CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-236.382797
Energy at 298.15K	-236.398019
HF Energy	-235.389251
Nuclear repulsion energy	254.184260

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	2993	41.72
2	A	3206	2987	34.91
3	A	3202	2983	69.05
4	A	3201	2983	35.61
5	A	3195	2976	69.67
6	A	3190	2972	5.35
7	A	3168	2951	26.61
8	A	3134	2920	17.92
9	A	3120	2906	26.32
10	A	3116	2903	39.02
11	A	3115	2902	41.17
12	A	3111	2898	29.26
13	A	3096	2884	24.54
14	A	3088	2877	11.80
15	A	1564	1457	14.09
16	A	1561	1455	2.36
17	A	1557	1450	3.28
18	A	1553	1447	8.99
19	A	1548	1442	1.89
20	A	1548	1442	1.37
21	A	1543	1437	1.08
22	A	1534	1429	0.13
23	A	1476	1375	4.99
24	A	1471	1370	3.95
25	A	1461	1361	5.77
26	A	1457	1357	3.09
27	A	1417	1320	1.71
28	A	1404	1308	0.45
29	A	1364	1270	0.88
30	A	1339	1247	1.05
31	A	1311	1221	1.17
32	A	1247	1161	0.06
33	A	1234	1150	1.58
34	A	1209	1127	1.21
35	A	1126	1049	0.25
36	A	1093	1018	0.18
37	A	1056	984	0.03
38	A	1007	938	1.67
39	A	1000	932	0.31
40	A	955	890	0.74
41	A	934	870	0.48
42	A	889	828	0.40
43	A	845	787	0.28
44	A	762	709	1.29
45	A	461	429	0.01
46	A	452	421	0.05
47	A	386	360	0.14
48	A	330	307	0.01
49	A	262	244	0.00
50	A	252	235	0.00
51	A	229	214	0.01
52	A	184	172	0.00
53	A	112	105	0.02
54	A	73	68	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42679.1 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 39759.9 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 MP3=FULL/6-31+G**

A	B	C
0.22227	0.05732	0.04922

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.821	-0.217	0.148
H2	3.651	0.403	-0.184
H3	2.871	-0.290	1.234
H4	2.965	-1.217	-0.258
C5	-1.427	1.371	0.195
H6	-0.715	2.129	-0.125
H7	-2.413	1.673	-0.154
H8	-1.444	1.365	1.286
C9	1.483	0.364	-0.295
H10	1.385	1.377	0.096
H11	1.464	0.448	-1.385
C12	0.301	-0.488	0.159
H13	0.285	-0.528	1.253
C14	-1.067	-0.014	-0.339
H15	-1.022	0.044	-1.431
C16	-2.148	-1.025	0.038
H17	-1.924	-2.010	-0.369
H18	-2.222	-1.118	1.123
H19	-3.122	-0.716	-0.338
H20	0.458	-1.514	-0.184

