CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-48.433817
Energy at 298.15K	-48.446084
Nuclear repulsion energy	133.263608

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	2984	50.20
2	A'	3279	2956	106.23
3	A'	3243	2924	41.14
4	A'	3210	2893	20.41
5	A'	3200	2884	125.54
6	A'	3194	2879	30.55
7	A'	1652	1489	10.63
8	A'	1642	1480	0.82
9	A'	1636	1475	0.87
10	A'	1632	1471	2.05
11	A'	1625	1465	2.58
12	A'	1560	1406	4.57
13	A'	1543	1391	0.47
14	A'	1509	1360	19.63
15	A'	1448	1305	29.75
16	A'	1385	1248	16.82
17	A'	1228	1107	4.52
18	A'	1151	1037	0.21
19	A'	1136	1024	6.28
20	A'	1086	979	0.12
21	A'	974	878	1.63
22	A'	721	650	86.23
23	A'	473	426	6.47
24	A'	360	325	2.82
25	A'	267	241	4.32
26	A'	121	109	2.60
27	A"	3398	3063	38.38
28	A"	3301	2976	130.58
29	A"	3281	2958	126.45
30	A"	3252	2931	18.34
31	A"	3229	2911	4.50
32	A"	1635	1474	9.15
33	A"	1445	1303	0.66
34	A"	1440	1298	1.03
35	A"	1397	1259	0.37
36	A"	1323	1192	0.06
37	A"	1194	1076	0.73
38	A"	1055	951	0.03
39	A"	916	826	1.07
40	A"	827	745	0.21
41	A"	792	714	5.42
42	A"	250	225	0.00
43	A"	150	136	0.83
44	A"	105	95	0.40
45	A"	67	61	2.65

Unscaled Zero Point Vibrational Energy (zpe) 35819.9 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 32288.1 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/CEP-31G

A	B	C
0.48923	0.02546	0.02476

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.433	1.297	0.000
Cl2	-1.433	3.181	0.000
C3	0.000	0.752	0.000
C4	0.003	-0.796	0.000
C5	1.434	-1.383	0.000
C6	1.437	-2.928	0.000
H7	2.454	-3.320	0.000
H8	-1.986	1.022	0.889
H9	-1.986	1.022	-0.889
H10	0.529	1.124	-0.876
H11	0.529	1.124	0.876
H12	-0.536	-1.165	0.877
H13	-0.536	-1.165	-0.877
H14	1.974	-1.017	0.876
H15	1.974	-1.017	-0.876
H16	0.927	-3.321	0.882
H17	0.927	-3.321	-0.882

