CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-655.332255
Energy at 298.15K	-655.344637
Nuclear repulsion energy	283.820480

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 HF/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	2932	29.98
2	A'	3212	2918	58.34
3	A'	3171	2881	26.18
4	A'	3151	2863	33.72
5	A'	3144	2857	47.81
6	A'	3133	2847	11.44
7	A'	1632	1483	8.36
8	A'	1621	1473	0.03
9	A'	1615	1467	2.29
10	A'	1611	1463	0.49
11	A'	1607	1460	0.34
12	A'	1541	1400	0.10
13	A'	1537	1397	3.22
14	A'	1498	1361	16.50
15	A'	1434	1303	13.23
16	A'	1359	1235	14.81
17	A'	1215	1104	1.09
18	A'	1126	1023	0.13
19	A'	1114	1012	4.33
20	A'	1075	977	0.04
21	A'	963	875	1.96
22	A'	787	715	63.87
23	A'	480	437	3.62
24	A'	366	333	1.14
25	A'	276	251	2.00
26	A'	125	114	1.41
27	A"	3284	2984	17.59
28	A"	3212	2919	121.78
29	A"	3205	2912	5.56
30	A"	3173	2883	14.29
31	A"	3150	2862	1.85
32	A"	1615	1467	6.49
33	A"	1441	1309	0.47
34	A"	1434	1303	0.17
35	A"	1394	1267	0.02
36	A"	1326	1204	0.08
37	A"	1200	1090	0.28
38	A"	1043	947	0.01
39	A"	905	822	0.48
40	A"	812	738	0.03
41	A"	783	712	2.73
42	A"	262	238	0.00
43	A"	160	145	0.60
44	A"	109	99	0.20
45	A"	72	65	1.61

Unscaled Zero Point Vibrational Energy (zpe) 35297.9 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 32071.6 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 HF/6-311+G(3df,2p)

A	B	C
0.50785	0.02636	0.02564

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.494	0.115	0.000
Cl2	-2.434	1.644	0.000
C3	0.000	0.375	0.000
C4	0.798	-0.928	0.000
C5	2.308	-0.698	0.000
C6	3.109	-1.996	0.000
H7	4.174	-1.799	0.000
H8	-1.806	-0.428	0.878
H9	-1.806	-0.428	-0.878
H10	0.257	0.967	-0.871
H11	0.257	0.967	0.871
H12	0.527	-1.520	0.871
H13	0.527	-1.520	-0.871
H14	2.580	-0.106	0.869
H15	2.580	-0.106	-0.869
H16	2.883	-2.595	0.876
H17	2.883	-2.595	-0.876