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	C14	H15	C16	H17	H18	H19	H20
C1		1.0884	1.0895	1.0895	4.5348	4.2523	5.5731	4.6894	1.5249	2.1464	2.1523	2.5343	2.7835	3.9231	4.1631	5.0348	5.0983	5.2144	5.9835	2.7155
H2	1.0884		1.7612	1.7615	5.1831	4.6954	6.1961	5.3901	2.1716	2.4828	2.4951	3.4835	3.7769	4.7386	4.8500	5.9760	6.0774	6.2060	6.8665	3.7240
H3	1.0895	1.7612		1.7598	4.7233	4.5344	5.8055	4.6224	2.1670	2.5071	3.0631	2.7929	2.5971	4.2493	4.7300	5.2112	5.3402	5.1611	6.2104	3.0548
H4	1.0895	1.7615	1.7598		5.1174	4.9756	6.1062	5.3380	2.1677	3.0584	2.5084	2.7931	3.1527	4.2077	4.3427	5.1243	4.9533	5.3680	6.1077	2.5249
C5	4.5348	5.1831	4.7233	5.1174		1.0878	1.0892	1.0913	3.1174	2.8131	3.4211	2.5379	2.7672	1.5275	2.1379	2.5069	3.4636	2.7730	2.7409	3.4667
H6	4.2523	4.6954	4.5344	4.9756	1.0878		1.7590	1.7629	2.8238	2.2413	3.0269	2.8215	3.1564	2.1822	2.4798	3.4678	4.3188	3.7912	3.7324	3.8275
H7	5.5731	6.1961	5.8055	6.1062	1.0892	1.7590		1.7624	4.1124	3.8179	4.2486	3.4831	3.7556	2.1662	2.4943	2.7170	3.7210	3.0746	2.4977	4.2894
H8	4.6894	5.3901	4.6224	5.3380	1.0913	1.7629	1.7624		3.4744	3.0695	4.0539	2.7838	2.5647	2.1647	3.0511	2.7862	3.7894	2.6074	3.1273	3.7510
C9	1.5249	2.1716	2.1670	2.1677	3.1174	2.8238	4.1124	3.4744		1.0904	1.0925	1.5260	2.1516	2.5775	2.7689	3.9012	4.1528	4.2347	4.7298	2.1421
H10	2.1464	2.4828	2.5071	3.0584	2.8131	2.2413	3.8179	3.0695	1.0904		1.7499	2.1580	2.4861	2.8520	3.1471	4.2720	4.7577	4.5045	4.9879	3.0488
H11	2.1523	2.4951	3.0631	2.5084	3.4211	3.0269	4.2486	4.0539	1.0925	1.7499		2.1471	3.0497	2.7767	2.5192	4.1515	4.3067	4.7248	4.8457	2.5097
C12	2.5343	3.4835	2.7929	2.7931	2.5379	2.8215	3.4831	2.7838	1.5260	2.1580	2.1471		1.0950	1.5306	2.1359	2.5096	2.7468	2.7732	3.4663	1.0934
H13	2.7835	3.7769	2.5971	3.1527	2.7672	3.1564	3.7556	2.5647	2.1516	2.4861	3.0497	1.0950		2.1510	3.0401	2.7641	3.1152	2.5787	3.7648	1.7514
C14	3.9231	4.7386	4.2493	4.2077	1.5275	2.1822	2.1662	2.1647	2.5775	2.8520	2.7767	1.5306	2.1510		1.0946	1.5272	2.1725	2.1658	2.1719	2.1443
H15	4.1631	4.8500	4.7300	4.3427	2.1379	2.4798	2.4943	3.0511	2.7689	3.1471	2.5192	2.1359	3.0401	1.0946		2.1371	2.4817	3.0515	2.4863	2.4842
C16	5.0348	5.9760	5.2112	5.1243	2.5069	3.4678	2.7170	2.7862	3.9012	4.2720	4.1515	2.5096	2.7641	1.5272	2.1371		1.0892	1.0910	1.0892	2.6605
H17	5.0983	6.0774	5.3402	4.9533	3.4636	4.3188	3.7210	3.7894	4.1528	4.7577	4.3067	2.7468	3.1152	2.1725	2.4817	1.0892		1.7629	1.7641	2.4400
H18	5.2144	6.2060	5.1611	5.3680	2.7730	3.7912	3.0746	2.6074	4.2347	4.5045	4.7248	2.7732	2.5787	2.1658	3.0515	1.0910	1.7629		1.7620	3.0079
H19	5.9835	6.8665	6.2104	6.1077	2.7409	3.7324	2.4977	3.1273	4.7298	4.9879	4.8457	3.4663	3.7648	2.1719	2.4863	1.0892	1.7641	1.7620		3.6713
H20	2.7155	3.7240	3.0548	2.5249	3.4667	3.8275	4.2894	3.7510	2.1421	3.0488	2.5097	1.0934	1.7514	2.1443	2.4842	2.6605	2.4400	3.0079	3.6713

picture of Pentane, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	H10	109.180	C1	C9	H11	109.525
C1	C9	C12	112.335	H2	C1	H3	107.927
H2	C1	H4	107.958	H2	C1	C9	111.298
H3	C1	H4	107.730	H3	C1	C9	110.860
H4	C1	C9	110.922	C5	C14	C12	112.173
C5	C14	H15	108.109	C5	C14	C16	110.299
H6	C5	H7	107.797	H6	C5	H8	107.993
H6	C5	C14	112.007	H7	C5	H8	107.858
H7	C5	C14	110.641	H8	C5	C14	110.396
C9	C12	H13	109.248	C9	C12	C14	114.971
C9	C12	H20	108.601	H10	C9	H11	106.577
H10	C9	C12	110.014	H11	C9	C12	109.043
C12	C14	H15	107.742	C12	C14	C16	110.314
H13	C12	C14	108.887	H13	C12	H20	106.325
C14	C12	H20	108.460	C14	C16	H17	111.157
C14	C16	H18	110.520	C14	C16	H19	111.109
H15	C14	C16	108.059	H17	C16	H18	107.926
H17	C16	H19	108.159	H18	C16	H19	107.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)

using model chemistry: MP3=FULL/6-31+G**

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 C6H14 (Pentane, 2-methyl-)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)