CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-656.978493
Energy at 298.15K	-656.990411
Nuclear repulsion energy	281.845227

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3035	3014	33.21
2	A'	3003	2983	26.62
3	A'	2969	2948	25.22
4	A'	2963	2942	36.26
5	A'	2953	2932	26.42
6	A'	2937	2917	8.57
7	A'	1461	1451	9.37
8	A'	1451	1441	0.29
9	A'	1440	1430	1.28
10	A'	1435	1425	0.30
11	A'	1432	1422	0.27
12	A'	1367	1357	3.03
13	A'	1346	1337	0.31
14	A'	1321	1312	13.34
15	A'	1269	1260	10.46
16	A'	1208	1200	7.76
17	A'	1100	1092	1.52
18	A'	1047	1040	0.51
19	A'	1030	1023	8.83
20	A'	995	988	1.07
21	A'	884	878	1.18
22	A'	718	713	44.06
23	A'	437	434	3.61
24	A'	333	331	0.63
25	A'	253	251	1.89
26	A'	116	115	1.14
27	A"	3058	3037	16.86
28	A"	3028	3007	51.18
29	A"	3008	2987	21.92
30	A"	2986	2965	14.61
31	A"	2961	2940	2.15
32	A"	1451	1441	7.56
33	A"	1290	1281	0.49
34	A"	1281	1272	0.32
35	A"	1245	1236	0.17
36	A"	1181	1173	0.08
37	A"	1068	1060	0.75
38	A"	941	934	0.04
39	A"	817	812	1.05
40	A"	739	734	0.14
41	A"	716	711	5.36
42	A"	245	244	0.00
43	A"	154	153	0.34
44	A"	103	103	0.29
45	A"	73	72	1.18

Unscaled Zero Point Vibrational Energy (zpe) 32421.9 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 32198.2 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 PBEPBE/cc-pVTZ

A	B	C
0.49969	0.02607	0.02537

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.495	0.110	0.000
Cl2	-2.454	1.650	0.000
C3	0.000	0.374	0.000
C4	0.807	-0.929	0.000
C5	2.321	-0.698	0.000
C6	3.126	-1.997	0.000
H7	4.208	-1.801	0.000
H8	-1.813	-0.444	0.892
H9	-1.813	-0.444	-0.892
H10	0.261	0.978	-0.883
H11	0.261	0.978	0.883
H12	0.533	-1.534	0.882
H13	0.533	-1.534	-0.882
H14	2.594	-0.093	0.880
H15	2.594	-0.093	-0.880
H16	2.898	-2.607	0.887
H17	2.898	-2.607	-0.887

