CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-652.075662
Energy at 298.15K	-652.088035
Nuclear repulsion energy	282.166381

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	2957	19.53
2	A'	3255	2938	42.09
3	A'	3225	2911	16.74
4	A'	3200	2888	25.23
5	A'	3195	2883	35.00
6	A'	3188	2878	5.14
7	A'	1676	1513	9.75
8	A'	1667	1505	4.55
9	A'	1657	1496	1.98
10	A'	1654	1493	0.42
11	A'	1647	1487	3.40
12	A'	1576	1423	4.71
13	A'	1520	1372	0.38
14	A'	1510	1363	12.94
15	A'	1463	1321	21.32
16	A'	1403	1267	6.07
17	A'	1225	1106	8.88
18	A'	1094	988	0.23
19	A'	1080	975	5.07
20	A'	1045	943	0.17
21	A'	954	861	2.26
22	A'	748	675	64.78
23	A'	486	439	5.51
24	A'	368	332	1.86
25	A'	277	250	2.81
26	A'	126	114	1.38
27	A"	3338	3013	10.66
28	A"	3270	2952	55.37
29	A"	3257	2940	34.51
30	A"	3231	2917	2.76
31	A"	3212	2899	1.47
32	A"	1673	1510	8.61
33	A"	1476	1333	0.93
34	A"	1471	1328	0.16
35	A"	1428	1289	0.21
36	A"	1349	1218	0.01
37	A"	1232	1112	0.71
38	A"	1079	974	0.04
39	A"	932	841	1.61
40	A"	834	753	0.07
41	A"	799	721	6.65
42	A"	260	234	0.00
43	A"	160	144	0.69
44	A"	112	101	0.35
45	A"	71	64	1.61

Unscaled Zero Point Vibrational Energy (zpe) 35850.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 32358.5 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 HF/3-21G*

A	B	C
0.49766	0.02610	0.02537

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.501	0.088	0.000
Cl2	-2.467	1.629	0.000
C3	0.000	0.380	0.000
C4	0.813	-0.929	0.000
C5	2.331	-0.666	0.000
C6	3.141	-1.976	0.000
H7	4.207	-1.774	0.000
H8	-1.799	-0.455	0.882
H9	-1.799	-0.455	-0.882
H10	0.249	0.968	-0.876
H11	0.249	0.968	0.876
H12	0.554	-1.518	0.876
H13	0.554	-1.518	-0.876
H14	2.592	-0.078	0.874
H15	2.592	-0.078	-0.874
H16	2.910	-2.569	0.879
H17	2.910	-2.569	-0.879

