CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-212.081924
Energy at 298.15K	-212.093780
Nuclear repulsion energy	217.839105

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3003	58.62
2	A'	3119	2998	29.55
3	A'	3059	2941	29.99
4	A'	3033	2915	16.46
5	A'	3032	2914	76.94
6	A'	3020	2903	10.00
7	A'	1535	1476	20.29
8	A'	1526	1467	1.20
9	A'	1517	1459	1.30
10	A'	1515	1456	0.93
11	A'	1503	1445	2.30
12	A'	1436	1381	10.14
13	A'	1397	1343	0.26
14	A'	1381	1328	13.62
15	A'	1331	1280	19.88
16	A'	1275	1225	2.45
17	A'	1140	1096	6.64
18	A'	1080	1038	2.47
19	A'	1070	1028	13.31
20	A'	1019	979	1.33
21	A'	911	876	2.00
22	A'	677	651	47.28
23	A'	442	425	5.89
24	A'	336	323	1.65
25	A'	250	240	3.50
26	A'	111	107	1.52
27	A"	3200	3076	29.64
28	A"	3125	3003	136.30
29	A"	3116	2995	1.59
30	A"	3084	2964	18.90
31	A"	3058	2940	1.74
32	A"	1520	1461	12.17
33	A"	1330	1278	1.31
34	A"	1323	1272	0.21
35	A"	1292	1241	0.39
36	A"	1232	1184	0.00
37	A"	1098	1056	0.42
38	A"	977	939	0.19
39	A"	856	822	2.49
40	A"	781	750	0.89
41	A"	750	720	10.81
42	A"	223	214	0.00
43	A"	139	133	0.47
44	A"	87	84	0.23
45	A"	62	59	1.73

Unscaled Zero Point Vibrational Energy (zpe) 33545.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 32243.8 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/LANL2DZ

A	B	C
0.48502	0.02538	0.02468

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.620	-1.280	0.000
Cl2	1.784	-3.170	0.000
C3	0.151	-0.863	0.000
C4	0.000	0.678	0.000
C5	-1.479	1.124	0.000
C6	-1.641	2.658	0.000
H7	-2.701	2.947	0.000
H8	2.151	-0.954	0.897
H9	2.151	-0.954	-0.897
H10	-0.348	-1.285	-0.883
H11	-0.348	-1.285	0.883
H12	0.505	1.101	0.883
H13	0.505	1.101	-0.883
H14	-1.984	0.701	0.882
H15	-1.984	0.701	-0.882
H16	-1.172	3.105	0.887
H17	-1.172	3.105	-0.887

