CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-236.360941
Energy at 298.15K	-236.376167
HF Energy	-235.406295
Nuclear repulsion energy	254.286556

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3003	33.88
2	A	3164	2997	32.90
3	A	3163	2996	53.18
4	A	3159	2992	35.30
5	A	3154	2987	58.49
6	A	3149	2982	4.68
7	A	3131	2965	19.79
8	A	3096	2933	17.26
9	A	3075	2912	53.16
10	A	3074	2911	13.26
11	A	3069	2906	24.51
12	A	3065	2903	27.30
13	A	3058	2896	12.93
14	A	3045	2884	14.61
15	A	1554	1472	19.30
16	A	1547	1465	5.60
17	A	1542	1461	4.16
18	A	1541	1459	13.97
19	A	1534	1453	3.40
20	A	1532	1451	1.46
21	A	1527	1446	0.68
22	A	1516	1436	0.23
23	A	1454	1377	9.97
24	A	1448	1372	6.08
25	A	1437	1361	12.29
26	A	1425	1350	2.25
27	A	1398	1324	1.39
28	A	1380	1307	0.60
29	A	1358	1286	0.55
30	A	1319	1249	0.27
31	A	1300	1231	0.96
32	A	1231	1166	0.27
33	A	1222	1157	2.12
34	A	1198	1134	1.66
35	A	1119	1060	0.63
36	A	1086	1029	0.59
37	A	1049	994	0.16
38	A	1000	947	3.71
39	A	992	940	0.62
40	A	945	895	1.77
41	A	930	880	0.96
42	A	880	833	1.18
43	A	842	797	0.68
44	A	750	710	2.94
45	A	462	438	0.05
46	A	450	426	0.18
47	A	387	367	0.12
48	A	332	314	0.01
49	A	266	252	0.00
50	A	255	242	0.00
51	A	236	223	0.00
52	A	184	174	0.01
53	A	113	107	0.02
54	A	81	77	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42196.4 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 39964.2 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=FULL/6-311G*

A	B	C
0.22241	0.05764	0.04938

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.820	-0.233	0.123
H2	3.655	0.418	-0.149
H3	2.879	-0.419	1.199
H4	2.961	-1.190	-0.387
C5	-1.414	1.372	0.184
H6	-0.721	2.135	-0.177
H7	-2.420	1.668	-0.128
H8	-1.387	1.382	1.279
C9	1.477	0.391	-0.247
H10	1.388	1.367	0.239
H11	1.441	0.575	-1.328
C12	0.300	-0.497	0.148
H13	0.267	-0.591	1.243
C14	-1.068	-0.018	-0.345
H15	-1.028	0.032	-1.442
C16	-2.152	-1.021	0.044
H17	-1.927	-2.020	-0.341
H18	-2.234	-1.093	1.134
H19	-3.129	-0.722	-0.345
H20	0.475	-1.509	-0.239

