CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-656.952691
Energy at 298.15K	-656.964595
Nuclear repulsion energy	281.240821

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	3013	35.37
2	A'	3010	2983	27.77
3	A'	2971	2944	26.46
4	A'	2965	2938	37.31
5	A'	2955	2928	28.38
6	A'	2939	2912	9.47
7	A'	1463	1450	10.05
8	A'	1453	1440	0.43
9	A'	1442	1428	1.17
10	A'	1438	1425	0.38
11	A'	1434	1421	0.44
12	A'	1368	1356	4.40
13	A'	1350	1338	0.05
14	A'	1326	1314	18.51
15	A'	1276	1264	14.24
16	A'	1214	1203	6.17
17	A'	1100	1090	2.25
18	A'	1050	1040	0.50
19	A'	1034	1024	10.02
20	A'	998	989	1.34
21	A'	885	877	1.27
22	A'	713	707	50.72
23	A'	438	434	4.00
24	A'	333	330	0.79
25	A'	253	251	2.13
26	A'	116	114	1.31
27	A"	3069	3041	18.57
28	A"	3033	3005	56.77
29	A"	3013	2986	23.46
30	A"	2990	2963	16.63
31	A"	2966	2939	2.31
32	A"	1453	1440	8.66
33	A"	1292	1280	0.67
34	A"	1285	1274	0.66
35	A"	1248	1236	0.54
36	A"	1181	1170	0.21
37	A"	1076	1066	1.81
38	A"	944	935	0.00
39	A"	820	812	1.68
40	A"	742	735	0.36
41	A"	719	712	5.35
42	A"	245	242	0.00
43	A"	152	151	0.36
44	A"	99	98	0.27
45	A"	72	71	1.25

Unscaled Zero Point Vibrational Energy (zpe) 32480.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 32184.6 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 PBEPBE/6-311G**

A	B	C
0.49789	0.02595	0.02525

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.497	0.108	0.000
Cl2	-2.461	1.652	0.000
C3	0.000	0.373	0.000
C4	0.810	-0.932	0.000
C5	2.326	-0.698	0.000
C6	3.135	-1.998	0.000
H7	4.217	-1.799	0.000
H8	-1.816	-0.444	0.895
H9	-1.816	-0.444	-0.895
H10	0.262	0.978	-0.885
H11	0.262	0.978	0.885
H12	0.536	-1.538	0.883
H13	0.536	-1.538	-0.883
H14	2.598	-0.091	0.882
H15	2.598	-0.091	-0.882
H16	2.908	-2.609	0.889
H17	2.908	-2.609	-0.889

