CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-656.129915
Energy at 298.15K	-656.142048
HF Energy	-655.294947
Nuclear repulsion energy	283.485032

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3007	31.61
2	A'	3122	2967	27.35
3	A'	3087	2934	22.29
4	A'	3074	2921	46.04
5	A'	3073	2920	11.54
6	A'	3057	2905	10.27
7	A'	1549	1472	13.22
8	A'	1539	1462	0.46
9	A'	1528	1453	1.90
10	A'	1525	1449	0.21
11	A'	1519	1444	1.00
12	A'	1449	1377	7.24
13	A'	1430	1359	1.26
14	A'	1406	1336	23.38
15	A'	1353	1286	10.57
16	A'	1276	1213	1.37
17	A'	1156	1099	2.91
18	A'	1103	1048	0.13
19	A'	1091	1037	7.85
20	A'	1048	996	1.34
21	A'	929	882	1.33
22	A'	790	751	37.96
23	A'	461	438	2.42
24	A'	351	333	0.71
25	A'	267	253	1.44
26	A'	118	112	1.25
27	A"	3192	3033	17.59
28	A"	3162	3005	51.41
29	A"	3144	2988	20.34
30	A"	3124	2969	13.27
31	A"	3101	2947	2.61
32	A"	1541	1464	10.29
33	A"	1366	1298	1.63
34	A"	1360	1292	0.29
35	A"	1323	1258	0.53
36	A"	1255	1193	0.32
37	A"	1153	1095	1.85
38	A"	996	946	0.00
39	A"	864	821	1.27
40	A"	773	735	0.16
41	A"	737	700	4.96
42	A"	252	239	0.00
43	A"	156	148	0.51
44	A"	99	94	0.12
45	A"	69	66	1.27

Unscaled Zero Point Vibrational Energy (zpe) 34064.6 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 32371.6 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 MP2/6-311G*

A	B	C
0.50079	0.02643	0.02570

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.492	0.120	0.000
Cl2	-2.408	1.667	0.000
C3	0.000	0.374	0.000
C4	0.785	-0.937	0.000
C5	2.295	-0.712	0.000
C6	3.082	-2.020	0.000
H7	4.159	-1.835	0.000
H8	-1.808	-0.424	0.890
H9	-1.808	-0.424	-0.890
H10	0.265	0.968	-0.881
H11	0.265	0.968	0.881
H12	0.509	-1.532	0.880
H13	0.509	-1.532	-0.880
H14	2.569	-0.116	0.878
H15	2.569	-0.116	-0.878
H16	2.845	-2.620	0.884
H17	2.845	-2.620	-0.884

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7971	1.5138	2.5109	3.8780	5.0503	5.9803	1.0905	1.0905	2.1410	2.1410	2.7404	2.7404	4.1617	4.1617	5.2060	5.2060
Cl2	1.7971		2.7332	4.1201	5.2706	6.6130	7.4425	2.3505	2.3505	2.9002	2.9002	4.4176	4.4176	5.3587	5.3587	6.8373	6.8373
C3	1.5138	2.7332		1.5279	2.5391	3.9023	4.7094	2.1679	2.1679	1.0951	1.0951	2.1601	2.1601	2.7585	2.7585	4.2232	4.2232
C4	2.5109	4.1201	1.5279		1.5268	2.5394	3.4916	2.7894	2.7894	2.1622	2.1622	1.0977	1.0977	2.1512	2.1512	2.8028	2.8028
C5	3.8780	5.2706	2.5391	1.5268		1.5263	2.1762	4.2088	4.2088	2.7782	2.7782	2.1537	2.1537	1.0964	1.0964	2.1730	2.1730
C6	5.0503	6.6130	3.9023	2.5394	1.5263		1.0929	5.2204	5.2204	4.1996	4.1996	2.7628	2.7628	2.1591	2.1591	1.0937	1.0937
H7	5.9803	7.4425	4.7094	3.4916	2.1762	1.0929		6.1962	6.1962	4.8780	4.8780	3.7671	3.7671	2.5016	2.5016	1.7670	1.7670
H8	1.0905	2.3505	2.1679	2.7894	4.2088	5.2204	6.1962		1.7808	3.0619	2.4978	2.5683	3.1194	4.3878	4.7309	5.1452	5.4424
H9	1.0905	2.3505	2.1679	2.7894	4.2088	5.2204	6.1962	1.7808		2.4978	3.0619	3.1194	2.5683	4.7309	4.3878	5.4424	5.1452
H10	2.1410	2.9002	1.0951	2.1622	2.7782	4.1996	4.8780	3.0619	2.4978		1.7614	3.0676	2.5120	3.0942	2.5455	4.7580	4.4188
H11	2.1410	2.9002	1.0951	2.1622	2.7782	4.1996	4.8780	2.4978	3.0619	1.7614		2.5120	3.0676	2.5455	3.0942	4.4188	4.7580
H12	2.7404	4.4176	2.1601	1.0977	2.1537	2.7628	3.7671	2.5683	3.1194	3.0676	2.5120		1.7601	2.4999	3.0564	2.5770	3.1227
H13	2.7404	4.4176	2.1601	1.0977	2.1537	2.7628	3.7671	3.1194	2.5683	2.5120	3.0676	1.7601		3.0564	2.4999	3.1227	2.5770
H14	4.1617	5.3587	2.7585	2.1512	1.0964	2.1591	2.5016	4.3878	4.7309	3.0942	2.5455	2.4999	3.0564		1.7567	2.5191	3.0741
H15	4.1617	5.3587	2.7585	2.1512	1.0964	2.1591	2.5016	4.7309	4.3878	2.5455	3.0942	3.0564	2.4999	1.7567		3.0741	2.5191
H16	5.2060	6.8373	4.2232	2.8028	2.1730	1.0937	1.7670	5.1452	5.4424	4.7580	4.4188	2.5770	3.1227	2.5191	3.0741		1.7672
H17	5.2060	6.8373	4.2232	2.8028	2.1730	1.0937	1.7670	5.4424	5.1452	4.4188	4.7580	3.1227	2.5770	3.0741	2.5191	1.7672

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	111.279	C1	C3	H10	109.255
C1	C3	H11	109.255	Cl2	C1	C3	110.993
Cl2	C1	H8	106.392	Cl2	C1	H9	106.392
C3	C1	H8	111.664	C3	C1	H9	111.664
C3	C4	C5	112.444	C3	C4	H12	109.621
C3	C4	H13	109.621	C4	C3	H10	109.941
C4	C3	H11	109.941	C4	C5	C6	112.552
C4	C5	H14	109.080	C4	C5	H15	109.080
C5	C4	H12	109.196	C5	C4	H13	109.196
C5	C6	H7	111.295	C5	C6	H16	110.989
C5	C6	H17	110.989	C6	C5	H14	109.730
C6	C5	H15	109.730	H7	C6	H16	107.817
H7	C6	H17	107.817	H8	C1	H9	109.469
H10	C3	H11	107.072	H12	C4	H13	106.588
H14	C5	H15	106.481	H16	C6	H17	107.778

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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