CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-655.340284
Energy at 298.15K	-655.352661
HF Energy	-655.340284
Nuclear repulsion energy	283.861685

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	2929	32.19
2	A'	3216	2915	59.00
3	A'	3175	2878	28.52
4	A'	3155	2859	34.21
5	A'	3149	2854	48.21
6	A'	3138	2844	12.12
7	A'	1632	1479	7.65
8	A'	1622	1470	0.08
9	A'	1615	1464	2.13
10	A'	1611	1460	0.35
11	A'	1607	1457	0.46
12	A'	1542	1398	0.04
13	A'	1538	1394	3.46
14	A'	1499	1359	16.55
15	A'	1435	1301	13.72
16	A'	1361	1233	14.43
17	A'	1216	1102	1.04
18	A'	1126	1020	0.14
19	A'	1114	1009	4.30
20	A'	1075	975	0.04
21	A'	964	874	1.91
22	A'	787	714	63.13
23	A'	481	436	3.68
24	A'	366	332	1.15
25	A'	277	251	2.00
26	A'	125	113	1.41
27	A"	3287	2980	20.79
28	A"	3216	2915	125.72
29	A"	3209	2908	4.62
30	A"	3177	2880	14.42
31	A"	3155	2859	2.20
32	A"	1615	1464	6.41
33	A"	1442	1307	0.56
34	A"	1435	1301	0.24
35	A"	1395	1265	0.04
36	A"	1328	1204	0.12
37	A"	1201	1089	0.49
38	A"	1045	947	0.00
39	A"	907	822	0.51
40	A"	814	738	0.03
41	A"	785	711	2.83
42	A"	263	239	0.00
43	A"	160	145	0.57
44	A"	109	99	0.23
45	A"	72	66	1.56

Unscaled Zero Point Vibrational Energy (zpe) 35335.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 32027.6 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/Def2TZVPP

A	B	C
0.50792	0.02636	0.02565

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.496	0.124	0.000
Cl2	-2.430	1.657	0.000
C3	0.000	0.373	0.000
C4	0.797	-0.930	0.000
C5	2.308	-0.712	0.000
C6	3.103	-2.012	0.000
H7	4.170	-1.823	0.000
H8	-1.811	-0.418	0.876
H9	-1.811	-0.418	-0.876
H10	0.260	0.965	-0.870
H11	0.260	0.965	0.870
H12	0.522	-1.522	0.869
H13	0.522	-1.522	-0.869
H14	2.583	-0.121	0.868
H15	2.583	-0.121	-0.868
H16	2.875	-2.610	0.875
H17	2.875	-2.610	-0.875

