CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-237.002419
Energy at 298.15K	-237.017337
Nuclear repulsion energy	251.441047

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3017	3008	44.17
2	A	3008	2999	52.98
3	A	3007	2998	40.81
4	A	3004	2995	90.95
5	A	3002	2993	48.45
6	A	2996	2987	5.75
7	A	2970	2961	30.96
8	A	2951	2942	28.26
9	A	2950	2941	46.48
10	A	2945	2936	30.27
11	A	2944	2935	21.74
12	A	2935	2926	32.82
13	A	2919	2910	18.61
14	A	2908	2899	4.20
15	A	1480	1475	11.26
16	A	1475	1471	3.15
17	A	1472	1467	2.56
18	A	1467	1463	8.04
19	A	1463	1459	0.93
20	A	1461	1456	1.38
21	A	1457	1453	0.25
22	A	1446	1442	0.14
23	A	1387	1383	3.21
24	A	1381	1377	1.46
25	A	1365	1360	3.99
26	A	1350	1346	1.87
27	A	1332	1328	3.68
28	A	1324	1320	1.36
29	A	1300	1296	0.57
30	A	1276	1272	1.66
31	A	1241	1238	1.72
32	A	1171	1167	0.13
33	A	1156	1153	3.78
34	A	1130	1126	2.42
35	A	1041	1038	0.76
36	A	1009	1006	0.09
37	A	999	996	0.26
38	A	938	935	0.51
39	A	927	925	1.37
40	A	907	904	1.53
41	A	869	866	0.56
42	A	845	843	0.60
43	A	787	785	0.36
44	A	728	726	2.49
45	A	436	435	0.09
46	A	430	429	0.08
47	A	372	371	0.14
48	A	309	309	0.00
49	A	248	248	0.00
50	A	240	239	0.00
51	A	219	218	0.01
52	A	177	176	0.01
53	A	112	111	0.02
54	A	79	79	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40179.2 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 40058.7 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 BLYP/cc-pVTZ

A	B	C
0.21784	0.05571	0.04799

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.864	-0.208	0.155
H2	3.700	0.400	-0.212
H3	2.924	-0.230	1.252
H4	3.016	-1.235	-0.204
C5	-1.470	1.386	0.197
H6	-0.756	2.158	-0.111
H7	-2.459	1.684	-0.176
H8	-1.515	1.389	1.296
C9	1.510	0.353	-0.317
H10	1.415	1.393	0.025
H11	1.495	0.390	-1.417
C12	0.308	-0.477	0.175
H13	0.300	-0.487	1.278
C14	-1.081	-0.012	-0.331
H15	-1.029	0.046	-1.431
C16	-2.166	-1.049	0.030
H17	-1.925	-2.039	-0.379
H18	-2.263	-1.153	1.120
H19	-3.148	-0.752	-0.363
H20	0.458	-1.523	-0.135

