CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-237.011708
Energy at 298.15K	-237.026650
HF Energy	-237.011708
Nuclear repulsion energy	253.069779

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3045	3006	44.81
2	A	3035	2995	61.44
3	A	3034	2995	36.52
4	A	3030	2991	105.84
5	A	3028	2988	44.30
6	A	3022	2983	6.91
7	A	2995	2956	29.63
8	A	2969	2930	13.24
9	A	2965	2927	23.73
10	A	2964	2925	60.74
11	A	2959	2920	42.97
12	A	2954	2916	40.42
13	A	2936	2898	20.84
14	A	2927	2889	5.56
15	A	1484	1465	13.99
16	A	1480	1461	2.37
17	A	1476	1457	2.97
18	A	1472	1453	9.59
19	A	1467	1448	1.30
20	A	1465	1446	1.07
21	A	1461	1442	0.34
22	A	1450	1431	0.15
23	A	1390	1372	3.61
24	A	1384	1366	1.71
25	A	1367	1349	5.06
26	A	1360	1343	2.28
27	A	1338	1321	3.06
28	A	1327	1310	1.18
29	A	1305	1288	0.65
30	A	1278	1261	1.33
31	A	1246	1230	1.88
32	A	1176	1161	0.10
33	A	1168	1152	3.04
34	A	1141	1127	2.21
35	A	1058	1044	0.41
36	A	1025	1012	0.13
37	A	1007	994	0.13
38	A	950	937	1.38
39	A	942	930	1.14
40	A	911	899	1.33
41	A	882	870	0.54
42	A	849	838	0.64
43	A	800	790	0.38
44	A	731	721	2.33
45	A	442	436	0.02
46	A	435	430	0.13
47	A	377	372	0.13
48	A	316	312	0.01
49	A	250	247	0.00
50	A	241	238	0.00
51	A	222	219	0.01
52	A	176	174	0.00
53	A	108	106	0.02
54	A	69	68	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40444.2 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 39918.4 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 B97D3/6-311+G(3df,2p)

A	B	C
0.22042	0.05676	0.04881

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.838	-0.216	0.147
H2	3.675	0.405	-0.188
H3	2.893	-0.289	1.240
H4	2.987	-1.224	-0.258
C5	-1.441	1.378	0.194
H6	-0.731	2.144	-0.131
H7	-2.436	1.679	-0.151
H8	-1.455	1.378	1.292
C9	1.492	0.364	-0.297
H10	1.394	1.385	0.090
H11	1.471	0.448	-1.393
C12	0.303	-0.485	0.163
H13	0.287	-0.523	1.263
C14	-1.073	-0.014	-0.337
H15	-1.025	0.044	-1.436
C16	-2.157	-1.034	0.035
H17	-1.924	-2.027	-0.365
H18	-2.243	-1.125	1.125
H19	-3.137	-0.734	-0.352
H20	0.461	-1.520	-0.172

