CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-654.215672
Energy at 298.15K	-654.227759
Nuclear repulsion energy	280.415798

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 B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	2995	34.05
2	A'	3107	2989	17.84
3	A'	3068	2951	16.23
4	A'	3048	2932	41.67
5	A'	3045	2929	11.90
6	A'	3033	2917	4.78
7	A'	1573	1514	9.55
8	A'	1564	1504	3.36
9	A'	1552	1493	1.34
10	A'	1547	1488	0.46
11	A'	1539	1481	2.12
12	A'	1468	1412	4.13
13	A'	1406	1353	2.16
14	A'	1400	1347	10.06
15	A'	1355	1304	15.79
16	A'	1298	1249	6.43
17	A'	1144	1100	8.38
18	A'	1045	1005	0.43
19	A'	1030	991	8.37
20	A'	995	957	0.35
21	A'	908	873	1.77
22	A'	700	674	48.45
23	A'	455	438	5.28
24	A'	346	333	1.25
25	A'	260	250	2.61
26	A'	121	116	1.19
27	A"	3168	3047	13.92
28	A"	3116	2997	72.02
29	A"	3108	2990	0.38
30	A"	3080	2963	7.06
31	A"	3058	2942	1.05
32	A"	1570	1510	8.74
33	A"	1376	1323	0.70
34	A"	1370	1318	0.22
35	A"	1330	1280	0.30
36	A"	1257	1209	0.01
37	A"	1141	1098	1.00
38	A"	1008	970	0.05
39	A"	872	839	2.07
40	A"	785	755	0.16
41	A"	756	727	7.53
42	A"	253	244	0.00
43	A"	156	150	0.47
44	A"	108	104	0.37
45	A"	72	69	1.28

Unscaled Zero Point Vibrational Energy (zpe) 33852.2 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 32565.8 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 B3LYP/3-21G*

A	B	C
0.49052	0.02582	0.02511

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.504	0.089	0.000
Cl2	-2.474	1.651	0.000
C3	0.000	0.375	0.000
C4	0.815	-0.940	0.000
C5	2.338	-0.680	0.000
C6	3.150	-1.993	0.000
H7	4.227	-1.789	0.000
H8	-1.810	-0.458	0.893
H9	-1.810	-0.458	-0.893
H10	0.254	0.969	-0.885
H11	0.254	0.969	0.885
H12	0.552	-1.535	0.885
H13	0.552	-1.535	-0.885
H14	2.601	-0.084	0.884
H15	2.601	-0.084	-0.884
H16	2.915	-2.591	0.888
H17	2.915	-2.591	-0.888

