CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-237.004449
Energy at 298.15K	-237.019533
Nuclear repulsion energy	255.132352

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 B1B95/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	2999	39.90
2	A	3125	2991	32.74
3	A	3122	2988	42.80
4	A	3119	2985	58.82
5	A	3115	2981	61.19
6	A	3110	2976	8.16
7	A	3086	2954	25.47
8	A	3057	2926	14.94
9	A	3049	2919	37.00
10	A	3046	2916	30.67
11	A	3043	2912	46.80
12	A	3042	2911	19.36
13	A	3025	2895	20.66
14	A	3017	2887	5.16
15	A	1512	1447	15.79
16	A	1508	1443	2.29
17	A	1504	1439	2.83
18	A	1498	1434	9.68
19	A	1494	1430	1.96
20	A	1493	1429	1.08
21	A	1488	1424	0.69
22	A	1477	1413	0.21
23	A	1416	1355	5.70
24	A	1411	1350	3.13
25	A	1401	1341	2.49
26	A	1398	1338	8.09
27	A	1370	1311	1.78
28	A	1356	1297	0.48
29	A	1330	1273	0.47
30	A	1297	1242	0.48
31	A	1268	1214	1.62
32	A	1204	1152	0.98
33	A	1200	1149	1.45
34	A	1176	1126	1.99
35	A	1099	1051	0.36
36	A	1065	1019	0.26
37	A	1028	984	0.08
38	A	978	936	3.19
39	A	971	929	0.29
40	A	923	884	1.71
41	A	911	872	0.49
42	A	860	823	0.94
43	A	828	793	0.55
44	A	741	709	2.80
45	A	441	422	0.04
46	A	425	407	0.10
47	A	369	354	0.11
48	A	324	310	0.00
49	A	254	243	0.00
50	A	243	233	0.00
51	A	233	223	0.00
52	A	178	170	0.01
53	A	114	109	0.02
54	A	78	75	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41475.5 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 39696.2 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 B1B95/cc-pVTZ

A	B	C
0.22403	0.05776	0.04968

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.813	-0.214	0.147
H2	3.646	0.401	-0.186
H3	2.868	-0.285	1.233
H4	2.959	-1.217	-0.254
C5	-1.428	1.365	0.194
H6	-0.718	2.127	-0.122
H7	-2.414	1.669	-0.155
H8	-1.450	1.361	1.284
C9	1.479	0.361	-0.295
H10	1.381	1.377	0.089
H11	1.460	0.445	-1.384
C12	0.300	-0.482	0.160
H13	0.283	-0.520	1.254
C14	-1.063	-0.014	-0.336
H15	-1.016	0.044	-1.428
C16	-2.137	-1.024	0.036
H17	-1.908	-2.012	-0.362
H18	-2.220	-1.114	1.119
H19	-3.113	-0.726	-0.346
H20	0.458	-1.510	-0.174

