CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-657.309835
Energy at 298.15K	-657.321894
Nuclear repulsion energy	282.807100

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2993	43.34
2	A'	3090	2975	31.08
3	A'	3047	2934	28.65
4	A'	3034	2921	43.21
5	A'	3028	2915	32.25
6	A'	3015	2902	9.43
7	A'	1521	1465	12.83
8	A'	1512	1456	0.97
9	A'	1500	1444	1.54
10	A'	1496	1440	0.34
11	A'	1493	1437	0.40
12	A'	1426	1373	6.12
13	A'	1412	1360	0.17
14	A'	1384	1332	19.81
15	A'	1331	1281	15.97
16	A'	1264	1217	4.68
17	A'	1139	1096	3.02
18	A'	1079	1039	0.40
19	A'	1065	1026	8.23
20	A'	1028	990	0.96
21	A'	914	880	1.36
22	A'	742	715	51.33
23	A'	452	435	3.50
24	A'	344	331	0.87
25	A'	260	251	1.99
26	A'	119	114	1.41
27	A"	3151	3033	21.91
28	A"	3103	2987	77.36
29	A"	3090	2974	20.23
30	A"	3064	2950	16.82
31	A"	3040	2927	2.02
32	A"	1515	1459	10.08
33	A"	1347	1297	0.84
34	A"	1341	1291	0.71
35	A"	1300	1252	0.63
36	A"	1229	1183	0.26
37	A"	1124	1082	1.85
38	A"	980	943	0.00
39	A"	848	817	1.68
40	A"	762	734	0.27
41	A"	735	708	5.63
42	A"	251	242	0.00
43	A"	156	150	0.42
44	A"	101	97	0.22
45	A"	74	71	1.38

Unscaled Zero Point Vibrational Energy (zpe) 33507.7 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 32257.9 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 B3PW91/6-311G*

A	B	C
0.50264	0.02624	0.02553

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.493	0.115	0.000
Cl2	-2.437	1.656	0.000
C3	0.000	0.371	0.000
C4	0.799	-0.932	0.000
C5	2.310	-0.705	0.000
C6	3.109	-2.003	0.000
H7	4.186	-1.810	0.000
H8	-1.812	-0.433	0.887
H9	-1.812	-0.433	-0.887
H10	0.262	0.971	-0.878
H11	0.262	0.971	0.878
H12	0.525	-1.534	0.877
H13	0.525	-1.534	-0.877
H14	2.585	-0.103	0.876
H15	2.585	-0.103	-0.876
H16	2.884	-2.610	0.883
H17	2.884	-2.610	-0.883

