CCCBDB calculation results Page

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

Energy calculated at G3B3

	hartrees
Energy at 0K	-236.813608
Energy at 298.15K	-236.804135
Nuclear repulsion energy

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	2994	46.01
2	A	3110	2987	39.97
3	A	3108	2985	54.01
4	A	3106	2983	80.58
5	A	3103	2980	52.65
6	A	3097	2974	5.39
7	A	3069	2947	34.89
8	A	3042	2921	16.80
9	A	3041	2920	26.17
10	A	3040	2919	35.51
11	A	3035	2915	33.83
12	A	3028	2908	34.33
13	A	3009	2890	23.15
14	A	3001	2882	6.76
15	A	1543	1482	9.57
16	A	1539	1478	2.64
17	A	1536	1475	2.18
18	A	1531	1470	7.67
19	A	1527	1466	0.91
20	A	1524	1463	1.30
21	A	1520	1460	0.43
22	A	1510	1450	0.10
23	A	1449	1391	3.09
24	A	1442	1385	1.48
25	A	1429	1372	4.48
26	A	1420	1364	1.90
27	A	1389	1334	3.45
28	A	1376	1322	0.97
29	A	1346	1293	0.45
30	A	1319	1266	3.18
31	A	1287	1236	2.55
32	A	1218	1169	0.28
33	A	1206	1158	3.24
34	A	1178	1131	2.18
35	A	1090	1047	0.52
36	A	1057	1015	0.25
37	A	1037	996	0.26
38	A	978	939	1.15
39	A	971	932	1.59
40	A	939	902	1.68
41	A	907	871	0.55
42	A	874	839	0.97
43	A	821	789	0.47
44	A	752	722	2.59
45	A	448	430	0.03
46	A	442	425	0.20
47	A	380	365	0.13
48	A	321	308	0.01
49	A	259	249	0.00
50	A	250	240	0.00
51	A	230	221	0.01
52	A	181	174	0.02
53	A	115	111	0.01
54	A	81	78	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41663.3 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 40009.3 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 B3LYP/6-31G*

A	B	C
0.21972	0.05641	0.04854

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.846	-0.212	0.150
H2	3.682	0.406	-0.197
H3	2.905	-0.267	1.245
H4	2.998	-1.227	-0.238
C5	-1.452	1.380	0.195
H6	-0.739	2.149	-0.120
H7	-2.443	1.681	-0.165
H8	-1.484	1.384	1.293
C9	1.499	0.360	-0.304
H10	1.402	1.388	0.067
H11	1.483	0.428	-1.401
C12	0.305	-0.483	0.167
H13	0.294	-0.515	1.267
C14	-1.075	-0.013	-0.334
H15	-1.028	0.045	-1.433
C16	-2.159	-1.038	0.034
H17	-1.926	-2.030	-0.373
H18	-2.250	-1.138	1.123
H19	-3.140	-0.738	-0.354
H20	0.460	-1.521	-0.163

