CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-235.426427
Energy at 298.15K	-235.441918
Nuclear repulsion energy	253.783841

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	2936	66.33
2	A	3219	2924	147.59
3	A	3216	2922	139.45
4	A	3215	2921	59.04
5	A	3212	2918	24.70
6	A	3203	2910	4.92
7	A	3188	2897	13.43
8	A	3164	2874	11.49
9	A	3156	2867	35.01
10	A	3154	2865	36.26
11	A	3150	2862	73.57
12	A	3148	2860	25.58
13	A	3134	2847	19.69
14	A	3129	2842	4.63
15	A	1630	1481	13.21
16	A	1627	1478	1.76
17	A	1621	1473	2.50
18	A	1615	1467	8.07
19	A	1614	1467	0.50
20	A	1611	1464	1.64
21	A	1608	1461	0.67
22	A	1600	1454	0.06
23	A	1545	1404	2.77
24	A	1539	1398	4.64
25	A	1534	1393	5.20
26	A	1527	1387	2.53
27	A	1489	1353	1.76
28	A	1474	1339	0.51
29	A	1437	1306	0.54
30	A	1410	1281	1.91
31	A	1375	1249	1.61
32	A	1302	1183	0.15
33	A	1287	1169	2.87
34	A	1257	1142	1.84
35	A	1156	1050	0.21
36	A	1117	1015	0.07
37	A	1098	998	0.12
38	A	1037	942	0.75
39	A	1031	937	0.93
40	A	999	908	0.88
41	A	959	871	0.57
42	A	927	842	0.44
43	A	865	786	0.25
44	A	795	722	1.60
45	A	478	434	0.03
46	A	472	428	0.09
47	A	403	366	0.09
48	A	341	310	0.00
49	A	273	248	0.00
50	A	262	238	0.00
51	A	239	217	0.00
52	A	193	175	0.00
53	A	116	106	0.01
54	A	76	69	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43728.2 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 39727.1 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 HF/6-311G**

A	B	C
0.22166	0.05684	0.04887

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.837	-0.216	0.144
H2	3.663	0.403	-0.193
H3	2.898	-0.289	1.227
H4	2.983	-1.213	-0.263
C5	-1.456	1.373	0.193
H6	-0.761	2.141	-0.131
H7	-2.443	1.657	-0.160
H8	-1.480	1.381	1.281
C9	1.494	0.368	-0.294
H10	1.408	1.380	0.093
H11	1.474	0.451	-1.379
C12	0.305	-0.477	0.170
H13	0.292	-0.511	1.260
C14	-1.070	-0.013	-0.333
H15	-1.023	0.043	-1.421
C16	-2.146	-1.041	0.032
H17	-1.910	-2.020	-0.375
H18	-2.235	-1.143	1.112
H19	-3.118	-0.746	-0.353
H20	0.464	-1.502	-0.162

