CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-41.098876
Energy at 298.15K	-41.114284
Nuclear repulsion energy	146.376637

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	2939	83.72
2	A	3243	2930	214.30
3	A	3239	2926	150.00
4	A	3238	2925	67.40
5	A	3235	2923	28.93
6	A	3226	2914	3.54
7	A	3214	2903	13.94
8	A	3188	2880	14.21
9	A	3176	2869	4.30
10	A	3174	2867	55.56
11	A	3170	2863	105.07
12	A	3165	2859	40.05
13	A	3157	2852	22.42
14	A	3153	2848	8.60
15	A	1644	1485	11.11
16	A	1640	1482	1.27
17	A	1634	1476	1.71
18	A	1628	1471	6.88
19	A	1628	1470	0.55
20	A	1624	1467	1.50
21	A	1621	1464	0.62
22	A	1614	1458	0.05
23	A	1557	1407	2.72
24	A	1551	1401	2.46
25	A	1545	1396	4.20
26	A	1537	1389	1.14
27	A	1492	1348	2.05
28	A	1475	1333	1.00
29	A	1438	1299	0.92
30	A	1410	1274	3.46
31	A	1375	1243	1.87
32	A	1303	1177	0.06
33	A	1287	1162	2.54
34	A	1255	1133	1.58
35	A	1154	1043	0.14
36	A	1116	1008	0.11
37	A	1095	989	0.04
38	A	1037	937	0.72
39	A	1031	931	0.52
40	A	997	901	0.52
41	A	957	864	0.56
42	A	923	834	0.21
43	A	863	780	0.12
44	A	788	712	1.12
45	A	474	428	0.03
46	A	467	422	0.04
47	A	399	360	0.13
48	A	337	305	0.01
49	A	269	243	0.00
50	A	257	232	0.00
51	A	235	212	0.00
52	A	191	172	0.00
53	A	113	102	0.02
54	A	74	67	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43929.9 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 39686.3 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/CEP-121G*

A	B	C
0.21982	0.05637	0.04844

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.848	-0.218	0.139
H2	3.676	0.406	-0.190
H3	2.909	-0.305	1.222
H4	2.994	-1.211	-0.282
C5	-1.466	1.377	0.190
H6	-0.774	2.148	-0.136
H7	-2.457	1.659	-0.158
H8	-1.484	1.385	1.279
C9	1.498	0.377	-0.294
H10	1.413	1.385	0.105
H11	1.479	0.472	-1.380
C12	0.305	-0.480	0.164
H13	0.290	-0.520	1.255
C14	-1.076	-0.014	-0.343
H15	-1.030	0.044	-1.432
C16	-2.156	-1.048	0.026
H17	-1.920	-2.029	-0.381
H18	-2.247	-1.150	1.106
H19	-3.130	-0.754	-0.361
H20	0.468	-1.504	-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		1.0879	1.0885	1.0884	4.5989	4.3353	5.6350	4.7574	1.5369	2.1513	2.1577	2.5562	2.8073	3.9585	4.1923	5.0734	5.1267	5.2686	6.0227	2.7232
H2	1.0879		1.7573	1.7576	5.2463	4.7797	6.2600	5.4538	2.1805	2.4832	2.4996	3.5034	3.7966	4.7732	4.8810	6.0145	6.1061	6.2595	6.9065	3.7338
H3	1.0885	1.7573		1.7574	4.7989	4.6294	5.8785	4.7071	2.1803	2.5181	3.0690	2.8158	2.6282	4.2911	4.7627	5.2570	5.3722	5.2257	6.2591	3.0569
H4	1.0884	1.7576	1.7574		5.1773	5.0505	6.1617	5.4060	2.1812	3.0639	2.5166	2.8216	3.1859	4.2426	4.3696	5.1616	4.9826	5.4216	6.1415	2.5451
C5	4.5989	5.2463	4.7989	5.1773		1.0863	1.0881	1.0896	3.1652	2.8800	3.4576	2.5658	2.7954	1.5397	2.1438	2.5259	3.4829	2.7984	2.7595	3.4883
H6	4.3353	4.7797	4.6294	5.0505	1.0863		1.7524	1.7581	2.8861	2.3295	3.0720	2.8574	3.1923	2.1936	2.4846	3.4857	4.3387	3.8196	3.7452	3.8581
H7	5.6350	6.2600	5.8785	6.1617	1.0881	1.7524		1.7573	4.1603	3.8888	4.2892	3.5087	3.7806	2.1779	2.5037	2.7300	3.7341	3.0876	2.5141	4.3085
H8	4.7574	5.4538	4.7071	5.4060	1.0896	1.7581	1.7573		3.5194	3.1261	4.0849	2.8147	2.6031	2.1808	3.0585	2.8178	3.8210	2.6523	3.1584	3.7771
C9	1.5369	2.1805	2.1803	2.1812	3.1652	2.8861	4.1603	3.5194		1.0878	1.0902	1.5387	2.1599	2.6043	2.7927	3.9351	4.1810	4.2797	4.7650	2.1478
H10	2.1513	2.4832	2.5181	3.0639	2.8800	2.3295	3.8888	3.1261	1.0878		1.7449	2.1701	2.4929	2.8905	3.1830	4.3200	4.7961	4.5630	5.0433	3.0524
H11	2.1577	2.4996	3.0690	2.5166	3.4576	3.0720	4.2892	4.0849	1.0902	1.7449		2.1606	3.0565	2.8000	2.5460	4.1829	4.3366	4.7635	4.8770	2.5258
C12	2.5562	3.5034	2.8158	2.8216	2.5658	2.8574	3.5087	2.8147	1.5387	2.1701	2.1606		1.0917	1.5434	2.1461	2.5296	2.7656	2.8015	3.4860	1.0905
H13	2.8073	3.7966	2.6282	3.1859	2.7954	3.1923	3.7806	2.6031	2.1599	2.4929	3.0565	1.0917		2.1623	3.0465	2.7878	3.1361	2.6177	3.7896	1.7439
C14	3.9585	4.7732	4.2911	4.2426	1.5397	2.1936	2.1779	2.1808	2.6043	2.8905	2.8000	1.5434	2.1623		1.0915	1.5394	2.1847	2.1816	2.1833	2.1520
H15	4.1923	4.8810	4.7627	4.3696	2.1438	2.4846	2.5037	3.0585	2.7927	3.1830	2.5460	2.1461	3.0465	1.0915		2.1409	2.4889	3.0573	2.4887	2.4947
C16	5.0734	6.0145	5.2570	5.1616	2.5259	3.4857	2.7300	2.8178	3.9351	4.3200	4.1829	2.5296	2.7878	1.5394	2.1409		1.0881	1.0893	1.0882	2.6708
H17	5.1267	6.1061	5.3722	4.9826	3.4829	4.3387	3.7341	3.8210	4.1810	4.7961	4.3366	2.7656	3.1361	2.1847	2.4889	1.0881		1.7582	1.7577	2.4538
H18	5.2686	6.2595	5.2257	5.4216	2.7984	3.8196	3.0876	2.6523	4.2797	4.5630	4.7635	2.8015	2.6177	2.1816	3.0573	1.0893	1.7582		1.7575	3.0222
H19	6.0227	6.9065	6.2591	6.1415	2.7595	3.7452	2.5141	3.1584	4.7650	5.0433	4.8770	3.4860	3.7896	2.1833	2.4887	1.0882	1.7577	1.7575		3.6800
H20	2.7232	3.7338	3.0569	2.5451	3.4883	3.8581	4.3085	3.7771	2.1478	3.0524	2.5258	1.0905	1.7439	2.1520	2.4947	2.6708	2.4538	3.0222	3.6800