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7947	1.5168	2.5188	3.8883	5.0641	5.9830	1.0782	1.0782	2.1336	2.1336	2.7415	2.7415	4.1718	4.1718	5.2230	5.2230
Cl2	1.7947		2.7450	4.1309	5.2890	6.6314	7.4516	2.3364	2.3364	2.9083	2.9083	4.4199	4.4199	5.3814	5.3814	6.8570	6.8570
C3	1.5168	2.7450		1.5283	2.5454	3.9100	4.7066	2.1625	2.1625	1.0843	1.0843	2.1511	2.1511	2.7647	2.7647	4.2317	4.2317
C4	2.5188	4.1309	1.5283		1.5270	2.5453	3.4864	2.7932	2.7932	2.1550	2.1550	1.0874	1.0874	2.1458	2.1458	2.8100	2.8100
C5	3.8883	5.2890	2.5454	1.5270		1.5253	2.1668	4.2150	4.2150	2.7821	2.7821	2.1463	2.1463	1.0864	1.0864	2.1676	2.1676
C6	5.0641	6.6314	3.9100	2.5453	1.5253		1.0837	5.2327	5.2327	4.2043	4.2043	2.7661	2.7661	2.1468	2.1468	1.0849	1.0849
H7	5.9830	7.4516	4.7066	3.4864	2.1668	1.0837		6.1976	6.1976	4.8743	4.8743	3.7604	3.7604	2.4827	2.4827	1.7515	1.7515
H8	1.0782	2.3364	2.1625	2.7932	4.2150	5.2327	6.1976		1.7561	3.0431	2.4901	2.5754	3.1130	4.3973	4.7318	5.1659	5.4556
H9	1.0782	2.3364	2.1625	2.7932	4.2150	5.2327	6.1976	1.7561		2.4901	3.0431	3.1130	2.5754	4.7318	4.3973	5.4556	5.1659
H10	2.1336	2.9083	1.0843	2.1550	2.7821	4.2043	4.8743	3.0431	2.4901		1.7425	3.0485	2.5018	3.0950	2.5591	4.7588	4.4264
H11	2.1336	2.9083	1.0843	2.1550	2.7821	4.2043	4.8743	2.4901	3.0431	1.7425		2.5018	3.0485	2.5591	3.0950	4.4264	4.7588
H12	2.7415	4.4199	2.1511	1.0874	2.1463	2.7661	3.7604	2.5754	3.1130	3.0485	2.5018		1.7414	2.4927	3.0401	2.5906	3.1245
H13	2.7415	4.4199	2.1511	1.0874	2.1463	2.7661	3.7604	3.1130	2.5754	2.5018	3.0485	1.7414		3.0401	2.4927	3.1245	2.5906
H14	4.1718	5.3814	2.7647	2.1458	1.0864	2.1468	2.4827	4.3973	4.7318	3.0950	2.5591	2.4927	3.0401		1.7390	2.5077	3.0554
H15	4.1718	5.3814	2.7647	2.1458	1.0864	2.1468	2.4827	4.7318	4.3973	2.5591	3.0950	3.0401	2.4927	1.7390		3.0554	2.5077
H16	5.2230	6.8570	4.2317	2.8100	2.1676	1.0849	1.7515	5.1659	5.4556	4.7588	4.4264	2.5906	3.1245	2.5077	3.0554		1.7522
H17	5.2230	6.8570	4.2317	2.8100	2.1676	1.0849	1.7515	5.4556	5.1659	4.4264	4.7588	3.1245	2.5906	3.0554	2.5077	1.7522

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	111.618	C1	C3	H10	109.090
C1	C3	H11	109.090	Cl2	C1	C3	111.699
Cl2	C1	H8	106.126	Cl2	C1	H9	106.126
C3	C1	H8	111.768	C3	C1	H9	111.768
C3	C4	C5	112.844	C3	C4	H12	109.494
C3	C4	H13	109.494	C4	C3	H10	109.990
C4	C3	H11	109.990	C4	C5	C6	113.005
C4	C5	H14	109.228	C4	C5	H15	109.228
C5	C4	H12	109.205	C5	C4	H13	109.205
C5	C6	H7	111.167	C5	C6	H16	111.165
C5	C6	H17	111.165	C6	C5	H14	109.416
C6	C5	H15	109.416	H7	C6	H16	107.734
H7	C6	H17	107.734	H8	C1	H9	109.039
H10	C3	H11	106.941	H12	C4	H13	106.393
H14	C5	H15	106.328	H16	C6	H17	107.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.436
2	Cl	-0.353
3	C	0.247
4	C	-0.456
5	C	-0.041
6	C	-0.484
7	H	0.120
8	H	0.166
9	H	0.166
10	H	0.144
11	H	0.144
12	H	0.141
13	H	0.141
14	H	0.121
15	H	0.121
16	H	0.129
17	H	0.129

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

	x	y	z	Total
	1.648	-1.908	0.000	2.521
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.469	4.661	0.000
y	4.661	-50.069	0.000
z	0.000	0.000	-46.068

Traceless
	x	y	z
x	-3.401	4.661	0.000
y	4.661	-1.300	0.000
z	0.000	0.000	4.700

Polar
3z²-r²	9.401
x²-y²	-1.401
xy	4.661
xz	0.000
yz	0.000

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

	x	y	z
x	12.393	-1.969	0.000
y	-1.969	11.189	0.000
z	0.000	0.000	9.133

<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: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

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