CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-657.249611
Energy at 298.15K	-657.261426
Nuclear repulsion energy	278.852816

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3021	3015	41.13
2	A'	3007	3002	25.28
3	A'	2967	2962	26.16
4	A'	2952	2946	47.31
5	A'	2946	2941	27.27
6	A'	2933	2927	9.87
7	A'	1453	1450	6.33
8	A'	1441	1438	0.08
9	A'	1430	1427	0.80
10	A'	1428	1425	1.01
11	A'	1423	1421	0.28
12	A'	1358	1356	1.75
13	A'	1336	1334	0.62
14	A'	1314	1311	14.51
15	A'	1260	1258	10.48
16	A'	1197	1194	13.89
17	A'	1086	1084	1.04
18	A'	1026	1024	1.26
19	A'	1011	1009	8.29
20	A'	976	974	0.23
21	A'	873	871	1.22
22	A'	676	674	52.93
23	A'	436	435	5.16
24	A'	333	332	0.76
25	A'	250	250	2.36
26	A'	117	117	1.33
27	A"	3069	3063	14.69
28	A"	3015	3009	80.37
29	A"	3007	3001	10.97
30	A"	2980	2974	17.25
31	A"	2957	2951	2.58
32	A"	1438	1436	6.29
33	A"	1283	1281	0.60
34	A"	1275	1273	0.21
35	A"	1238	1236	0.10
36	A"	1174	1172	0.14
37	A"	1056	1054	0.55
38	A"	938	936	0.00
39	A"	817	815	0.75
40	A"	736	734	0.07
41	A"	709	707	3.29
42	A"	236	235	0.00
43	A"	144	144	0.37
44	A"	93	93	0.22
45	A"	68	68	1.39

Unscaled Zero Point Vibrational Energy (zpe) 32240.1 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 32178.8 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 BLYP/aug-cc-pVDZ

A	B	C
0.49050	0.02548	0.02480

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.505	0.095	0.000
Cl2	-2.490	1.665	0.000
C3	0.000	0.371	0.000
C4	0.820	-0.942	0.000
C5	2.346	-0.698	0.000
C6	3.170	-2.002	0.000
H7	4.255	-1.788	0.000
H8	-1.828	-0.452	0.900
H9	-1.828	-0.452	-0.900
H10	0.259	0.976	-0.889
H11	0.259	0.976	0.889
H12	0.549	-1.549	0.887
H13	0.549	-1.549	-0.887
H14	2.616	-0.090	0.886
H15	2.616	-0.090	-0.886
H16	2.948	-2.616	0.894
H17	2.948	-2.616	-0.894