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	108.894	C1	C9	H11	109.256
C1	C9	C12	112.431	H2	C1	H3	107.699
H2	C1	H4	107.728	H2	C1	C9	111.201
H3	C1	H4	107.667	H3	C1	C9	111.144
H4	C1	C9	111.229	C5	C14	C12	112.658
C5	C14	H15	107.914	C5	C14	C16	110.244
H6	C5	H7	107.393	H6	C5	H8	107.797
H6	C5	C14	112.152	H7	C5	H8	107.598
H7	C5	C14	110.779	H8	C5	C14	110.925
C9	C12	H13	109.220	C9	C12	C14	115.346
C9	C12	H20	108.345	H10	C9	H11	106.477
H10	C9	C12	110.246	H11	C9	C12	109.356
C12	C14	H15	107.848	C12	C14	C16	110.285
H13	C12	C14	109.078	H13	C12	H20	106.095
C14	C12	H20	108.355	C14	C16	H17	111.343
C14	C16	H18	111.027	C14	C16	H19	111.227
H15	C14	C16	107.710	H17	C16	H18	107.699
H17	C16	H19	107.736	H18	C16	H19	107.634

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.508
2	H	0.170
3	H	0.150
4	H	0.151
5	C	-0.571
6	H	0.173
7	H	0.167
8	H	0.148
9	C	-0.247
10	H	0.147
11	H	0.140
12	C	-0.345
13	H	0.137
14	C	0.059
15	H	0.135
16	C	-0.538
17	H	0.165
18	H	0.149
19	H	0.168
20	H	0.150

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

	x	y	z	Total
	0.022	0.049	-0.130	0.140
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.096	0.104	0.077
y	0.104	-42.552	0.245
z	0.077	0.245	-41.664

Traceless
	x	y	z
x	-0.988	0.104	0.077
y	0.104	-0.172	0.245
z	0.077	0.245	1.160

Polar
3z²-r²	2.320
x²-y²	-0.544
xy	0.104
xz	0.077
yz	0.245

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

	x	y	z
x	11.174	0.018	0.007
y	0.018	9.728	-0.015
z	0.007	-0.015	9.142

<r²> (average value of r²) Å²

<r²>	210.825
(<r²>)^1/2	14.520

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

using model chemistry: HF/CEP-121G*

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/CEP-121G*

States and conformations

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