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8073	1.5145	2.5202	3.8899	5.0660	5.9959	1.0905	1.0905	2.1411	2.1411	2.7493	2.7493	4.1761	4.1761	5.2314	5.2314
Cl2	1.8073		2.7551	4.1442	5.3014	6.6444	7.4748	2.3543	2.3543	2.9198	2.9198	4.4404	4.4404	5.3925	5.3925	6.8774	6.8774
C3	1.5145	2.7551		1.5289	2.5479	3.9117	4.7196	2.1718	2.1718	1.0956	1.0956	2.1616	2.1616	2.7698	2.7698	4.2410	4.2410
C4	2.5202	4.1442	1.5289		1.5272	2.5458	3.4981	2.8027	2.8027	2.1643	2.1643	1.0983	1.0983	2.1542	2.1542	2.8181	2.8181
C5	3.8899	5.3014	2.5479	1.5272		1.5243	2.1772	4.2247	4.2247	2.7880	2.7880	2.1547	2.1547	1.0972	1.0972	2.1772	2.1772
C6	5.0660	6.6444	3.9117	2.5458	1.5243		1.0937	5.2411	5.2411	4.2098	4.2098	2.7693	2.7693	2.1561	2.1561	1.0949	1.0949
H7	5.9959	7.4748	4.7196	3.4981	2.1772	1.0937		6.2173	6.2173	4.8887	4.8887	3.7748	3.7748	2.4982	2.4982	1.7646	1.7646
H8	1.0905	2.3543	2.1718	2.8027	4.2247	5.2411	6.2173		1.7738	3.0644	2.5052	2.5830	3.1276	4.4091	4.7482	5.1765	5.4706
H9	1.0905	2.3543	2.1718	2.8027	4.2247	5.2411	6.2173	1.7738		2.5052	3.0644	3.1276	2.5830	4.7482	4.4091	5.4706	5.1765
H10	2.1411	2.9198	1.0956	2.1643	2.7880	4.2098	4.8887	3.0644	2.5052		1.7559	3.0702	2.5193	3.1023	2.5592	4.7755	4.4391
H11	2.1411	2.9198	1.0956	2.1643	2.7880	4.2098	4.8887	2.5052	3.0644	1.7559		2.5193	3.0702	2.5592	3.1023	4.4391	4.7755
H12	2.7493	4.4404	2.1616	1.0983	2.1547	2.7693	3.7748	2.5830	3.1276	3.0702	2.5193		1.7536	2.5081	3.0596	2.5936	3.1341
H13	2.7493	4.4404	2.1616	1.0983	2.1547	2.7693	3.7748	3.1276	2.5830	2.5193	3.0702	1.7536		3.0596	2.5081	3.1341	2.5936
H14	4.1761	5.3925	2.7698	2.1542	1.0972	2.1561	2.4982	4.4091	4.7482	3.1023	2.5592	2.5081	3.0596		1.7510	2.5248	3.0766
H15	4.1761	5.3925	2.7698	2.1542	1.0972	2.1561	2.4982	4.7482	4.4091	2.5592	3.1023	3.0596	2.5081	1.7510		3.0766	2.5248
H16	5.2314	6.8774	4.2410	2.8181	2.1772	1.0949	1.7646	5.1765	5.4706	4.7755	4.4391	2.5936	3.1341	2.5248	3.0766		1.7651
H17	5.2314	6.8774	4.2410	2.8181	2.1772	1.0949	1.7646	5.4706	5.1765	4.4391	4.7755	3.1341	2.5936	3.0766	2.5248	1.7651

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	111.808	C1	C3	H10	109.175
C1	C3	H11	109.175	Cl2	C1	C3	111.776
Cl2	C1	H8	106.015	Cl2	C1	H9	106.015
C3	C1	H8	111.926	C3	C1	H9	111.926
C3	C4	C5	112.961	C3	C4	H12	109.642
C3	C4	H13	109.642	C4	C3	H10	110.010
C4	C3	H11	110.010	C4	C5	C6	113.075
C4	C5	H14	109.240	C4	C5	H15	109.240
C5	C4	H12	109.210	C5	C4	H13	109.210
C5	C6	H7	111.473	C5	C6	H16	111.394
C5	C6	H17	111.394	C6	C5	H14	109.584
C6	C5	H15	109.584	H7	C6	H16	107.468
H7	C6	H17	107.468	H8	C1	H9	108.834
H10	C3	H11	106.513	H12	C4	H13	105.933
H14	C5	H15	105.865	H16	C6	H17	107.424

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.508
2	Cl	-0.101
3	C	-0.428
4	C	-0.432
5	C	-0.430
6	C	-0.650
7	H	0.225
8	H	0.268
9	H	0.268
10	H	0.240
11	H	0.240
12	H	0.217
13	H	0.217
14	H	0.218
15	H	0.218
16	H	0.219
17	H	0.219

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

	x	y	z	Total
	1.668	-1.881	0.000	2.514
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.137	4.424	0.000
y	4.424	-49.822	0.000
z	0.000	0.000	-45.934

Traceless
	x	y	z
x	-3.259	4.424	0.000
y	4.424	-1.287	0.000
z	0.000	0.000	4.546

Polar
3z²-r²	9.092
x²-y²	-1.315
xy	4.424
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	404.966
(<r²>)^1/2	20.124

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

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