CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-49.358271
Energy at 298.15K	-49.370304
HF Energy	-48.552434
Nuclear repulsion energy	134.135230

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3008	39.70
2	A'	3111	2965	31.83
3	A'	3080	2934	23.46
4	A'	3063	2918	29.95
5	A'	3059	2915	41.24
6	A'	3047	2903	14.05
7	A'	1548	1475	9.73
8	A'	1537	1465	0.10
9	A'	1527	1455	2.12
10	A'	1525	1453	0.39
11	A'	1522	1450	0.19
12	A'	1447	1379	5.00
13	A'	1432	1364	0.78
14	A'	1402	1335	24.56
15	A'	1343	1280	12.24
16	A'	1262	1203	4.19
17	A'	1147	1093	1.55
18	A'	1094	1042	0.26
19	A'	1078	1027	6.99
20	A'	1038	989	0.95
21	A'	918	874	1.18
22	A'	781	744	41.10
23	A'	453	432	2.88
24	A'	346	330	0.73
25	A'	263	250	1.70
26	A'	116	110	1.44
27	A"	3189	3039	23.70
28	A"	3156	3007	68.10
29	A"	3142	2994	18.39
30	A"	3120	2973	16.15
31	A"	3096	2950	3.76
32	A"	1538	1465	8.58
33	A"	1351	1288	1.31
34	A"	1346	1282	0.31
35	A"	1309	1247	0.18
36	A"	1247	1188	0.35
37	A"	1132	1079	1.01
38	A"	981	935	0.01
39	A"	852	812	0.48
40	A"	764	728	0.04
41	A"	723	689	3.41
42	A"	245	233	0.00
43	A"	149	142	0.52
44	A"	93	88	0.05
45	A"	65	62	1.50

Unscaled Zero Point Vibrational Energy (zpe) 33895.0 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 32295.2 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/CEP-121G*

A	B	C
0.49533	0.02608	0.02537

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.425	1.311	0.000
Cl2	-1.425	3.121	0.000
C3	0.000	0.759	0.000
C4	0.003	-0.780	0.000
C5	1.425	-1.367	0.000
C6	1.428	-2.905	0.000
H7	2.449	-3.301	0.000
H8	-1.973	0.997	0.892
H9	-1.973	0.997	-0.892
H10	0.530	1.133	-0.884
H11	0.530	1.133	0.884
H12	-0.538	-1.149	0.884
H13	-0.538	-1.149	-0.884
H14	1.964	-0.996	0.882
H15	1.964	-0.996	-0.882
H16	0.914	-3.294	0.887
H17	0.914	-3.294	-0.887

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8098	1.5282	2.5326	3.9110	5.0906	6.0237	1.0934	1.0934	2.1530	2.1530	2.7602	2.7602	4.1936	4.1936	5.2404	5.2404
Cl2	1.8098		2.7584	4.1543	5.3163	6.6669	7.5002	2.3681	2.3681	2.9245	2.9245	4.4494	4.4494	5.4046	5.4046	6.8850	6.8850
C3	1.5282	2.7584		1.5391	2.5593	3.9321	4.7418	2.1787	2.1787	1.0969	1.0969	2.1700	2.1700	2.7776	2.7776	4.2480	4.2480
C4	2.5326	4.1543	1.5391		1.5382	2.5580	3.5126	2.8041	2.8041	2.1728	2.1728	1.0998	1.0998	2.1608	2.1608	2.8166	2.8166
C5	3.9110	5.3163	2.5593	1.5382		1.5380	2.1888	4.2351	4.2351	2.7991	2.7991	2.1638	2.1638	1.0983	1.0983	2.1819	2.1819
C6	5.0906	6.6669	3.9321	2.5580	1.5380		1.0954	5.2527	5.2527	4.2303	4.2303	2.7801	2.7801	2.1702	2.1702	1.0962	1.0962
H7	6.0237	7.5002	4.7418	3.5126	2.1888	1.0954		6.2316	6.2316	4.9125	4.9125	3.7864	3.7864	2.5158	2.5158	1.7728	1.7728
H8	1.0934	2.3681	2.1787	2.8041	4.2351	5.2527	6.2316		1.7847	3.0727	2.5070	2.5818	3.1336	4.4131	4.7565	5.1719	5.4694
H9	1.0934	2.3681	2.1787	2.8041	4.2351	5.2527	6.2316	1.7847		2.5070	3.0727	3.1336	2.5818	4.7565	4.4131	5.4694	5.1719
H10	2.1530	2.9245	1.0969	2.1728	2.7991	4.2303	4.9125	3.0727	2.5070		1.7685	3.0779	2.5196	3.1163	2.5672	4.7836	4.4437
H11	2.1530	2.9245	1.0969	2.1728	2.7991	4.2303	4.9125	2.5070	3.0727	1.7685		2.5196	3.0779	2.5672	3.1163	4.4437	4.7836
H12	2.7602	4.4494	2.1700	1.0998	2.1638	2.7801	3.7864	2.5818	3.1336	3.0779	2.5196		1.7672	2.5065	3.0661	2.5902	3.1374
H13	2.7602	4.4494	2.1700	1.0998	2.1638	2.7801	3.7864	3.1336	2.5818	2.5196	3.0779	1.7672		3.0661	2.5065	3.1374	2.5902
H14	4.1936	5.4046	2.7776	2.1608	1.0983	2.1702	2.5158	4.4131	4.7565	3.1163	2.5672	2.5065	3.0661		1.7646	2.5263	3.0842
H15	4.1936	5.4046	2.7776	2.1608	1.0983	2.1702	2.5158	4.7565	4.4131	2.5672	3.1163	3.0661	2.5065	1.7646		3.0842	2.5263
H16	5.2404	6.8850	4.2480	2.8166	2.1819	1.0962	1.7728	5.1719	5.4694	4.7836	4.4437	2.5902	3.1374	2.5263	3.0842		1.7736
H17	5.2404	6.8850	4.2480	2.8166	2.1819	1.0962	1.7728	5.4694	5.1719	4.4437	4.7836	3.1374	2.5902	3.0842	2.5263	1.7736

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	111.314	C1	C3	H10	109.097
C1	C3	H11	109.097	Cl2	C1	C3	111.173
Cl2	C1	H8	106.692	Cl2	C1	H9	106.692
C3	C1	H8	111.336	C3	C1	H9	111.336
C3	C4	C5	112.549	C3	C4	H12	109.511
C3	C4	H13	109.511	C4	C3	H10	109.900
C4	C3	H11	109.900	C4	C5	C6	112.519
C4	C5	H14	108.943	C4	C5	H15	108.943
C5	C4	H12	109.094	C5	C4	H13	109.094
C5	C6	H7	111.327	C5	C6	H16	110.728
C5	C6	H17	110.728	C6	C5	H14	109.687
C6	C5	H15	109.687	H7	C6	H16	107.971
H7	C6	H17	107.971	H8	C1	H9	109.399
H10	C3	H11	107.444	H12	C4	H13	106.922
H14	C5	H15	106.898	H16	C6	H17	107.986

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/CEP-121G*

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/CEP-121G*

States and conformations

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