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8201	1.5206	2.5305	3.9073	5.0884	6.0244	1.0985	1.0985	2.1524	2.1524	2.7613	2.7613	4.1942	4.1942	5.2520	5.2520
Cl2	1.8201		2.7733	4.1682	5.3327	6.6810	7.5174	2.3689	2.3689	2.9409	2.9409	4.4654	4.4654	5.4234	5.4234	6.9123	6.9123
C3	1.5206	2.7733		1.5359	2.5609	3.9307	4.7440	2.1829	2.1829	1.1031	1.1031	2.1729	2.1729	2.7830	2.7830	4.2597	4.2597
C4	2.5305	4.1682	1.5359		1.5343	2.5579	3.5162	2.8160	2.8160	2.1750	2.1750	1.1059	1.1059	2.1642	2.1642	2.8299	2.8299
C5	3.9073	5.3327	2.5609	1.5343		1.5313	2.1886	4.2447	4.2447	2.8025	2.8025	2.1658	2.1658	1.1046	1.1046	2.1870	2.1870
C6	5.0884	6.6810	3.9307	2.5579	1.5313		1.1006	5.2650	5.2650	4.2304	4.2304	2.7830	2.7830	2.1685	2.1685	1.1022	1.1022
H7	6.0244	7.5174	4.7440	3.5162	2.1886	1.1006		6.2475	6.2475	4.9137	4.9137	3.7947	3.7947	2.5133	2.5133	1.7775	1.7775
H8	1.0985	2.3689	2.1829	2.8160	4.2447	5.2650	6.2475		1.7891	3.0828	2.5174	2.5936	3.1445	4.4281	4.7711	5.1964	5.4939
H9	1.0985	2.3689	2.1829	2.8160	4.2447	5.2650	6.2475	1.7891		2.5174	3.0828	3.1445	2.5936	4.7711	4.4281	5.4939	5.1964
H10	2.1524	2.9409	1.1031	2.1750	2.8025	4.2304	4.9137	3.0828	2.5174		1.7696	3.0875	2.5311	3.1185	2.5698	4.7980	4.4582
H11	2.1524	2.9409	1.1031	2.1750	2.8025	4.2304	4.9137	2.5174	3.0828	1.7696		2.5311	3.0875	2.5698	3.1185	4.4582	4.7980
H12	2.7613	4.4654	2.1729	1.1059	2.1658	2.7830	3.7947	2.5936	3.1445	3.0875	2.5311		1.7669	2.5193	3.0762	2.6029	3.1489
H13	2.7613	4.4654	2.1729	1.1059	2.1658	2.7830	3.7947	3.1445	2.5936	2.5311	3.0875	1.7669		3.0762	2.5193	3.1489	2.6029
H14	4.1942	5.4234	2.7830	2.1642	1.1046	2.1685	2.5133	4.4281	4.7711	3.1185	2.5698	2.5193	3.0762		1.7639	2.5374	3.0941
H15	4.1942	5.4234	2.7830	2.1642	1.1046	2.1685	2.5133	4.7711	4.4281	2.5698	3.1185	3.0762	2.5193	1.7639		3.0941	2.5374
H16	5.2520	6.9123	4.2597	2.8299	2.1870	1.1022	1.7775	5.1964	5.4939	4.7980	4.4582	2.6029	3.1489	2.5374	3.0941		1.7774
H17	5.2520	6.9123	4.2597	2.8299	2.1870	1.1022	1.7775	5.4939	5.1964	4.4582	4.7980	3.1489	2.6029	3.0941	2.5374	1.7774

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	111.769	C1	C3	H10	109.214
C1	C3	H11	109.214	Cl2	C1	C3	111.922
Cl2	C1	H8	105.850	Cl2	C1	H9	105.850
C3	C1	H8	111.906	C3	C1	H9	111.906
C3	C4	C5	113.048	C3	C4	H12	109.598
C3	C4	H13	109.598	C4	C3	H10	109.925
C4	C3	H11	109.925	C4	C5	C6	113.108
C4	C5	H14	109.109	C4	C5	H15	109.109
C5	C4	H12	109.156	C5	C4	H13	109.156
C5	C6	H7	111.468	C5	C6	H16	111.255
C5	C6	H17	111.255	C6	C5	H14	109.650
C6	C5	H15	109.650	H7	C6	H16	107.595
H7	C6	H17	107.595	H8	C1	H9	109.048
H10	C3	H11	106.656	H12	C4	H13	106.043
H14	C5	H15	105.964	H16	C6	H17	107.474

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.336
2	Cl	-0.109
3	C	-0.228
4	C	-0.248
5	C	-0.261
6	C	-0.332
7	H	0.124
8	H	0.181
9	H	0.181
10	H	0.145
11	H	0.145
12	H	0.124
13	H	0.124
14	H	0.126
15	H	0.126
16	H	0.119
17	H	0.119

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

	x	y	z	Total
	1.677	-1.837	0.000	2.487
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.260	4.190	0.000
y	4.190	-49.987	0.000
z	0.000	0.000	-46.450

Traceless
	x	y	z
x	-3.041	4.190	0.000
y	4.190	-1.132	0.000
z	0.000	0.000	4.174

Polar
3z²-r²	8.347
x²-y²	-1.273
xy	4.190
xz	0.000
yz	0.000

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

	x	y	z
x	12.560	-2.445	0.000
y	-2.445	11.152	0.000
z	0.000	0.000	8.510

<r²> (average value of r²) Å²

<r²>	409.191
(<r²>)^1/2	20.228

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

using model chemistry: PBEPBE/6-311G**

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/6-311G**

States and conformations

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