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8537	1.5300	2.5457	3.9317	5.1237	6.0600	1.1019	1.1019	2.1633	2.1633	2.7763	2.7763	4.2194	4.2194	5.2889	5.2889
Cl2	1.8537		2.8063	4.2135	5.3826	6.7444	7.5779	2.3939	2.3939	2.9708	2.9708	4.5115	4.5115	5.4719	5.4719	6.9783	6.9783
C3	1.5300	2.8063		1.5480	2.5781	3.9600	4.7717	2.1980	2.1980	1.1063	1.1063	2.1855	2.1855	2.8005	2.8005	4.2908	4.2908
C4	2.5457	4.2135	1.5480		1.5452	2.5780	3.5376	2.8399	2.8399	2.1871	2.1871	1.1092	1.1092	2.1764	2.1764	2.8510	2.8510
C5	3.9317	5.3826	2.5781	1.5452		1.5428	2.1986	4.2774	4.2774	2.8190	2.8190	2.1778	2.1778	1.1082	1.1082	2.2001	2.2001
C6	5.1237	6.7444	3.9600	2.5780	1.5428		1.1056	5.3101	5.3101	4.2582	4.2582	2.8043	2.8043	2.1791	2.1791	1.1069	1.1069
H7	6.0600	7.5779	4.7717	3.5376	2.1986	1.1056		6.2931	6.2931	4.9395	4.9395	3.8185	3.8185	2.5213	2.5213	1.7867	1.7867
H8	1.1019	2.3939	2.1980	2.8399	4.2774	5.3101	6.2931		1.8002	3.0985	2.5297	2.6181	3.1701	4.4593	4.8039	5.2434	5.5417
H9	1.1019	2.3939	2.1980	2.8399	4.2774	5.3101	6.2931	1.8002		2.5297	3.0985	3.1701	2.6181	4.8039	4.4593	5.5417	5.2434
H10	2.1633	2.9708	1.1063	2.1871	2.8190	4.2582	4.9395	3.0985	2.5297		1.7782	3.1012	2.5419	3.1375	2.5867	4.8279	4.4867
H11	2.1633	2.9708	1.1063	2.1871	2.8190	4.2582	4.9395	2.5297	3.0985	1.7782		2.5419	3.1012	2.5867	3.1375	4.4867	4.8279
H12	2.7763	4.5115	2.1855	1.1092	2.1778	2.8043	3.8185	2.6181	3.1701	3.1012	2.5419		1.7749	2.5305	3.0903	2.6254	3.1726
H13	2.7763	4.5115	2.1855	1.1092	2.1778	2.8043	3.8185	3.1701	2.6181	2.5419	3.1012	1.7749		3.0903	2.5305	3.1726	2.6254
H14	4.2194	5.4719	2.8005	2.1764	1.1082	2.1791	2.5213	4.4593	4.8039	3.1375	2.5867	2.5305	3.0903		1.7729	2.5477	3.1080
H15	4.2194	5.4719	2.8005	2.1764	1.1082	2.1791	2.5213	4.8039	4.4593	2.5867	3.1375	3.0903	2.5305	1.7729		3.1080	2.5477
H16	5.2889	6.9783	4.2908	2.8510	2.2001	1.1069	1.7867	5.2434	5.5417	4.8279	4.4867	2.6254	3.1726	2.5477	3.1080		1.7873
H17	5.2889	6.9783	4.2908	2.8510	2.2001	1.1069	1.7867	5.5417	5.2434	4.4867	4.8279	3.1726	2.6254	3.1080	2.5477	1.7873

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	111.595	C1	C3	H10	109.231
C1	C3	H11	109.231	Cl2	C1	C3	111.711
Cl2	C1	H8	105.337	Cl2	C1	H9	105.337
C3	C1	H8	112.236	C3	C1	H9	112.236
C3	C4	C5	112.914	C3	C4	H12	109.560
C3	C4	H13	109.560	C4	C3	H10	109.851
C4	C3	H11	109.851	C4	C5	C6	113.204
C4	C5	H14	109.102	C4	C5	H15	109.102
C5	C4	H12	109.155	C5	C4	H13	109.155
C5	C6	H7	111.159	C5	C6	H16	111.199
C5	C6	H17	111.199	C6	C5	H14	109.478
C6	C5	H15	109.478	H7	C6	H16	107.716
H7	C6	H17	107.716	H8	C1	H9	109.542
H10	C3	H11	106.966	H12	C4	H13	106.278
H14	C5	H15	106.238	H16	C6	H17	107.678

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.724
2	Cl	-0.076
3	C	1.160
4	C	1.049
5	C	1.229
6	C	0.986
7	H	-0.345
8	H	-0.356
9	H	-0.356
10	H	-0.501
11	H	-0.501
12	H	-0.614
13	H	-0.614
14	H	-0.552
15	H	-0.552
16	H	-0.340
17	H	-0.340

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

	x	y	z	Total
	1.707	-1.844	0.000	2.512
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.197	4.432	0.000
y	4.432	-50.866	0.000
z	0.000	0.000	-46.869

Traceless
	x	y	z
x	-3.330	4.432	0.000
y	4.432	-1.333	0.000
z	0.000	0.000	4.663

Polar
3z²-r²	9.326
x²-y²	-1.331
xy	4.432
xz	0.000
yz	0.000

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

	x	y	z
x	14.761	-2.473	0.000
y	-2.473	12.953	0.000
z	0.000	0.000	10.327

<r²> (average value of r²) Å²

<r²>	416.438
(<r²>)^1/2	20.407

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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