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		1.0929	1.0935	1.0934	4.5290	4.2704	5.5803	4.6525	1.5265	2.1510	2.1591	2.5348	2.8109	3.9223	4.1629	5.0351	5.0936	5.2253	5.9882	2.6942
H2	1.0929		1.7663	1.7667	5.1692	4.7008	6.2027	5.3285	2.1803	2.4888	2.5134	3.4908	3.7992	4.7472	4.8735	5.9859	6.0940	6.2133	6.8824	3.7191
H3	1.0935	1.7663		1.7657	4.7616	4.6233	5.8479	4.6314	2.1709	2.5175	3.0729	2.7867	2.6181	4.2574	4.7378	5.1971	5.2948	5.1575	6.2113	3.0061
H4	1.0934	1.7667	1.7657		5.1024	4.9652	6.0987	5.3194	2.1725	3.0669	2.5122	2.8021	3.2056	4.1964	4.3034	5.1343	4.9585	5.4140	6.1088	2.5107
C5	4.5290	5.1692	4.7616	5.1024		1.0919	1.0937	1.0955	3.0837	2.8023	3.3273	2.5362	2.7933	1.5272	2.1421	2.5085	3.4704	2.7660	2.7582	3.4717
H6	4.2704	4.7008	4.6233	4.9652	1.0919		1.7632	1.7694	2.8067	2.2819	2.9033	2.8413	3.2280	2.1871	2.4730	3.4724	4.3291	3.7978	3.7405	3.8358
H7	5.5803	6.2027	5.8479	6.0987	1.0937	1.7632		1.7681	4.1031	3.8372	4.1884	3.4870	3.7684	2.1721	2.5185	2.7078	3.7264	3.0407	2.5023	4.3001
H8	4.6525	5.3285	4.6314	5.3194	1.0955	1.7694	1.7681		3.3933	2.9634	3.9296	2.7662	2.5743	2.1672	3.0584	2.8075	3.8057	2.6190	3.1775	3.7590
C9	1.5265	2.1803	2.1709	2.1725	3.0837	2.8067	4.1031	3.3933		1.0943	1.0970	1.5268	2.1559	2.5797	2.7986	3.9051	4.1722	4.2282	4.7401	2.1479
H10	2.1510	2.4888	2.5175	3.0669	2.8023	2.2819	3.8372	2.9634	1.0943		1.7561	2.1605	2.4693	2.8792	3.2315	4.2745	4.7743	4.4684	5.0109	3.0553
H11	2.1591	2.5134	3.0729	2.5122	3.3273	2.9033	4.1884	3.9296	1.0970	1.7561		2.1520	3.0572	2.7591	2.5303	4.1642	4.3645	4.7269	4.8515	2.5421
C12	2.5348	3.4908	2.7867	2.8021	2.5362	2.8413	3.4870	2.7662	1.5268	2.1605	2.1520		1.0994	1.5305	2.1382	2.5091	2.7414	2.7827	3.4715	1.0981
H13	2.8109	3.7992	2.6181	3.2056	2.7933	3.2280	3.7684	2.5743	2.1559	2.4693	3.0572	1.0994		2.1523	3.0458	2.7341	3.0605	2.5531	3.7518	1.7565
C14	3.9223	4.7472	4.2574	4.1964	1.5272	2.1871	2.1721	2.1672	2.5797	2.8792	2.7591	1.5305	2.1523		1.0993	1.5274	2.1781	2.1680	2.1784	2.1487
H15	4.1629	4.8735	4.7378	4.3034	2.1421	2.4730	2.5185	3.0584	2.7986	3.2315	2.5303	2.1382	3.0458	1.0993		2.1409	2.4962	3.0587	2.4880	2.4664
C16	5.0351	5.9859	5.1971	5.1343	2.5085	3.4724	2.7078	2.8075	3.9051	4.2745	4.1642	2.5091	2.7341	1.5274	2.1409		1.0937	1.0949	1.0937	2.6874
H17	5.0936	6.0940	5.2948	4.9585	3.4704	4.3291	3.7264	3.8057	4.1722	4.7743	4.3645	2.7414	3.0605	2.1781	2.4962	1.0937		1.7689	1.7691	2.4581
H18	5.2253	6.2133	5.1575	5.4140	2.7660	3.7978	3.0407	2.6190	4.2282	4.4684	4.7269	2.7827	2.5531	2.1680	3.0587	1.0949	1.7689		1.7681	3.0656
H19	5.9882	6.8824	6.2113	6.1088	2.7582	3.7405	2.5023	3.1775	4.7401	5.0109	4.8515	3.4715	3.7518	2.1784	2.4880	1.0937	1.7691	1.7681		3.6913
H20	2.6942	3.7191	3.0061	2.5107	3.4717	3.8358	4.3001	3.7590	2.1479	3.0553	2.5421	1.0981	1.7565	2.1487	2.4664	2.6874	2.4581	3.0656	3.6913

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	109.206	C1	C9	H11	109.686
C1	C9	C12	112.228	H2	C1	H3	107.776
H2	C1	H4	107.819	H2	C1	C9	111.614
H3	C1	H4	107.688	H3	C1	C9	110.823
H4	C1	C9	110.956	C5	C14	C12	112.081
C5	C14	H15	108.182	C5	C14	C16	110.419
H6	C5	H7	107.556	H6	C5	H8	107.977
H6	C5	C14	112.179	H7	C5	H8	107.733
H7	C5	C14	110.861	H8	C5	C14	110.365
C9	C12	H13	109.271	C9	C12	C14	115.076
C9	C12	H20	108.724	H10	C9	H11	106.527
H10	C9	C12	109.923	H11	C9	C12	109.108
C12	C14	H15	107.659	C12	C14	C16	110.277
H13	C12	C14	108.736	H13	C12	H20	106.127
C14	C12	H20	108.533	C14	C16	H17	111.328
C14	C16	H18	110.446	C14	C16	H19	111.346
H15	C14	C16	108.079	H17	C16	H18	107.848
H17	C16	H19	107.952	H18	C16	H19	107.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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 C6H14 (Pentane, 2-methyl-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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