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	1.0896	1.0896	4.5252	4.2454	5.5636	4.6842	1.5183	2.1413	2.1470	2.5267	2.7783	3.9113	4.1484	5.0170	5.0770	5.2041	5.9679	2.7074
H2	1.0884		1.7585	1.7589	5.1787	4.6941	6.1914	5.3901	2.1702	2.4820	2.4936	3.4778	3.7731	4.7303	4.8382	5.9606	6.0583	6.1978	6.8541	3.7178
H3	1.0896	1.7585		1.7567	4.7173	4.5294	5.7998	4.6206	2.1635	2.5065	3.0601	2.7893	2.5955	4.2414	4.7194	5.1987	5.3226	5.1558	6.2008	3.0476
H4	1.0896	1.7589	1.7567		5.1099	4.9724	6.0997	5.3336	2.1640	3.0555	2.5074	2.7896	3.1498	4.1996	4.3329	5.1084	4.9330	5.3592	6.0925	2.5202
C5	4.5252	5.1787	4.7173	5.1099		1.0878	1.0890	1.0911	3.1139	2.8104	3.4164	2.5293	2.7576	1.5213	2.1315	2.4971	3.4558	2.7622	2.7390	3.4578
H6	4.2454	4.6941	4.5294	4.9724	1.0878		1.7566	1.7608	2.8245	2.2392	3.0276	2.8148	3.1471	2.1789	2.4763	3.4593	4.3131	3.7815	3.7312	3.8231
H7	5.5636	6.1914	5.7998	6.0997	1.0890	1.7566		1.7593	4.1092	3.8137	4.2442	3.4771	3.7479	2.1650	2.4928	2.7134	3.7208	3.0664	2.5017	4.2838
H8	4.6842	5.3901	4.6206	5.3336	1.0911	1.7608	1.7593		3.4745	3.0726	4.0525	2.7786	2.5575	2.1599	3.0460	2.7783	3.7807	2.5969	3.1269	3.7425
C9	1.5183	2.1702	2.1635	2.1640	3.1139	2.8245	4.1092	3.4745		1.0902	1.0922	1.5192	2.1466	2.5705	2.7589	3.8868	4.1364	4.2262	4.7191	2.1358
H10	2.1413	2.4820	2.5065	3.0555	2.8104	2.2392	3.8137	3.0726	1.0902		1.7449	2.1511	2.4824	2.8440	3.1341	4.2595	4.7437	4.4979	4.9802	3.0426
H11	2.1470	2.4936	3.0601	2.5074	3.4164	3.0276	4.2442	4.0525	1.0922	1.7449		2.1416	3.0452	2.7699	2.5083	4.1362	4.2918	4.7153	4.8324	2.5081
C12	2.5267	3.4778	2.7893	2.7896	2.5293	2.8148	3.4771	2.7786	1.5192	2.1511	2.1416		1.0943	1.5249	2.1288	2.5002	2.7368	2.7697	3.4589	1.0929
H13	2.7783	3.7731	2.5955	3.1498	2.7576	3.1471	3.7479	2.5575	2.1466	2.4824	3.0452	1.0943		2.1442	3.0327	2.7557	3.1037	2.5756	3.7590	1.7459
C14	3.9113	4.7303	4.2414	4.1996	1.5213	2.1789	2.1650	2.1599	2.5705	2.8440	2.7699	1.5249	2.1442		1.0940	1.5206	2.1695	2.1605	2.1696	2.1400
H15	4.1484	4.8382	4.7194	4.3329	2.1315	2.4763	2.4928	3.0460	2.7589	3.1341	2.5083	2.1288	3.0327	1.0940		2.1305	2.4817	3.0461	2.4816	2.4822
C16	5.0170	5.9606	5.1987	5.1084	2.4971	3.4593	2.7134	2.7783	3.8868	4.2595	4.1362	2.5002	2.7557	1.5206	2.1305		1.0891	1.0908	1.0890	2.6482
H17	5.0770	6.0583	5.3226	4.9330	3.4558	4.3131	3.7208	3.7807	4.1364	4.7437	4.2918	2.7368	3.1037	2.1695	2.4817	1.0891		1.7599	1.7622	2.4254
H18	5.2041	6.1978	5.1558	5.3592	2.7622	3.7815	3.0664	2.5969	4.2262	4.4979	4.7153	2.7697	2.5756	2.1605	3.0461	1.0908	1.7599		1.7592	2.9997
H19	5.9679	6.8541	6.2008	6.0925	2.7390	3.7312	2.5017	3.1269	4.7191	4.9802	4.8324	3.4589	3.7590	2.1696	2.4816	1.0890	1.7622	1.7592		3.6594
H20	2.7074	3.7178	3.0476	2.5202	3.4578	3.8231	4.2838	3.7425	2.1358	3.0426	2.5081	1.0929	1.7459	2.1400	2.4822	2.6482	2.4254	2.9997	3.6594

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	109.257	C1	C9	H11	109.581
C1	C9	C12	112.577	H2	C1	H3	107.689
H2	C1	H4	107.720	H2	C1	C9	111.660
H3	C1	H4	107.440	H3	C1	C9	111.055
H4	C1	C9	111.086	C5	C14	C12	112.261
C5	C14	H15	108.062	C5	C14	C16	110.353
H6	C5	H7	107.602	H6	C5	H8	107.822
H6	C5	C14	112.186	H7	C5	H8	107.603
H7	C5	C14	110.986	H8	C5	C14	110.458
C9	C12	H13	109.363	C9	C12	C14	115.213
C9	C12	H20	108.606	H10	C9	H11	106.174
H10	C9	C12	109.955	H11	C9	C12	109.093
C12	C14	H15	107.617	C12	C14	C16	110.357
H13	C12	C14	108.784	H13	C12	H20	105.928
C14	C12	H20	108.543	C14	C16	H17	111.396
C14	C16	H18	110.575	C14	C16	H19	111.406
H15	C14	C16	108.034	H17	C16	H18	107.677
H17	C16	H19	107.999	H18	C16	H19	107.621

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.367
2	H	0.118
3	H	0.112
4	H	0.111
5	C	-0.373
6	H	0.121
7	H	0.117
8	H	0.113
9	C	-0.218
10	H	0.117
11	H	0.112
12	C	-0.201
13	H	0.112
14	C	-0.073
15	H	0.115
16	C	-0.367
17	H	0.114
18	H	0.112
19	H	0.115
20	H	0.110

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

	x	y	z	Total
	0.020	0.042	-0.122	0.131
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.489	0.076	0.067
y	0.076	-42.115	0.216
z	0.067	0.216	-41.355

Traceless
	x	y	z
x	-0.754	0.076	0.067
y	0.076	-0.193	0.216
z	0.067	0.216	0.947

Polar
3z²-r²	1.894
x²-y²	-0.374
xy	0.076
xz	0.067
yz	0.216

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

	x	y	z
x	12.632	0.009	0.010
y	0.009	10.666	-0.054
z	0.010	-0.054	9.734

<r²> (average value of r²) Å²

<r²>	249.482
(<r²>)^1/2	15.795

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

using model chemistry: B1B95/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: B1B95/cc-pVTZ

States and conformations

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