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8390	1.5308	2.5368	3.9184	5.0983	6.0301	1.0910	1.0910	2.1561	2.1561	2.7649	2.7649	4.2022	4.2022	5.2437	5.2437
Cl2	1.8390		2.7832	4.1868	5.3470	6.7012	7.5317	2.3848	2.3848	2.9477	2.9477	4.4819	4.4819	5.4352	5.4352	6.9155	6.9155
C3	1.5308	2.7832		1.5472	2.5656	3.9411	4.7485	2.1835	2.1835	1.0959	1.0959	2.1764	2.1764	2.7850	2.7850	4.2528	4.2528
C4	2.5368	4.1868	1.5472		1.5452	2.5615	3.5154	2.8143	2.8143	2.1777	2.1777	1.0987	1.0987	2.1683	2.1683	2.8152	2.8152
C5	3.9184	5.3470	2.5656	1.5452		1.5434	2.1897	4.2491	4.2491	2.8016	2.8016	2.1695	2.1695	1.0978	1.0978	2.1849	2.1849
C6	5.0983	6.7012	3.9411	2.5615	1.5434		1.0954	5.2683	5.2683	4.2361	4.2361	2.7830	2.7830	2.1740	2.1740	1.0963	1.0963
H7	6.0301	7.5317	4.7485	3.5154	2.1897	1.0954		6.2455	6.2455	4.9166	4.9166	3.7884	3.7884	2.5162	2.5162	1.7755	1.7755
H8	1.0910	2.3848	2.1835	2.8143	4.2491	5.2683	6.2455		1.7860	3.0755	2.5092	2.5954	3.1461	4.4264	4.7697	5.1840	5.4813
H9	1.0910	2.3848	2.1835	2.8143	4.2491	5.2683	6.2455	1.7860		2.5092	3.0755	3.1461	2.5954	4.7697	4.4264	5.4813	5.1840
H10	2.1561	2.9477	1.0959	2.1777	2.8016	4.2361	4.9166	3.0755	2.5092		1.7708	3.0811	2.5217	3.1219	2.5722	4.7856	4.4450
H11	2.1561	2.9477	1.0959	2.1777	2.8016	4.2361	4.9166	2.5092	3.0755	1.7708		2.5217	3.0811	2.5722	3.1219	4.4450	4.7856
H12	2.7649	4.4819	2.1764	1.0987	2.1695	2.7830	3.7884	2.5954	3.1461	3.0811	2.5217		1.7701	2.5108	3.0712	2.5886	3.1375
H13	2.7649	4.4819	2.1764	1.0987	2.1695	2.7830	3.7884	3.1461	2.5954	2.5217	3.0811	1.7701		3.0712	2.5108	3.1375	2.5886
H14	4.2022	5.4352	2.7850	2.1683	1.0978	2.1740	2.5162	4.4264	4.7697	3.1219	2.5722	2.5108	3.0712		1.7674	2.5271	3.0861
H15	4.2022	5.4352	2.7850	2.1683	1.0978	2.1740	2.5162	4.7697	4.4264	2.5722	3.1219	3.0712	2.5108	1.7674		3.0861	2.5271
H16	5.2437	6.9155	4.2528	2.8152	2.1849	1.0963	1.7755	5.1840	5.4813	4.7856	4.4450	2.5886	3.1375	2.5271	3.0861		1.7756
H17	5.2437	6.9155	4.2528	2.8152	2.1849	1.0963	1.7755	5.4813	5.1840	4.4450	4.7856	3.1375	2.5886	3.0861	2.5271	1.7756

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	111.006	C1	C3	H10	109.213
C1	C3	H11	109.213	Cl2	C1	C3	111.037
Cl2	C1	H8	106.139	Cl2	C1	H9	106.139
C3	C1	H8	111.679	C3	C1	H9	111.679
C3	C4	C5	112.126	C3	C4	H12	109.518
C3	C4	H13	109.518	C4	C3	H10	109.777
C4	C3	H11	109.777	C4	C5	C6	112.061
C4	C5	H14	109.075	C4	C5	H15	109.075
C5	C4	H12	109.115	C5	C4	H13	109.115
C5	C6	H7	111.014	C5	C6	H16	110.581
C5	C6	H17	110.581	C6	C5	H14	109.644
C6	C5	H15	109.644	H7	C6	H16	108.207
H7	C6	H17	108.207	H8	C1	H9	109.879
H10	C3	H11	107.789	H12	C4	H13	107.329
H14	C5	H15	107.219	H16	C6	H17	108.149

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.461
2	Cl	-0.088
3	C	-0.380
4	C	-0.362
5	C	-0.377
6	C	-0.552
7	H	0.190
8	H	0.238
9	H	0.238
10	H	0.211
11	H	0.211
12	H	0.188
13	H	0.188
14	H	0.190
15	H	0.190
16	H	0.187
17	H	0.187

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

	x	y	z	Total
	1.678	-1.929	0.000	2.557
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.678	4.382	0.000
y	4.382	-49.182	0.000
z	0.000	0.000	-45.828

Traceless
	x	y	z
x	-3.173	4.382	0.000
y	4.382	-0.929	0.000
z	0.000	0.000	4.102

Polar
3z²-r²	8.204
x²-y²	-1.496
xy	4.382
xz	0.000
yz	0.000

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

	x	y	z
x	10.490	-2.085	0.000
y	-2.085	9.388	0.000
z	0.000	0.000	7.424

<r²> (average value of r²) Å²

<r²>	410.597
(<r²>)^1/2	20.263

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

using model chemistry: B3LYP/3-21G*

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: B3LYP/3-21G*

States and conformations

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