CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-656.266465
Energy at 298.15K	-656.278578
HF Energy	-655.265901
Nuclear repulsion energy	283.853155

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3021	20.24
2	A'	3143	2968	16.77
3	A'	3113	2940	14.72
4	A'	3104	2931	28.05
5	A'	3100	2928	11.48
6	A'	3084	2912	6.83
7	A'	1539	1454	5.81
8	A'	1529	1444	0.77
9	A'	1518	1434	1.55
10	A'	1512	1428	0.41
11	A'	1510	1426	0.21
12	A'	1433	1353	2.68
13	A'	1413	1335	0.01
14	A'	1381	1305	17.01
15	A'	1329	1255	11.23
16	A'	1259	1189	6.79
17	A'	1150	1086	1.54
18	A'	1100	1039	0.16
19	A'	1084	1024	6.37
20	A'	1045	987	1.36
21	A'	925	873	1.31
22	A'	787	743	38.33
23	A'	453	428	2.65
24	A'	345	326	0.70
25	A'	263	248	1.56
26	A'	115	108	1.08
27	A"	3214	3036	8.58
28	A"	3196	3018	29.18
29	A"	3172	2996	15.17
30	A"	3155	2980	10.31
31	A"	3131	2958	2.05
32	A"	1531	1446	6.62
33	A"	1350	1275	0.72
34	A"	1339	1265	0.20
35	A"	1305	1232	0.23
36	A"	1239	1170	0.04
37	A"	1124	1062	0.74
38	A"	980	925	0.03
39	A"	850	803	1.00
40	A"	767	725	0.07
41	A"	744	703	4.65
42	A"	257	243	0.00
43	A"	157	148	0.50
44	A"	105	99	0.19
45	A"	70	66	1.28

Unscaled Zero Point Vibrational Energy (zpe) 34058.3 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 32168.0 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 MP2/6-31G(2df,p)

A	B	C
0.50213	0.02651	0.02578

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.491	0.100	0.000
Cl2	-2.443	1.616	0.000
C3	0.000	0.381	0.000
C4	0.805	-0.917	0.000
C5	2.311	-0.668	0.000
C6	3.113	-1.967	0.000
H7	4.187	-1.774	0.000
H8	-1.792	-0.458	0.886
H9	-1.792	-0.458	-0.886
H10	0.253	0.980	-0.879
H11	0.253	0.980	0.879
H12	0.537	-1.516	0.878
H13	0.537	-1.516	-0.878
H14	2.577	-0.069	0.876
H15	2.577	-0.069	-0.876
H16	2.882	-2.568	0.882
H17	2.882	-2.568	-0.882

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7904	1.5169	2.5110	3.8788	5.0464	5.9787	1.0898	1.0898	2.1415	2.1415	2.7376	2.7376	4.1639	4.1639	5.1969	5.1969
Cl2	1.7904		2.7374	4.1193	5.2749	6.6113	7.4463	2.3473	2.3473	2.9058	2.9058	4.4117	4.4117	5.3671	5.3671	6.8287	6.8287
C3	1.5169	2.7374		1.5279	2.5386	3.8994	4.7089	2.1684	2.1684	1.0932	1.0932	2.1585	2.1585	2.7585	2.7585	4.2162	4.2162
C4	2.5110	4.1193	1.5279		1.5267	2.5355	3.4886	2.7826	2.7826	2.1630	2.1630	1.0957	1.0957	2.1507	2.1507	2.7951	2.7951
C5	3.8788	5.2749	2.5386	1.5267		1.5260	2.1770	4.2036	4.2036	2.7802	2.7802	2.1531	2.1531	1.0942	1.0942	2.1702	2.1702
C6	5.0464	6.6113	3.8994	2.5355	1.5260		1.0910	5.2083	5.2083	4.2001	4.2001	2.7583	2.7583	2.1580	2.1580	1.0919	1.0919
H7	5.9787	7.4463	4.7089	3.4886	2.1770	1.0910		6.1861	6.1861	4.8822	4.8822	3.7625	3.7625	2.5033	2.5033	1.7642	1.7642
H8	1.0898	2.3473	2.1684	2.7826	4.2036	5.2083	6.1861		1.7723	3.0603	2.5000	2.5587	3.1077	4.3862	4.7270	5.1279	5.4240
H9	1.0898	2.3473	2.1684	2.7826	4.2036	5.2083	6.1861	1.7723		2.5000	3.0603	3.1077	2.5587	4.7270	4.3862	5.4240	5.1279
H10	2.1415	2.9058	1.0932	2.1630	2.7802	4.2001	4.8822	3.0603	2.5000		1.7580	3.0657	2.5125	3.0957	2.5500	4.7538	4.4158
H11	2.1415	2.9058	1.0932	2.1630	2.7802	4.2001	4.8822	2.5000	3.0603	1.7580		2.5125	3.0657	2.5500	3.0957	4.4158	4.7538
H12	2.7376	4.4117	2.1585	1.0957	2.1531	2.7583	3.7625	2.5587	3.1077	3.0657	2.5125		1.7553	2.5004	3.0542	2.5692	3.1138
H13	2.7376	4.4117	2.1585	1.0957	2.1531	2.7583	3.7625	3.1077	2.5587	2.5125	3.0657	1.7553		3.0542	2.5004	3.1138	2.5692
H14	4.1639	5.3671	2.7585	2.1507	1.0942	2.1580	2.5033	4.3862	4.7270	3.0957	2.5500	2.5004	3.0542		1.7526	2.5172	3.0703
H15	4.1639	5.3671	2.7585	2.1507	1.0942	2.1580	2.5033	4.7270	4.3862	2.5500	3.0957	3.0542	2.5004	1.7526		3.0703	2.5172
H16	5.1969	6.8287	4.2162	2.7951	2.1702	1.0919	1.7642	5.1279	5.4240	4.7538	4.4158	2.5692	3.1138	2.5172	3.0703		1.7633
H17	5.1969	6.8287	4.2162	2.7951	2.1702	1.0919	1.7642	5.4240	5.1279	4.4158	4.7538	3.1138	2.5692	3.0703	2.5172	1.7633

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	111.113	C1	C3	H10	109.184
C1	C3	H11	109.184	Cl2	C1	C3	111.461
Cl2	C1	H8	106.627	Cl2	C1	H9	106.627
C3	C1	H8	111.532	C3	C1	H9	111.532
C3	C4	C5	112.417	C3	C4	H12	109.615
C3	C4	H13	109.615	C4	C3	H10	110.115
C4	C3	H11	110.115	C4	C5	C6	112.315
C4	C5	H14	109.170	C4	C5	H15	109.170
C5	C4	H12	109.280	C5	C4	H13	109.280
C5	C6	H7	111.498	C5	C6	H16	110.900
C5	C6	H17	110.900	C6	C5	H14	109.794
C6	C5	H15	109.794	H7	C6	H16	107.842
H7	C6	H17	107.842	H8	C1	H9	108.809
H10	C3	H11	107.033	H12	C4	H13	106.455
H14	C5	H15	106.420	H16	C6	H17	107.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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