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7952	1.5163	2.5234	3.8943	5.0710	5.9906	1.0773	1.0773	2.1322	2.1322	2.7454	2.7454	4.1771	4.1771	5.2294	5.2294
Cl2	1.7952		2.7479	4.1359	5.2968	6.6391	7.4606	2.3362	2.3362	2.9103	2.9103	4.4246	4.4246	5.3888	5.3888	6.8642	6.8642
C3	1.5163	2.7479		1.5281	2.5503	3.9143	4.7127	2.1615	2.1615	1.0835	1.0835	2.1498	2.1498	2.7692	2.7692	4.2348	4.2348
C4	2.5234	4.1359	1.5281		1.5269	2.5476	3.4890	2.7978	2.7978	2.1534	2.1534	1.0867	1.0867	2.1447	2.1447	2.8119	2.8119
C5	3.8943	5.2968	2.5503	1.5269		1.5244	2.1681	4.2208	4.2208	2.7859	2.7859	2.1450	2.1450	1.0857	1.0857	2.1659	2.1659
C6	5.0710	6.6391	3.9143	2.5476	1.5244		1.0831	5.2397	5.2397	4.2076	4.2076	2.7673	2.7673	2.1453	2.1453	1.0842	1.0842
H7	5.9906	7.4606	4.7127	3.4890	2.1681	1.0831		6.2052	6.2052	4.8798	4.8798	3.7617	3.7617	2.4837	2.4837	1.7498	1.7498
H8	1.0773	2.3362	2.1615	2.7978	4.2208	5.2397	6.2052		1.7522	3.0410	2.4900	2.5808	3.1155	4.4034	4.7363	5.1731	5.4615
H9	1.0773	2.3362	2.1615	2.7978	4.2208	5.2397	6.2052	1.7522		2.4900	3.0410	3.1155	2.5808	4.7363	4.4034	5.4615	5.1731
H10	2.1322	2.9103	1.0835	2.1534	2.7859	4.2076	4.8798	3.0410	2.4900		1.7393	3.0460	2.5009	3.0974	2.5639	4.7607	4.4294
H11	2.1322	2.9103	1.0835	2.1534	2.7859	4.2076	4.8798	2.4900	3.0410	1.7393		2.5009	3.0460	2.5639	3.0974	4.4294	4.7607
H12	2.7454	4.4246	2.1498	1.0867	2.1450	2.7673	3.7617	2.5808	3.1155	3.0460	2.5009		1.7384	2.4921	3.0379	2.5924	3.1246
H13	2.7454	4.4246	2.1498	1.0867	2.1450	2.7673	3.7617	3.1155	2.5808	2.5009	3.0460	1.7384		3.0379	2.4921	3.1246	2.5924
H14	4.1771	5.3888	2.7692	2.1447	1.0857	2.1453	2.4837	4.4034	4.7363	3.0974	2.5639	2.4921	3.0379		1.7363	2.5065	3.0532
H15	4.1771	5.3888	2.7692	2.1447	1.0857	2.1453	2.4837	4.7363	4.4034	2.5639	3.0974	3.0379	2.4921	1.7363		3.0532	2.5065
H16	5.2294	6.8642	4.2348	2.8119	2.1659	1.0842	1.7498	5.1731	5.4615	4.7607	4.4294	2.5924	3.1246	2.5065	3.0532		1.7504
H17	5.2294	6.8642	4.2348	2.8119	2.1659	1.0842	1.7498	5.4615	5.1731	4.4294	4.7607	3.1246	2.5924	3.0532	2.5065	1.7504

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	111.962	C1	C3	H10	109.060
C1	C3	H11	109.060	Cl2	C1	C3	111.882
Cl2	C1	H8	106.126	Cl2	C1	H9	106.126
C3	C1	H8	111.777	C3	C1	H9	111.777
C3	C4	C5	113.190	C3	C4	H12	109.441
C3	C4	H13	109.441	C4	C3	H10	109.923
C4	C3	H11	109.923	C4	C5	C6	113.220
C4	C5	H14	109.187	C4	C5	H15	109.187
C5	C4	H12	109.151	C5	C4	H13	109.151
C5	C6	H7	111.383	C5	C6	H16	111.138
C5	C6	H17	111.138	C6	C5	H14	109.407
C6	C5	H15	109.407	H7	C6	H16	107.677
H7	C6	H17	107.677	H8	C1	H9	108.829
H10	C3	H11	106.769	H12	C4	H13	106.229
H14	C5	H15	106.191	H16	C6	H17	107.649

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.024
2	Cl	-0.205
3	C	-0.057
4	C	-0.083
5	C	-0.026
6	C	-0.185
7	H	0.063
8	H	0.074
9	H	0.074
10	H	0.045
11	H	0.045
12	H	0.036
13	H	0.036
14	H	0.032
15	H	0.032
16	H	0.048
17	H	0.048

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

	x	y	z	Total
	1.607	-1.886	0.000	2.478
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.350	4.656	0.000
y	4.656	-50.039	0.000
z	0.000	0.000	-45.879

Traceless
	x	y	z
x	-3.391	4.656	0.000
y	4.656	-1.425	0.000
z	0.000	0.000	4.816

Polar
3z²-r²	9.632
x²-y²	-1.311
xy	4.656
xz	0.000
yz	0.000

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

	x	y	z
x	11.878	-1.970	0.000
y	-1.970	10.832	0.000
z	0.000	0.000	8.722

<r²> (average value of r²) Å²

<r²>	403.128
(<r²>)^1/2	20.078

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

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