CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-656.224362
Energy at 298.15K	-656.236479
HF Energy	-655.323983
Nuclear repulsion energy	283.787107

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3005	31.50
2	A'	3132	2969	25.66
3	A'	3093	2932	22.90
4	A'	3080	2919	44.87
5	A'	3078	2917	12.84
6	A'	3063	2904	10.09
7	A'	1533	1453	8.25
8	A'	1523	1443	0.07
9	A'	1514	1435	1.60
10	A'	1511	1432	0.16
11	A'	1508	1430	0.11
12	A'	1437	1362	4.77
13	A'	1431	1357	0.17
14	A'	1406	1333	22.00
15	A'	1355	1284	12.25
16	A'	1274	1208	5.11
17	A'	1158	1097	0.78
18	A'	1100	1043	0.12
19	A'	1086	1030	6.71
20	A'	1045	990	0.61
21	A'	926	877	1.06
22	A'	782	742	36.37
23	A'	458	434	2.38
24	A'	348	330	0.64
25	A'	265	251	1.42
26	A'	116	110	1.27
27	A"	3202	3035	15.54
28	A"	3166	3001	52.25
29	A"	3150	2986	19.07
30	A"	3130	2967	12.70
31	A"	3107	2945	2.63
32	A"	1522	1443	7.37
33	A"	1349	1279	1.36
34	A"	1342	1272	0.01
35	A"	1310	1242	0.13
36	A"	1248	1183	0.24
37	A"	1137	1078	0.88
38	A"	990	938	0.00
39	A"	867	822	0.42
40	A"	788	747	0.11
41	A"	756	716	2.22
42	A"	248	235	0.00
43	A"	150	142	0.45
44	A"	95	90	0.06
45	A"	65	62	1.28

Unscaled Zero Point Vibrational Energy (zpe) 34005.7 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 32234.0 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/TZVP

A	B	C
0.50385	0.02646	0.02574

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.499	0.120	0.000
Cl2	-2.452	1.634	0.000
C3	0.000	0.380	0.000
C4	0.808	-0.924	0.000
C5	2.320	-0.686	0.000
C6	3.125	-1.993	0.000
H7	4.200	-1.807	0.000
H8	-1.780	-0.447	0.885
H9	-1.780	-0.447	-0.885
H10	0.254	0.965	-0.884
H11	0.254	0.965	0.884
H12	0.546	-1.512	0.883
H13	0.546	-1.512	-0.883
H14	2.580	-0.097	0.881
H15	2.580	-0.097	-0.881
H16	2.885	-2.584	0.884
H17	2.885	-2.584	-0.884

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.7888	1.5218	2.5324	3.9035	5.0842	6.0158	1.0881	1.0881	2.1383	2.1383	2.7614	2.7614	4.1789	4.1789	5.2259	5.2259
Cl2	1.7888		2.7542	4.1438	5.3063	6.6527	7.4889	2.3588	2.3588	2.9248	2.9248	4.4343	4.4343	5.3938	5.3938	6.8593	6.8593
C3	1.5218	2.7542		1.5342	2.5533	3.9239	4.7348	2.1534	2.1534	1.0904	1.0904	2.1581	2.1581	2.7676	2.7676	4.2291	4.2291
C4	2.5324	4.1438	1.5342		1.5309	2.5519	3.5047	2.7766	2.7766	2.1583	2.1583	1.0927	1.0927	2.1451	2.1451	2.8015	2.8015
C5	3.9035	5.3063	2.5533	1.5309		1.5347	2.1882	4.2016	4.2016	2.7886	2.7886	2.1470	2.1470	1.0916	1.0916	2.1679	2.1679
C6	5.0842	6.6527	3.9239	2.5519	1.5347		1.0905	5.2189	5.2189	4.2158	4.2158	2.7684	2.7684	2.1607	2.1607	1.0898	1.0898
H7	6.0158	7.4889	4.7348	3.5047	2.1882	1.0905		6.1961	6.1961	4.9020	4.9020	3.7705	3.7705	2.5147	2.5147	1.7644	1.7644
H8	1.0881	2.3588	2.1534	2.7766	4.2016	5.2189	6.1961		1.7709	3.0439	2.4766	2.5583	3.1102	4.3740	4.7174	5.1311	5.4275
H9	1.0881	2.3588	2.1534	2.7766	4.2016	5.2189	6.1961	1.7709		2.4766	3.0439	3.1102	2.5583	4.7174	4.3740	5.4275	5.1311
H10	2.1383	2.9248	1.0904	2.1583	2.7886	4.2158	4.9020	3.0439	2.4766		1.7684	3.0570	2.4942	3.1070	2.5565	4.7580	4.4174
H11	2.1383	2.9248	1.0904	2.1583	2.7886	4.2158	4.9020	2.4766	3.0439	1.7684		2.4942	3.0570	2.5565	3.1070	4.4174	4.7580
H12	2.7614	4.4343	2.1581	1.0927	2.1470	2.7684	3.7705	2.5583	3.1102	3.0570	2.4942		1.7666	2.4776	3.0419	2.5728	3.1211
H13	2.7614	4.4343	2.1581	1.0927	2.1470	2.7684	3.7705	3.1102	2.5583	2.4942	3.0570	1.7666		3.0419	2.4776	3.1211	2.5728
H14	4.1789	5.3938	2.7676	2.1451	1.0916	2.1607	2.5147	4.3740	4.7174	3.1070	2.5565	2.4776	3.0419		1.7629	2.5052	3.0646
H15	4.1789	5.3938	2.7676	2.1451	1.0916	2.1607	2.5147	4.7174	4.3740	2.5565	3.1070	3.0419	2.4776	1.7629		3.0646	2.5052
H16	5.2259	6.8593	4.2291	2.8015	2.1679	1.0898	1.7644	5.1311	5.4275	4.7580	4.4174	2.5728	3.1211	2.5052	3.0646		1.7674
H17	5.2259	6.8593	4.2291	2.8015	2.1679	1.0898	1.7644	5.4275	5.1311	4.4174	4.7580	3.1211	2.5728	3.0646	2.5052	1.7674

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	111.921	C1	C3	H10	108.762
C1	C3	H11	108.762	Cl2	C1	C3	112.339
Cl2	C1	H8	107.648	Cl2	C1	H9	107.648
C3	C1	H8	110.082	C3	C1	H9	110.082
C3	C4	C5	112.823	C3	C4	H12	109.326
C3	C4	H13	109.326	C4	C3	H10	109.480
C4	C3	H11	109.480	C4	C5	C6	112.694
C4	C5	H14	108.602	C4	C5	H15	108.602
C5	C4	H12	108.685	C5	C4	H13	108.685
C5	C6	H7	111.811	C5	C6	H16	110.230
C5	C6	H17	110.230	C6	C5	H14	109.558
C6	C5	H15	109.558	H7	C6	H16	108.050
H7	C6	H17	108.050	H8	C1	H9	108.936
H10	C3	H11	108.363	H12	C4	H13	107.873
H14	C5	H15	107.697	H16	C6	H17	108.366

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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