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8190	1.5290	2.5277	3.9056	5.0803	6.0032	1.0775	1.0775	2.1453	2.1453	2.7506	2.7506	4.1882	4.1882	5.2230	5.2230
Cl2	1.8190		2.7645	4.1597	5.3186	6.6669	7.4906	2.3591	2.3591	2.9286	2.9286	4.4488	4.4488	5.4096	5.4096	6.8772	6.8772
C3	1.5290	2.7645		1.5417	2.5555	3.9271	4.7261	2.1708	2.1708	1.0835	1.0835	2.1625	2.1625	2.7734	2.7734	4.2350	4.2350
C4	2.5277	4.1597	1.5417		1.5407	2.5526	3.4966	2.7980	2.7980	2.1646	2.1646	1.0864	1.0864	2.1570	2.1570	2.8025	2.8025
C5	3.9056	5.3186	2.5555	1.5407		1.5405	2.1780	4.2291	4.2291	2.7882	2.7882	2.1568	2.1568	1.0855	1.0855	2.1742	2.1742
C6	5.0803	6.6669	3.9271	2.5526	1.5405		1.0842	5.2443	5.2443	4.2193	4.2193	2.7698	2.7698	2.1613	2.1613	1.0849	1.0849
H7	6.0032	7.4906	4.7261	3.4966	2.1780	1.0842		6.2119	6.2119	4.8938	4.8938	3.7648	3.7648	2.4998	2.4998	1.7566	1.7566
H8	1.0775	2.3591	2.1708	2.7980	4.2291	5.2443	6.2119		1.7634	3.0508	2.4938	2.5822	3.1234	4.4074	4.7443	5.1616	5.4536
H9	1.0775	2.3591	2.1708	2.7980	4.2291	5.2443	6.2119	1.7634		2.4938	3.0508	3.1234	2.5822	4.7443	4.4074	5.4536	5.1616
H10	2.1453	2.9286	1.0835	2.1646	2.7882	4.2193	4.8938	3.0508	2.4938		1.7513	3.0560	2.5045	3.1058	2.5658	4.7609	4.4259
H11	2.1453	2.9286	1.0835	2.1646	2.7882	4.2193	4.8938	2.4938	3.0508	1.7513		2.5045	3.0560	2.5658	3.1058	4.4259	4.7609
H12	2.7506	4.4488	2.1625	1.0864	2.1568	2.7698	3.7648	2.5822	3.1234	3.0560	2.5045		1.7510	2.4955	3.0478	2.5795	3.1195
H13	2.7506	4.4488	2.1625	1.0864	2.1568	2.7698	3.7648	3.1234	2.5822	2.5045	3.0560	1.7510		3.0478	2.4955	3.1195	2.5795
H14	4.1882	5.4096	2.7734	2.1570	1.0855	2.1613	2.4998	4.4074	4.7443	3.1058	2.5658	2.4955	3.0478		1.7485	2.5112	3.0626
H15	4.1882	5.4096	2.7734	2.1570	1.0855	2.1613	2.4998	4.7443	4.4074	2.5658	3.1058	3.0478	2.4955	1.7485		3.0626	2.5112
H16	5.2230	6.8772	4.2350	2.8025	2.1742	1.0849	1.7566	5.1616	5.4536	4.7609	4.4259	2.5795	3.1195	2.5112	3.0626		1.7576
H17	5.2230	6.8772	4.2350	2.8025	2.1742	1.0849	1.7566	5.4536	5.1616	4.4259	4.7609	3.1195	2.5795	3.0626	2.5112	1.7576

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	110.807	C1	C3	H10	109.219
C1	C3	H11	109.219	Cl2	C1	C3	111.033
Cl2	C1	H8	106.233	Cl2	C1	H9	106.233
C3	C1	H8	111.617	C3	C1	H9	111.617
C3	C4	C5	112.001	C3	C4	H12	109.521
C3	C4	H13	109.521	C4	C3	H10	109.849
C4	C3	H11	109.849	C4	C5	C6	111.877
C4	C5	H14	109.211	C4	C5	H15	109.211
C5	C4	H12	109.145	C5	C4	H13	109.145
C5	C6	H7	110.965	C5	C6	H16	110.620
C5	C6	H17	110.620	C6	C5	H14	109.564
C6	C5	H15	109.564	H7	C6	H16	108.166
H7	C6	H17	108.166	H8	C1	H9	109.835
H10	C3	H11	107.839	H12	C4	H13	107.395
H14	C5	H15	107.303	H16	C6	H17	108.204

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.473	-0.063
2	Cl	-0.109	-0.236
3	C	-0.427	0.015
4	C	-0.405	-0.034
5	C	-0.422	0.094
6	C	-0.584	-0.239
7	H	0.205	0.064
8	H	0.258	0.103
9	H	0.258	0.103
10	H	0.233	0.028
11	H	0.233	0.028
12	H	0.208	0.016
13	H	0.208	0.016
14	H	0.210	-0.006
15	H	0.210	-0.006
16	H	0.200	0.059
17	H	0.200	0.059

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

	x	y	z	Total
	1.776	-2.058	0.000	2.718
CHELPG	1.743	-2.134	0.000	2.755
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.097	4.914	0.000
y	4.914	-50.327	0.000
z	0.000	0.000	-46.537

Traceless
	x	y	z
x	-3.665	4.914	0.000
y	4.914	-1.010	0.000
z	0.000	0.000	4.674

Polar
3z²-r²	9.349
x²-y²	-1.770
xy	4.914
xz	0.000
yz	0.000

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

	x	y	z
x	9.968	-1.932	0.000
y	-1.932	9.146	0.000
z	0.000	0.000	7.282

<r²> (average value of r²) Å²

<r²>	407.266
(<r²>)^1/2	20.181

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

using model chemistry: HF/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: HF/3-21G*

States and conformations

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