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		1.0974	1.0984	1.0984	4.6180	4.3327	5.6586	4.7982	1.5401	2.1639	2.1690	2.5702	2.8131	3.9795	4.2112	5.1013	5.1548	5.3012	6.0581	2.7569
H2	1.0974		1.7723	1.7726	5.2790	4.7909	6.2911	5.5175	2.1930	2.5030	2.5127	3.5251	3.8170	4.8001	4.8963	6.0473	6.1336	6.3037	6.9455	3.7702
H3	1.0984	1.7723		1.7716	4.7993	4.5936	5.8887	4.7251	2.1914	2.5335	3.0905	2.8400	2.6373	4.3122	4.7855	5.2986	5.4267	5.2698	6.3044	3.1108
H4	1.0984	1.7726	1.7716		5.2110	5.0743	6.2044	5.4462	2.1919	3.0862	2.5350	2.8379	3.1836	4.2774	4.4168	5.1908	5.0093	5.4427	6.1844	2.5751
C5	4.6180	5.2790	4.7993	5.2110		1.0964	1.0978	1.0996	3.1954	2.8898	3.5201	2.5750	2.7941	1.5442	2.1539	2.5376	3.5023	2.8150	2.7747	3.5052
H6	4.3327	4.7909	4.5936	5.0743	1.0964		1.7690	1.7739	2.9040	2.3051	3.1465	2.8560	3.1684	2.2058	2.5057	3.5064	4.3653	3.8405	3.7759	3.8760
H7	5.6586	6.2911	5.8887	6.2044	1.0978	1.7690		1.7728	4.1882	3.8893	4.3418	3.5279	3.7992	2.1909	2.5106	2.7563	3.7665	3.1251	2.5391	4.3351
H8	4.7982	5.5175	4.7251	5.4462	1.0996	1.7739	1.7728		3.5808	3.1931	4.1736	2.8384	2.6095	2.1903	3.0778	2.8226	3.8366	2.6549	3.1624	3.7966
C9	1.5401	2.1930	2.1914	2.1919	3.1954	2.9040	4.1882	3.5808		1.0987	1.1009	1.5419	2.1716	2.6166	2.7894	3.9498	4.1866	4.3089	4.7872	2.1587
H10	2.1639	2.5030	2.5335	3.0862	2.8898	2.3051	3.8893	3.1931	1.0987		1.7587	2.1783	2.5195	2.8861	3.1471	4.3342	4.8059	4.6046	5.0563	3.0730
H11	2.1690	2.5127	3.0905	2.5350	3.5201	3.1465	4.3418	4.1736	1.1009	1.7587		2.1679	3.0765	2.8247	2.5476	4.1921	4.3221	4.7898	4.8964	2.5260
C12	2.5702	3.5251	2.8400	2.8379	2.5750	2.8560	3.5279	2.8384	1.5419	2.1783	2.1679		1.1026	1.5496	2.1544	2.5433	2.7809	2.8206	3.5078	1.1013
H13	2.8131	3.8170	2.6373	3.1836	2.7941	3.1684	3.7992	2.6095	2.1716	2.5195	3.0765	1.1026		2.1728	3.0640	2.8201	3.1786	2.6519	3.8269	1.7592
C14	3.9795	4.8001	4.3122	4.2774	1.5442	2.2058	2.1909	2.1903	2.6166	2.8861	2.8247	1.5496	2.1728		1.1026	1.5437	2.1960	2.1918	2.1954	2.1653
H15	4.2112	4.8963	4.7855	4.4168	2.1539	2.5057	2.5106	3.0778	2.7894	3.1471	2.5476	2.1544	3.0640	1.1026		2.1512	2.5018	3.0772	2.5036	2.5204
C16	5.1013	6.0473	5.2986	5.1908	2.5376	3.5064	2.7563	2.8226	3.9498	4.3342	4.1921	2.5433	2.8201	1.5437	2.1512		1.0978	1.0993	1.0978	2.6717
H17	5.1548	6.1336	5.4267	5.0093	3.5023	4.3653	3.7665	3.8366	4.1866	4.8059	4.3221	2.7809	3.1786	2.1960	2.5018	1.0978		1.7735	1.7744	2.4507
H18	5.3012	6.3037	5.2698	5.4427	2.8150	3.8405	3.1251	2.6549	4.3089	4.6046	4.7898	2.8206	2.6519	2.1918	3.0772	1.0993	1.7735		1.7728	3.0188
H19	6.0581	6.9455	6.3044	6.1844	2.7747	3.7759	2.5391	3.1624	4.7872	5.0563	4.8964	3.5078	3.8269	2.1954	2.5036	1.0978	1.7744	1.7728		3.6938
H20	2.7569	3.7702	3.1108	2.5751	3.5052	3.8760	4.3351	3.7966	2.1587	3.0730	2.5260	1.1013	1.7592	2.1653	2.5204	2.6717	2.4507	3.0188	3.6938

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	109.024	C1	C9	H11	109.296
C1	C9	C12	113.013	H2	C1	H3	107.636
H2	C1	H4	107.661	H2	C1	C9	111.398
H3	C1	H4	107.498	H3	C1	C9	111.211
H4	C1	C9	111.245	C5	C14	C12	112.670
C5	C14	H15	107.766	C5	C14	C16	110.526
H6	C5	H7	107.456	H6	C5	H8	107.762
H6	C5	C14	112.188	H7	C5	H8	107.564
H7	C5	C14	110.915	H8	C5	C14	110.758
C9	C12	H13	109.279	C9	C12	C14	115.640
C9	C12	H20	108.362	H10	C9	H11	106.167
H10	C9	C12	110.021	H11	C9	C12	109.088
C12	C14	H15	107.447	C12	C14	C16	110.612
H13	C12	C14	108.850	H13	C12	H20	105.920
C14	C12	H20	108.351	C14	C16	H17	111.357
C14	C16	H18	110.934	C14	C16	H19	111.307
H15	C14	C16	107.599	H17	C16	H18	107.650
H17	C16	H19	107.834	H18	C16	H19	107.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.287
2	H	0.087
3	H	0.083
4	H	0.082
5	C	-0.276
6	H	0.083
7	H	0.082
8	H	0.074
9	C	-0.131
10	H	0.077
11	H	0.069
12	C	-0.097
13	H	0.059
14	C	0.018
15	H	0.058
16	C	-0.282
17	H	0.080
18	H	0.076
19	H	0.081
20	H	0.064

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.022	0.045	-0.129	0.138
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.585	0.079	0.059
y	0.079	-43.131	0.220
z	0.059	0.220	-42.378

Traceless
	x	y	z
x	-0.831	0.079	0.059
y	0.079	-0.149	0.220
z	0.059	0.220	0.980

Polar
3z²-r²	1.960
x²-y²	-0.455
xy	0.079
xz	0.059
yz	0.220

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	257.846
(<r²>)^1/2	16.058

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

using model chemistry: BLYP/cc-pVTZ

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: BLYP/cc-pVTZ

States and conformations

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