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		1.0862	1.0872	1.0870	4.5778	4.3101	5.6110	4.7409	1.5283	2.1428	2.1494	2.5452	2.7947	3.9412	4.1732	5.0517	5.1051	5.2462	5.9988	2.7166
H2	1.0862		1.7552	1.7554	5.2247	4.7541	6.2343	5.4387	2.1719	2.4744	2.4900	3.4904	3.7834	4.7537	4.8579	5.9900	6.0806	6.2358	6.8796	3.7240
H3	1.0872	1.7552		1.7552	4.7738	4.5976	5.8519	4.6858	2.1713	2.5083	3.0601	2.8063	2.6160	4.2727	4.7431	5.2376	5.3558	5.2052	6.2367	3.0540
H4	1.0870	1.7554	1.7552		5.1575	5.0286	6.1396	5.3877	2.1723	3.0549	2.5079	2.8105	3.1709	4.2273	4.3552	5.1399	4.9606	5.3966	6.1192	2.5376
C5	4.5778	5.2247	4.7738	5.1575		1.0848	1.0865	1.0883	3.1542	2.8658	3.4510	2.5542	2.7824	1.5321	2.1353	2.5151	3.4701	2.7890	2.7471	3.4750
H6	4.3101	4.7541	4.5976	5.0286	1.0848		1.7504	1.7565	2.8732	2.3097	3.0683	2.8424	3.1738	2.1855	2.4763	3.4732	4.3235	3.8072	3.7325	3.8432
H7	5.6110	6.2343	5.8519	6.1396	1.0865	1.7504		1.7557	4.1452	3.8697	4.2769	3.4955	3.7681	2.1696	2.4922	2.7210	3.7220	3.0822	2.5029	4.2932
H8	4.7409	5.4387	4.6858	5.3877	1.0883	1.7565	1.7557		3.5139	3.1224	4.0827	2.8056	2.5918	2.1720	3.0493	2.8048	3.8072	2.6396	3.1426	3.7643
C9	1.5283	2.1719	2.1713	2.1723	3.1542	2.8732	4.1452	3.5139		1.0865	1.0890	1.5303	2.1520	2.5926	2.7771	3.9164	4.1595	4.2620	4.7447	2.1392
H10	2.1428	2.4744	2.5083	3.0549	2.8658	2.3097	3.8697	3.1224	1.0865		1.7423	2.1609	2.4865	2.8747	3.1604	4.3002	4.7741	4.5469	5.0199	3.0434
H11	2.1494	2.4900	3.0601	2.5079	3.4510	3.0683	4.2769	4.0827	1.0890	1.7423		2.1508	3.0475	2.7899	2.5308	4.1618	4.3094	4.7438	4.8550	2.5129
C12	2.5452	3.4904	2.8063	2.8105	2.5542	2.8424	3.4955	2.8056	1.5303	2.1609	2.1508		1.0907	1.5360	2.1368	2.5188	2.7547	2.7901	3.4732	1.0892
H13	2.7947	3.7834	2.6160	3.1709	2.7824	3.1738	3.7681	2.5918	2.1520	2.4865	3.0475	1.0907		2.1541	3.0370	2.7802	3.1305	2.6090	3.7792	1.7419
C14	3.9412	4.7537	4.2727	4.2273	1.5321	2.1855	2.1696	2.1720	2.5926	2.8747	2.7899	1.5360	2.1541		1.0903	1.5315	2.1761	2.1727	2.1748	2.1441
H15	4.1732	4.8579	4.7431	4.3552	2.1353	2.4763	2.4922	3.0493	2.7771	3.1604	2.5308	2.1368	3.0370	1.0903		2.1324	2.4782	3.0481	2.4800	2.4866
C16	5.0517	5.9900	5.2376	5.1399	2.5151	3.4732	2.7210	2.8048	3.9164	4.3002	4.1618	2.5188	2.7802	1.5315	2.1324		1.0865	1.0881	1.0865	2.6570
H17	5.1051	6.0806	5.3558	4.9606	3.4701	4.3235	3.7220	3.8072	4.1595	4.7741	4.3094	2.7547	3.1305	2.1761	2.4782	1.0865		1.7565	1.7559	2.4393
H18	5.2462	6.2358	5.2052	5.3966	2.7890	3.8072	3.0822	2.6396	4.2620	4.5469	4.7438	2.7901	2.6090	2.1727	3.0481	1.0881	1.7565		1.7558	3.0061
H19	5.9988	6.8796	6.2367	6.1192	2.7471	3.7325	2.5029	3.1426	4.7447	5.0199	4.8550	3.4732	3.7792	2.1748	2.4800	1.0865	1.7559	1.7558		3.6655
H20	2.7166	3.7240	3.0540	2.5376	3.4750	3.8432	4.2932	3.7643	2.1392	3.0434	2.5129	1.0892	1.7419	2.1441	2.4866	2.6570	2.4393	3.0061	3.6655

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	108.891	C1	C9	H11	109.264
C1	C9	C12	112.642	H2	C1	H3	107.720
H2	C1	H4	107.755	H2	C1	C9	111.221
H3	C1	H4	107.667	H3	C1	C9	111.110
H4	C1	C9	111.197	C5	C14	C12	112.710
C5	C14	H15	107.834	C5	C14	C16	110.362
H6	C5	H7	107.440	H6	C5	H8	107.860
H6	C5	C14	112.131	H7	C5	H8	107.656
H7	C5	C14	110.742	H8	C5	C14	110.825
C9	C12	H13	109.235	C9	C12	C14	115.458
C9	C12	H20	108.326	H10	C9	H11	106.424
H10	C9	C12	110.180	H11	C9	C12	109.245
C12	C14	H15	107.693	C12	C14	C16	110.392
H13	C12	C14	109.007	H13	C12	H20	106.084
C14	C12	H20	108.321	C14	C16	H17	111.307
C14	C16	H18	110.936	C14	C16	H19	111.197
H15	C14	C16	107.651	H17	C16	H18	107.745
H17	C16	H19	107.809	H18	C16	H19	107.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.231
2	H	0.090
3	H	0.084
4	H	0.085
5	C	-0.212
6	H	0.093
7	H	0.090
8	H	0.083
9	C	-0.190
10	H	0.092
11	H	0.085
12	C	-0.164
13	H	0.086
14	C	-0.219
15	H	0.091
16	C	-0.213
17	H	0.089
18	H	0.084
19	H	0.089
20	H	0.088

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

	x	y	z	Total
	0.021	0.043	-0.110	0.120
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.054	0.087	0.062
y	0.087	-42.570	0.215
z	0.062	0.215	-41.831

Traceless
	x	y	z
x	-0.854	0.087	0.062
y	0.087	-0.127	0.215
z	0.062	0.215	0.981

Polar
3z²-r²	1.962
x²-y²	-0.485
xy	0.087
xz	0.062
yz	0.215

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

	x	y	z
x	11.228	0.015	0.012
y	0.015	9.664	-0.031
z	0.012	-0.031	8.978

<r²> (average value of r²) Å²

<r²>	253.151
(<r²>)^1/2	15.911

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

using model chemistry: HF/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: HF/6-311G**

States and conformations

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