H16	2.929	-2.593	0.891
H17	2.929	-2.593	-0.891

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8156	1.5267	2.5369	3.9162	5.0994	6.0366	1.1010	1.1010	2.1578	2.1578	2.7672	2.7672	4.2045	4.2045	5.2616	5.2616
Cl2	1.8156		2.7773	4.1725	5.3409	6.6909	7.5290	2.3751	2.3751	2.9469	2.9469	4.4679	4.4679	5.4346	5.4346	6.9198	6.9198
C3	1.5267	2.7773		1.5399	2.5648	3.9382	4.7516	2.1846	2.1846	1.1046	1.1046	2.1772	2.1772	2.7882	2.7882	4.2664	4.2664
C4	2.5369	4.1725	1.5399		1.5378	2.5626	3.5222	2.8111	2.8111	2.1804	2.1804	1.1073	1.1073	2.1690	2.1690	2.8335	2.8335
C5	3.9162	5.3409	2.5648	1.5378		1.5355	2.1923	4.2435	4.2435	2.8080	2.8080	2.1700	2.1700	1.1061	1.1061	2.1912	2.1912
C6	5.0994	6.6909	3.9382	2.5626	1.5355		1.1030	5.2636	5.2636	4.2394	4.2394	2.7883	2.7883	2.1723	2.1723	1.1040	1.1040
H7	6.0366	7.5290	4.7516	3.5222	2.1923	1.1030		6.2481	6.2481	4.9228	4.9228	3.8015	3.8015	2.5162	2.5162	1.7821	1.7821
H8	1.1010	2.3751	2.1846	2.8111	4.2435	5.2636	6.2481		1.7889	3.0864	2.5203	2.5863	3.1397	4.4291	4.7730	5.1926	5.4910
H9	1.1010	2.3751	2.1846	2.8111	4.2435	5.2636	6.2481	1.7889		2.5203	3.0864	3.1397	2.5863	4.7730	4.4291	5.4910	5.1926
H10	2.1578	2.9469	1.1046	2.1804	2.8080	4.2394	4.9228	3.0864	2.5203		1.7743	3.0934	2.5349	3.1267	2.5763	4.8066	4.4657
H11	2.1578	2.9469	1.1046	2.1804	2.8080	4.2394	4.9228	2.5203	3.0864	1.7743		2.5349	3.0934	2.5763	3.1267	4.4657	4.8066
H12	2.7672	4.4679	2.1772	1.1073	2.1700	2.7883	3.8015	2.5863	3.1397	3.0934	2.5349		1.7714	2.5229	3.0820	2.6065	3.1543
H13	2.7672	4.4679	2.1772	1.1073	2.1700	2.7883	3.8015	3.1397	2.5863	2.5349	3.0934	1.7714		3.0820	2.5229	3.1543	2.6065
H14	4.2045	5.4346	2.7882	2.1690	1.1061	2.1723	2.5162	4.4291	4.7730	3.1267	2.5763	2.5229	3.0820		1.7690	2.5399	3.0989
H15	4.2045	5.4346	2.7882	2.1690	1.1061	2.1723	2.5162	4.7730	4.4291	2.5763	3.1267	3.0820	2.5229	1.7690		3.0989	2.5399
H16	5.2616	6.9198	4.2664	2.8335	2.1912	1.1040	1.7821	5.1926	5.4910	4.8066	4.4657	2.6065	3.1543	2.5399	3.0989		1.7818
H17	5.2616	6.9198	4.2664	2.8335	2.1912	1.1040	1.7821	5.4910	5.1926	4.4657	4.8066	3.1543	2.6065	3.0989	2.5399	1.7818

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	111.634	C1	C3	H10	109.126
C1	C3	H11	109.126	Cl2	C1	C3	112.110
Cl2	C1	H8	106.457	Cl2	C1	H9	106.457
C3	C1	H8	111.447	C3	C1	H9	111.447
C3	C4	C5	112.886	C3	C4	H12	109.578
C3	C4	H13	109.578	C4	C3	H10	109.985
C4	C3	H11	109.985	C4	C5	C6	112.985
C4	C5	H14	109.154	C4	C5	H15	109.154
C5	C4	H12	109.169	C5	C4	H13	109.169
C5	C6	H7	111.319	C5	C6	H16	111.176
C5	C6	H17	111.176	C6	C5	H14	109.564
C6	C5	H15	109.564	H7	C6	H16	107.698
H7	C6	H17	107.698	H8	C1	H9	108.651
H10	C3	H11	106.861	H12	C4	H13	106.243
H14	C5	H15	106.190	H16	C6	H17	107.592

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.411
2	Cl	-0.080
3	C	-0.277
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
	1.634	-1.812	0.000	2.440
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.169	4.143	-0.003
y	4.143	-48.744	0.000
z	-0.003	0.000	-45.447

Traceless
	x	y	z
x	-3.074	4.143	-0.003
y	4.143	-0.936	0.000
z	-0.003	0.000	4.010

Polar
3z²-r²	8.020
x²-y²	-1.425
xy	4.143
xz	-0.003
yz	0.000

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

	x	y	z
x	11.451	-2.168	0.000
y	-2.168	10.044	-0.001
z	0.000	-0.001	7.994

<r²> (average value of r²) Å²

<r²>	409.023
(<r²>)^1/2	20.224

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

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

States and conformations

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