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8135	1.5182	2.5262	3.9008	5.0793	6.0145	1.0969	1.0969	2.1486	2.1486	2.7561	2.7561	4.1874	4.1874	5.2411	5.2411
Cl2	1.8135		2.7654	4.1576	5.3205	6.6660	7.5020	2.3641	2.3641	2.9324	2.9324	4.4539	4.4539	5.4116	5.4116	6.8953	6.8953
C3	1.5182	2.7654		1.5332	2.5566	3.9239	4.7366	2.1794	2.1794	1.1012	1.1012	2.1688	2.1688	2.7784	2.7784	4.2511	4.2511
C4	2.5262	4.1576	1.5332		1.5313	2.5530	3.5102	2.8100	2.8100	2.1718	2.1718	1.1039	1.1039	2.1601	2.1601	2.8235	2.8235
C5	3.9008	5.3205	2.5566	1.5313		1.5288	2.1856	4.2364	4.2364	2.7987	2.7987	2.1618	2.1618	1.1026	1.1026	2.1828	2.1828
C6	5.0793	6.6660	3.9239	2.5530	1.5288		1.0988	5.2538	5.2538	4.2242	4.2242	2.7777	2.7777	2.1650	2.1650	1.1003	1.1003
H7	6.0145	7.5020	4.7366	3.5102	2.1856	1.0988		6.2355	6.2355	4.9074	4.9074	3.7880	3.7880	2.5100	2.5100	1.7749	1.7749
H8	1.0969	2.3641	2.1794	2.8100	4.2364	5.2538	6.2355		1.7842	3.0776	2.5141	2.5870	3.1367	4.4202	4.7623	5.1836	5.4805
H9	1.0969	2.3641	2.1794	2.8100	4.2364	5.2538	6.2355	1.7842		2.5141	3.0776	3.1367	2.5870	4.7623	4.4202	5.4805	5.1836
H10	2.1486	2.9324	1.1012	2.1718	2.7987	4.2242	4.9074	3.0776	2.5141		1.7658	3.0824	2.5273	3.1141	2.5668	4.7897	4.4506
H11	2.1486	2.9324	1.1012	2.1718	2.7987	4.2242	4.9074	2.5141	3.0776	1.7658		2.5273	3.0824	2.5668	3.1141	4.4506	4.7897
H12	2.7561	4.4539	2.1688	1.1039	2.1618	2.7777	3.7880	2.5870	3.1367	3.0824	2.5273		1.7634	2.5148	3.0707	2.5967	3.1419
H13	2.7561	4.4539	2.1688	1.1039	2.1618	2.7777	3.7880	3.1367	2.5870	2.5273	3.0824	1.7634		3.0707	2.5148	3.1419	2.5967
H14	4.1874	5.4116	2.7784	2.1601	1.1026	2.1650	2.5100	4.4202	4.7623	3.1141	2.5668	2.5148	3.0707		1.7608	2.5327	3.0885
H15	4.1874	5.4116	2.7784	2.1601	1.1026	2.1650	2.5100	4.7623	4.4202	2.5668	3.1141	3.0707	2.5148	1.7608		3.0885	2.5327
H16	5.2411	6.8953	4.2511	2.8235	2.1828	1.1003	1.7749	5.1836	5.4805	4.7897	4.4506	2.5967	3.1419	2.5327	3.0885		1.7743
H17	5.2411	6.8953	4.2511	2.8235	2.1828	1.1003	1.7749	5.4805	5.1836	4.4506	4.7897	3.1419	2.5967	3.0885	2.5327	1.7743

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	111.765	C1	C3	H10	109.186
C1	C3	H11	109.186	Cl2	C1	C3	111.894
Cl2	C1	H8	105.998	Cl2	C1	H9	105.998
C3	C1	H8	111.887	C3	C1	H9	111.887
C3	C4	C5	113.079	C3	C4	H12	109.584
C3	C4	H13	109.584	C4	C3	H10	109.979
C4	C3	H11	109.979	C4	C5	C6	113.085
C4	C5	H14	109.110	C4	C5	H15	109.110
C5	C4	H12	109.169	C5	C4	H13	109.169
C5	C6	H7	111.512	C5	C6	H16	111.203
C5	C6	H17	111.203	C6	C5	H14	109.658
C6	C5	H15	109.658	H7	C6	H16	107.629
H7	C6	H17	107.629	H8	C1	H9	108.830
H10	C3	H11	106.604	H12	C4	H13	106.010
H14	C5	H15	105.969	H16	C6	H17	107.470

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.108
2	Cl	-0.179
3	C	-0.144
4	C	-0.143
5	C	-0.144
6	C	-0.294
7	H	0.098
8	H	0.113
9	H	0.113
10	H	0.094
11	H	0.094
12	H	0.076
13	H	0.076
14	H	0.082
15	H	0.082
16	H	0.091
17	H	0.091

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

	x	y	z	Total
	1.539	-1.698	0.000	2.292
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.721	3.956	0.000
y	3.956	-49.571	0.000
z	0.000	0.000	-46.035

Traceless
	x	y	z
x	-2.918	3.956	0.000
y	3.956	-1.193	0.000
z	0.000	0.000	4.111

Polar
3z²-r²	8.221
x²-y²	-1.150
xy	3.956
xz	0.000
yz	0.000

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

	x	y	z
x	13.408	-2.381	0.000
y	-2.381	11.771	0.000
z	0.000	0.000	9.240

<r²> (average value of r²) Å²

<r²>	407.244
(<r²>)^1/2	20.180

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

using model chemistry: PBEPBE/cc-pVTZ

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: PBEPBE/cc-pVTZ

States and conformations

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