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8972	1.5271	2.5416	3.9227	5.1136	6.0445	1.0921	1.0921	2.1571	2.1571	2.7735	2.7735	4.2065	4.2065	5.2738	5.2738
Cl2	1.8972		2.8267	4.2419	5.3939	6.7608	7.5850	2.4188	2.4188	2.9803	2.9803	4.5452	4.5452	5.4742	5.4742	6.9933	6.9933
C3	1.5271	2.8267		1.5486	2.5706	3.9515	4.7589	2.1940	2.1940	1.0984	1.0984	2.1823	2.1823	2.7899	2.7899	4.2760	4.2760
C4	2.5416	4.2419	1.5486		1.5451	2.5720	3.5270	2.8455	2.8455	2.1801	2.1801	1.1017	1.1017	2.1715	2.1715	2.8374	2.8374
C5	3.9227	5.3939	2.5706	1.5451		1.5427	2.1939	4.2785	4.2785	2.8040	2.8040	2.1722	2.1722	1.1007	1.1007	2.1922	2.1922
C6	5.1136	6.7608	3.9515	2.5720	1.5427		1.0978	5.3140	5.3140	4.2426	4.2426	2.7952	2.7952	2.1741	2.1741	1.0987	1.0987
H7	6.0445	7.5850	4.7589	3.5270	2.1939	1.0978		6.2899	6.2899	4.9213	4.9213	3.8031	3.8031	2.5168	2.5168	1.7746	1.7746
H8	1.0921	2.4188	2.1940	2.8455	4.2785	5.3140	6.2899		1.7935	3.0860	2.5212	2.6330	3.1781	4.4547	4.7965	5.2460	5.5411
H9	1.0921	2.4188	2.1940	2.8455	4.2785	5.3140	6.2899	1.7935		2.5212	3.0860	3.1781	2.6330	4.7965	4.4547	5.5411	5.2460
H10	2.1571	2.9803	1.0984	2.1801	2.8040	4.2426	4.9213	3.0860	2.5212		1.7660	3.0882	2.5334	3.1199	2.5730	4.8044	4.4664
H11	2.1571	2.9803	1.0984	2.1801	2.8040	4.2426	4.9213	2.5212	3.0860	1.7660		2.5334	3.0882	2.5730	3.1199	4.4664	4.8044
H12	2.7735	4.5452	2.1823	1.1017	2.1722	2.7952	3.8031	2.6330	3.1781	3.0882	2.5334		1.7660	2.5216	3.0776	2.6133	3.1565
H13	2.7735	4.5452	2.1823	1.1017	2.1722	2.7952	3.8031	3.1781	2.6330	2.5334	3.0882	1.7660		3.0776	2.5216	3.1565	2.6133
H14	4.2065	5.4742	2.7899	2.1715	1.1007	2.1741	2.5168	4.4547	4.7965	3.1199	2.5730	2.5216	3.0776		1.7630	2.5378	3.0934
H15	4.2065	5.4742	2.7899	2.1715	1.1007	2.1741	2.5168	4.7965	4.4547	2.5730	3.1199	3.0776	2.5216	1.7630		3.0934	2.5378
H16	5.2738	6.9933	4.2760	2.8374	2.1922	1.0987	1.7746	5.2460	5.5411	4.8044	4.4664	2.6133	3.1565	2.5378	3.0934		1.7746
H17	5.2738	6.9933	4.2760	2.8374	2.1922	1.0987	1.7746	5.5411	5.2460	4.4664	4.8044	3.1565	2.6133	3.0934	2.5378	1.7746

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	111.448	C1	C3	H10	109.406
C1	C3	H11	109.406	Cl2	C1	C3	110.812
Cl2	C1	H8	104.799	Cl2	C1	H9	104.799
C3	C1	H8	112.732	C3	C1	H9	112.732
C3	C4	C5	112.381	C3	C4	H12	109.704
C3	C4	H13	109.704	C4	C3	H10	109.728
C4	C3	H11	109.728	C4	C5	C6	112.808
C4	C5	H14	109.168	C4	C5	H15	109.168
C5	C4	H12	109.163	C5	C4	H13	109.163
C5	C6	H7	111.257	C5	C6	H16	111.067
C5	C6	H17	111.067	C6	C5	H14	109.530
C6	C5	H15	109.530	H7	C6	H16	107.785
H7	C6	H17	107.785	H8	C1	H9	110.387
H10	C3	H11	107.019	H12	C4	H13	106.552
H14	C5	H15	106.434	H16	C6	H17	107.717

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.542
2	Cl	-0.113
3	C	-0.268
4	C	-0.307
5	C	-0.305
6	C	-0.647
7	H	0.204
8	H	0.244
9	H	0.244
10	H	0.199
11	H	0.199
12	H	0.171
13	H	0.171
14	H	0.180
15	H	0.180
16	H	0.195
17	H	0.195

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

	x	y	z	Total
	-0.733	2.830	0.000	2.923
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.190	5.240	0.000
y	5.240	-56.471	0.000
z	0.000	0.000	-44.254

Traceless
	x	y	z
x	4.172	5.240	0.000
y	5.240	-11.249	0.000
z	0.000	0.000	7.077

Polar
3z²-r²	14.153
x²-y²	10.281
xy	5.240
xz	0.000
yz	0.000

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

	x	y	z
x	8.421	-1.714	0.000
y	-1.714	11.651	0.000
z	0.000	0.000	7.055

<r²> (average value of r²) Å²

<r²>	307.731
(<r²>)^1/2	17.542

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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

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