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		1.0961	1.0971	1.0971	4.5835	4.3009	5.6262	4.7541	1.5326	2.1572	2.1626	2.5554	2.8021	3.9561	4.1930	5.0739	5.1330	5.2700	6.0300	2.7392
H2	1.0961		1.7705	1.7708	5.2397	4.7520	6.2556	5.4644	2.1861	2.4961	2.5073	3.5105	3.8038	4.7773	4.8824	6.0208	6.1162	6.2699	6.9184	3.7539
H3	1.0971	1.7705		1.7691	4.7742	4.5796	5.8633	4.6891	2.1834	2.5265	3.0832	2.8227	2.6227	4.2893	4.7680	5.2633	5.3906	5.2294	6.2702	3.0873
H4	1.0971	1.7708	1.7691		5.1753	5.0370	6.1695	5.4081	2.1840	3.0788	2.5274	2.8229	3.1757	4.2514	4.3879	5.1675	4.9907	5.4224	6.1582	2.5558
C5	4.5835	5.2397	4.7742	5.1753		1.0952	1.0966	1.0983	3.1615	2.8569	3.4735	2.5607	2.7906	1.5367	2.1474	2.5241	3.4886	2.7996	2.7632	3.4927
H6	4.3009	4.7520	4.5796	5.0370	1.0952		1.7674	1.7716	2.8705	2.2796	3.0879	2.8456	3.1761	2.1981	2.4962	3.4921	4.3510	3.8254	3.7619	3.8608
H7	5.6262	6.2556	5.8633	6.1695	1.0966	1.7674		1.7705	4.1592	3.8629	4.3016	3.5134	3.7902	2.1836	2.5068	2.7412	3.7524	3.1059	2.5247	4.3221
H8	4.7541	5.4644	4.6891	5.4081	1.0983	1.7716	1.7705		3.5347	3.1356	4.1197	2.8203	2.6013	2.1829	3.0709	2.8118	3.8236	2.6411	3.1554	3.7866
C9	1.5326	2.1861	2.1834	2.1840	3.1615	2.8705	4.1592	3.5347		1.0977	1.0997	1.5349	2.1644	2.6010	2.7853	3.9300	4.1763	4.2816	4.7668	2.1529
H10	2.1572	2.4961	2.5265	3.0788	2.8569	2.2796	3.8629	3.1356	1.0977		1.7565	2.1714	2.5081	2.8744	3.1560	4.3091	4.7907	4.5646	5.0326	3.0666
H11	2.1626	2.5073	3.0832	2.5274	3.4735	3.0879	4.3016	4.1197	1.0997	1.7565		2.1620	3.0697	2.8064	2.5397	4.1794	4.3261	4.7704	4.8806	2.5250
C12	2.5554	3.5105	2.8227	2.8229	2.5607	2.8456	3.5134	2.8203	1.5349	2.1714	2.1620		1.1014	1.5417	2.1481	2.5292	2.7677	2.8059	3.4933	1.1002
H13	2.8021	3.8038	2.6227	3.1757	2.7906	3.1761	3.7902	2.6013	2.1644	2.5081	3.0697	1.1014		2.1660	3.0583	2.7951	3.1483	2.6232	3.8040	1.7569
C14	3.9561	4.7773	4.2893	4.2514	1.5367	2.1981	2.1836	2.1829	2.6010	2.8744	2.8064	1.5417	2.1660		1.1015	1.5362	2.1890	2.1839	2.1881	2.1589
H15	4.1930	4.8824	4.7680	4.3879	2.1474	2.4962	2.5068	3.0709	2.7853	3.1560	2.5397	2.1481	3.0583	1.1015		2.1454	2.4970	3.0704	2.4972	2.5059
C16	5.0739	6.0208	5.2633	5.1675	2.5241	3.4921	2.7412	2.8118	3.9300	4.3091	4.1794	2.5292	2.7951	1.5362	2.1454		1.0967	1.0980	1.0966	2.6706
H17	5.1330	6.1162	5.3906	4.9907	3.4886	4.3510	3.7524	3.8236	4.1763	4.7907	4.3261	2.7677	3.1483	2.1890	2.4970	1.0967		1.7712	1.7726	2.4487
H18	5.2700	6.2699	5.2294	5.4224	2.7996	3.8254	3.1059	2.6411	4.2816	4.5646	4.7704	2.8059	2.6232	2.1839	3.0704	1.0980	1.7712		1.7706	3.0244
H19	6.0300	6.9184	6.2702	6.1582	2.7632	3.7619	2.5247	3.1554	4.7668	5.0326	4.8806	3.4933	3.8040	2.1881	2.4972	1.0966	1.7726	1.7706		3.6891
H20	2.7392	3.7539	3.0873	2.5558	3.4927	3.8608	4.3221	3.7866	2.1529	3.0666	2.5250	1.1002	1.7569	2.1589	2.5059	2.6706	2.4487	3.0244	3.6891

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	109.077	C1	C9	H11	109.383
C1	C9	C12	112.823	H2	C1	H3	107.660
H2	C1	H4	107.687	H2	C1	C9	111.446
H3	C1	H4	107.462	H3	C1	C9	111.176
H4	C1	C9	111.218	C5	C14	C12	112.575
C5	C14	H15	107.835	C5	C14	C16	110.450
H6	C5	H7	107.482	H6	C5	H8	107.729
H6	C5	C14	112.176	H7	C5	H8	107.542
H7	C5	C14	110.938	H8	C5	C14	110.775
C9	C12	H13	109.271	C9	C12	C14	115.429
C9	C12	H20	108.447	H10	C9	H11	106.136
H10	C9	C12	110.027	H11	C9	C12	109.174
C12	C14	H15	107.553	C12	C14	C16	110.517
H13	C12	C14	108.930	H13	C12	H20	105.885
C14	C12	H20	108.454	C14	C16	H17	111.397
C14	C16	H18	110.909	C14	C16	H19	111.332
H15	C14	C16	107.711	H17	C16	H18	107.616
H17	C16	H19	107.843	H18	C16	H19	107.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.442	-0.217	-0.297
2	H	0.141	0.046	0.066
3	H	0.141	0.047	0.069
4	H	0.141	0.051	0.072
5	C	-0.445	-0.285	-0.375
6	H	0.144	0.048	0.071
7	H	0.139	0.062	0.089
8	H	0.137	0.066	0.094
9	C	-0.253	0.161	0.178
10	H	0.135	-0.017	-0.010
11	H	0.129	-0.031	-0.025
12	C	-0.239	-0.143	-0.208
13	H	0.122	0.025	0.050
14	C	-0.065	0.325	0.333
15	H	0.119	-0.049	-0.026
16	C	-0.442	-0.292	-0.404
17	H	0.139	0.056	0.086
18	H	0.138	0.059	0.093
19	H	0.138	0.066	0.097
20	H	0.123	0.023	0.045

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

	x	y	z	Total
	0.016	0.033	-0.079	0.087
CHELPG	0.004	0.025	-0.051	0.057
AIM
ESP	-0.001	0.023	-0.050	0.055

Electric Quadrupole moment
Quadrupole components in D Å

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>	254.428
(<r²>)^1/2	15.951

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

using model chemistry: G3B3

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: G3B3

States and conformations

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