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8839	1.5333	2.5387	3.9249	5.1078	6.0355	1.0822	1.0822	2.1558	2.1558	2.7628	2.7628	4.2109	4.2109	5.2604	5.2604
Cl2	1.8839		2.8200	4.2285	5.3899	6.7496	7.5743	2.3994	2.3994	2.9746	2.9746	4.5228	4.5228	5.4771	5.4771	6.9727	6.9727
C3	1.5333	2.8200		1.5486	2.5723	3.9510	4.7545	2.1922	2.1922	1.0889	1.0889	2.1749	2.1749	2.7918	2.7918	4.2692	4.2692
C4	2.5387	4.2285	1.5486		1.5466	2.5692	3.5180	2.8373	2.8373	2.1752	2.1752	1.0931	1.0931	2.1680	2.1680	2.8292	2.8292
C5	3.9249	5.3899	2.5723	1.5466		1.5450	2.1889	4.2741	4.2741	2.8059	2.8059	2.1673	2.1673	1.0920	1.0920	2.1883	2.1883
C6	5.1078	6.7496	3.9510	2.5692	1.5450		1.0902	5.3014	5.3014	4.2441	4.2441	2.7876	2.7876	2.1697	2.1697	1.0916	1.0916
H7	6.0355	7.5743	4.7545	3.5180	2.1889	1.0902		6.2731	6.2731	4.9216	4.9216	3.7888	3.7888	2.5099	2.5099	1.7636	1.7636
H8	1.0822	2.3994	2.1922	2.8373	4.2741	5.3014	6.2731		1.7777	3.0739	2.5165	2.6233	3.1621	4.4538	4.7906	5.2288	5.5206
H9	1.0822	2.3994	2.1922	2.8373	4.2741	5.3014	6.2731	1.7777		2.5165	3.0739	3.1621	2.6233	4.7906	4.4538	5.5206	5.2288
H10	2.1558	2.9746	1.0889	2.1752	2.8059	4.2441	4.9216	3.0739	2.5165		1.7529	3.0731	2.5239	3.1213	2.5832	4.7963	4.4623
H11	2.1558	2.9746	1.0889	2.1752	2.8059	4.2441	4.9216	2.5165	3.0739	1.7529		2.5239	3.0731	2.5832	3.1213	4.4623	4.7963
H12	2.7628	4.5228	2.1749	1.0931	2.1673	2.7876	3.7888	2.6233	3.1621	3.0731	2.5239		1.7535	2.5142	3.0647	2.6056	3.1437
H13	2.7628	4.5228	2.1749	1.0931	2.1673	2.7876	3.7888	3.1621	2.6233	2.5239	3.0731	1.7535		3.0647	2.5142	3.1437	2.6056
H14	4.2109	5.4771	2.7918	2.1680	1.0920	2.1697	2.5099	4.4538	4.7906	3.1213	2.5832	2.5142	3.0647		1.7514	2.5302	3.0808
H15	4.2109	5.4771	2.7918	2.1680	1.0920	2.1697	2.5099	4.7906	4.4538	2.5832	3.1213	3.0647	2.5142	1.7514		3.0808	2.5302
H16	5.2604	6.9727	4.2692	2.8292	2.1883	1.0916	1.7636	5.2288	5.5206	4.7963	4.4623	2.6056	3.1437	2.5302	3.0808		1.7640
H17	5.2604	6.9727	4.2692	2.8292	2.1883	1.0916	1.7636	5.5206	5.2288	4.4623	4.7963	3.1437	2.6056	3.0808	2.5302	1.7640

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	110.920	C1	C3	H10	109.427
C1	C3	H11	109.427	Cl2	C1	C3	110.806
Cl2	C1	H8	104.738	Cl2	C1	H9	104.738
C3	C1	H8	112.759	C3	C1	H9	112.759
C3	C4	C5	112.415	C3	C4	H12	109.629
C3	C4	H13	109.629	C4	C3	H10	109.894
C4	C3	H11	109.894	C4	C5	C6	112.406
C4	C5	H14	109.287	C4	C5	H15	109.287
C5	C4	H12	109.170	C5	C4	H13	109.170
C5	C6	H7	111.150	C5	C6	H16	111.017
C5	C6	H17	111.017	C6	C5	H14	109.532
C6	C5	H15	109.532	H7	C6	H16	107.855
H7	C6	H17	107.855	H8	C1	H9	110.445
H10	C3	H11	107.202	H12	C4	H13	106.658
H14	C5	H15	106.628	H16	C6	H17	107.797

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.310
2	Cl	-0.145
3	C	-0.039
4	C	-0.227
5	C	-0.073
6	C	-0.293
7	H	0.131
8	H	0.157
9	H	0.157
10	H	0.096
11	H	0.096
12	H	0.067
13	H	0.067
14	H	0.070
15	H	0.070
16	H	0.088
17	H	0.088

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

	x	y	z	Total
	0.507	-3.399	0.000	3.437
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.478	4.820	0.000
y	4.820	-60.560	0.000
z	0.000	0.000	-45.081

Traceless
	x	y	z
x	6.343	4.820	0.000
y	4.820	-14.781	0.000
z	0.000	0.000	8.438

Polar
3z²-r²	16.877
x²-y²	14.082
xy	4.820
xz	0.000
yz	0.000

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

	x	y	z
x	7.740	-1.302	0.000
y	-1.302	12.028	0.000
z	0.000	0.000	6.698

<r²> (average value of r²) Å²

<r²>	269.820
(<r²>)^1/2	16.426

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

using model chemistry: HF/CEP-31G

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/CEP-31G

States and conformations

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