CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-656.526594
Energy at 298.15K	-656.538748
HF Energy	-655.342590
Nuclear repulsion energy	285.366730

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 MP2=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3006	26.51
2	A'	3132	2973	22.58
3	A'	3099	2942	19.82
4	A'	3089	2933	37.68
5	A'	3086	2929	11.68
6	A'	3068	2913	9.23
7	A'	1534	1456	8.74
8	A'	1524	1447	1.62
9	A'	1513	1436	1.58
10	A'	1506	1430	0.29
11	A'	1502	1426	0.05
12	A'	1425	1353	4.19
13	A'	1414	1342	0.06
14	A'	1382	1312	14.08
15	A'	1327	1260	11.69
16	A'	1259	1195	4.89
17	A'	1154	1096	1.08
18	A'	1106	1050	0.17
19	A'	1091	1036	6.47
20	A'	1050	997	1.05
21	A'	927	880	1.04
22	A'	787	747	35.60
23	A'	455	432	2.32
24	A'	346	329	0.56
25	A'	263	250	1.39
26	A'	114	108	1.09
27	A"	3181	3020	12.41
28	A"	3159	2999	38.21
29	A"	3136	2977	18.94
30	A"	3118	2961	10.14
31	A"	3092	2936	2.61
32	A"	1528	1451	7.72
33	A"	1350	1282	0.68
34	A"	1341	1273	0.29
35	A"	1305	1239	0.16
36	A"	1237	1175	0.13
37	A"	1124	1067	0.69
38	A"	982	932	0.02
39	A"	851	808	0.75
40	A"	769	730	0.10
41	A"	749	711	3.67
42	A"	263	249	0.00
43	A"	158	150	0.44
44	A"	103	98	0.20
45	A"	70	67	1.16

Unscaled Zero Point Vibrational Energy (zpe) 33916.8 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 32200.6 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 MP2=FULL/cc-pVTZ

A	B	C
0.50877	0.02677	0.02604

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.479	0.097	0.000
Cl2	-2.423	1.615	0.000
C3	0.000	0.375	0.000
C4	0.797	-0.916	0.000
C5	2.293	-0.670	0.000
C6	3.089	-1.960	0.000
H7	4.156	-1.765	0.000
H8	-1.779	-0.453	0.883
H9	-1.779	-0.453	-0.883
H10	0.251	0.968	-0.875
H11	0.251	0.968	0.875
H12	0.532	-1.509	0.874
H13	0.532	-1.509	-0.874
H14	2.555	-0.076	0.873
H15	2.555	-0.076	-0.873
H16	2.856	-2.556	0.878
H17	2.856	-2.556	-0.878

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7873	1.5050	2.4914	3.8488	5.0096	5.9347	1.0826	1.0826	2.1256	2.1256	2.7179	2.7179	4.1315	4.1315	5.1581	5.1581
Cl2	1.7873		2.7214	4.0952	5.2395	6.5692	7.3959	2.3389	2.3389	2.8867	2.8867	4.3875	4.3875	5.3295	5.3295	6.7849	6.7849
C3	1.5050	2.7214		1.5171	2.5195	3.8721	4.6746	2.1517	2.1517	1.0867	1.0867	2.1438	2.1438	2.7379	2.7379	4.1859	4.1859
C4	2.4914	4.0952	1.5171		1.5155	2.5183	3.4645	2.7622	2.7622	2.1478	2.1478	1.0892	1.0892	2.1349	2.1349	2.7752	2.7752
C5	3.8488	5.2395	2.5195	1.5155		1.5161	2.1613	4.1717	4.1717	2.7599	2.7599	2.1372	2.1372	1.0877	1.0877	2.1556	2.1556
C6	5.0096	6.5692	3.8721	2.5183	1.5161		1.0853	5.1714	5.1714	4.1705	4.1705	2.7395	2.7395	2.1436	2.1436	1.0862	1.0862
H7	5.9347	7.3959	4.6746	3.4645	2.1613	1.0853		6.1419	6.1419	4.8460	4.8460	3.7369	3.7369	2.4848	2.4848	1.7569	1.7569
H8	1.0826	2.3389	2.1517	2.7622	4.1717	5.1714	6.1419		1.7659	3.0384	2.4779	2.5405	3.0890	4.3507	4.6916	5.0900	5.3859
H9	1.0826	2.3389	2.1517	2.7622	4.1717	5.1714	6.1419	1.7659		2.4779	3.0384	3.0890	2.5405	4.6916	4.3507	5.3859	5.0900
H10	2.1256	2.8867	1.0867	2.1478	2.7599	4.1705	4.8460	3.0384	2.4779		1.7508	3.0453	2.4926	3.0753	2.5301	4.7203	4.3827
H11	2.1256	2.8867	1.0867	2.1478	2.7599	4.1705	4.8460	2.4779	3.0384	1.7508		2.4926	3.0453	2.5301	3.0753	4.3827	4.7203
H12	2.7179	4.3875	2.1438	1.0892	2.1372	2.7395	3.7369	2.5405	3.0890	3.0453	2.4926		1.7485	2.4792	3.0329	2.5495	3.0935
H13	2.7179	4.3875	2.1438	1.0892	2.1372	2.7395	3.7369	3.0890	2.5405	2.4926	3.0453	1.7485		3.0329	2.4792	3.0935	2.5495
H14	4.1315	5.3295	2.7379	2.1349	1.0877	2.1436	2.4848	4.3507	4.6916	3.0753	2.5301	2.4792	3.0329		1.7456	2.4981	3.0504
H15	4.1315	5.3295	2.7379	2.1349	1.0877	2.1436	2.4848	4.6916	4.3507	2.5301	3.0753	3.0329	2.4792	1.7456		3.0504	2.4981
H16	5.1581	6.7849	4.1859	2.7752	2.1556	1.0862	1.7569	5.0900	5.3859	4.7203	4.3827	2.5495	3.0935	2.4981	3.0504		1.7557
H17	5.1581	6.7849	4.1859	2.7752	2.1556	1.0862	1.7569	5.3859	5.0900	4.3827	4.7203	3.0935	2.5495	3.0504	2.4981	1.7557

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	111.051	C1	C3	H10	109.137
C1	C3	H11	109.137	Cl2	C1	C3	111.216
Cl2	C1	H8	106.579	Cl2	C1	H9	106.579
C3	C1	H8	111.471	C3	C1	H9	111.471
C3	C4	C5	112.363	C3	C4	H12	109.588
C3	C4	H13	109.588	C4	C3	H10	110.050
C4	C3	H11	110.050	C4	C5	C6	112.335
C4	C5	H14	109.088	C4	C5	H15	109.088
C5	C4	H12	109.185	C5	C4	H13	109.185
C5	C6	H7	111.288	C5	C6	H16	110.775
C5	C6	H17	110.775	C6	C5	H14	109.724
C6	C5	H15	109.724	H7	C6	H16	108.016
H7	C6	H17	108.016	H8	C1	H9	109.288
H10	C3	H11	107.332	H12	C4	H13	106.773
H14	C5	H15	106.718	H16	C6	H17	107.837

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

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