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		1.0953	1.0964	1.0964	4.5665	4.2883	5.6122	4.7207	1.5313	2.1570	2.1635	2.5493	2.8016	3.9462	4.1829	5.0627	5.1210	5.2540	6.0182	2.7301
H2	1.0953		1.7700	1.7703	5.2218	4.7376	6.2427	5.4276	2.1861	2.4981	2.5122	3.5054	3.8013	4.7691	4.8764	6.0113	6.1078	6.2528	6.9087	3.7470
H3	1.0964	1.7700		1.7679	4.7599	4.5761	5.8489	4.6576	2.1797	2.5245	3.0815	2.8118	2.6171	4.2772	4.7562	5.2449	5.3670	5.2055	6.2526	3.0700
H4	1.0964	1.7703	1.7679		5.1553	5.0184	6.1518	5.3762	2.1808	3.0765	2.5258	2.8151	3.1774	4.2369	4.3689	5.1555	4.9776	5.4109	6.1439	2.5445
C5	4.5665	5.2218	4.7599	5.1553		1.0940	1.0956	1.0976	3.1421	2.8370	3.4442	2.5521	2.7817	1.5346	2.1471	2.5205	3.4841	2.7880	2.7629	3.4856
H6	4.2883	4.7376	4.5761	5.0184	1.0940		1.7670	1.7710	2.8534	2.2678	3.0526	2.8409	3.1770	2.1947	2.4898	3.4869	4.3447	3.8146	3.7573	3.8537
H7	5.6122	6.2427	5.8489	6.1518	1.0956	1.7670		1.7704	4.1452	3.8490	4.2804	3.5051	3.7763	2.1814	2.5131	2.7334	3.7473	3.0865	2.5205	4.3160
H8	4.7207	5.4276	4.6576	5.3762	1.0976	1.7710	1.7704		3.4988	3.0925	4.0786	2.7996	2.5784	2.1768	3.0669	2.8087	3.8157	2.6293	3.1608	3.7704
C9	1.5313	2.1861	2.1797	2.1808	3.1421	2.8534	4.1452	3.4988		1.0967	1.0990	1.5319	2.1618	2.5932	2.7813	3.9217	4.1707	4.2655	4.7578	2.1514
H10	2.1570	2.4981	2.5245	3.0765	2.8370	2.2678	3.8490	3.0925	1.0967		1.7558	2.1666	2.4985	2.8683	3.1591	4.2970	4.7816	4.5391	5.0215	3.0628
H11	2.1635	2.5122	3.0815	2.5258	3.4442	3.0526	4.2804	4.0786	1.0990	1.7558		2.1576	3.0656	2.7927	2.5289	4.1708	4.3257	4.7550	4.8695	2.5264
C12	2.5493	3.5054	2.8118	2.8151	2.5521	2.8409	3.5051	2.7996	1.5319	2.1666	2.1576		1.1007	1.5382	2.1448	2.5237	2.7601	2.7964	3.4873	1.0993
H13	2.8016	3.8013	2.6171	3.1774	2.7817	3.1770	3.7763	2.5784	2.1618	2.4985	3.0656	1.1007		2.1607	3.0537	2.7821	3.1309	2.6045	3.7914	1.7567
C14	3.9462	4.7691	4.2772	4.2369	1.5346	2.1947	2.1814	2.1768	2.5932	2.8683	2.7927	1.5382	2.1607		1.1010	1.5341	2.1859	2.1778	2.1859	2.1562
H15	4.1829	4.8764	4.7562	4.3689	2.1471	2.4898	2.5131	3.0669	2.7813	3.1591	2.5289	2.1448	3.0537	1.1010		2.1461	2.4988	3.0673	2.4978	2.5000
C16	5.0627	6.0113	5.2449	5.1555	2.5205	3.4869	2.7334	2.8087	3.9217	4.2970	4.1708	2.5237	2.7821	1.5341	2.1461		1.0958	1.0972	1.0957	2.6708
H17	5.1210	6.1078	5.3670	4.9776	3.4841	4.3447	3.7473	3.8157	4.1707	4.7816	4.3257	2.7601	3.1309	2.1859	2.4988	1.0958		1.7708	1.7728	2.4464
H18	5.2540	6.2528	5.2055	5.4109	2.7880	3.8146	3.0865	2.6293	4.2655	4.5391	4.7550	2.7964	2.6045	2.1778	3.0673	1.0972	1.7708		1.7702	3.0256
H19	6.0182	6.9087	6.2526	6.1439	2.7629	3.7573	2.5205	3.1608	4.7578	5.0215	4.8695	3.4873	3.7914	2.1859	2.4978	1.0957	1.7728	1.7702		3.6873
H20	2.7301	3.7470	3.0700	2.5445	3.4856	3.8537	4.3160	3.7704	2.1514	3.0628	2.5264	1.0993	1.7567	2.1562	2.5000	2.6708	2.4464	3.0256	3.6873

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	109.214	C1	C9	H11	109.563
C1	C9	C12	112.649	H2	C1	H3	107.728
H2	C1	H4	107.750	H2	C1	C9	111.519
H3	C1	H4	107.472	H3	C1	C9	111.066
H4	C1	C9	111.122	C5	C14	C12	112.265
C5	C14	H15	107.979	C5	C14	C16	110.451
H6	C5	H7	107.613	H6	C5	H8	107.810
H6	C5	C14	112.105	H7	C5	H8	107.664
H7	C5	C14	110.926	H8	C5	C14	110.544
C9	C12	H13	109.287	C9	C12	C14	115.170
C9	C12	H20	108.615	H10	C9	H11	106.208
H10	C9	C12	109.922	H11	C9	C12	109.080
C12	C14	H15	107.589	C12	C14	C16	110.435
H13	C12	C14	108.822	H13	C12	H20	106.020
C14	C12	H20	108.535	C14	C16	H17	111.344
C14	C16	H18	110.682	C14	C16	H19	111.319
H15	C14	C16	107.954	H17	C16	H18	107.701
H17	C16	H19	107.979	H18	C16	H19	107.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.551
2	H	0.114
3	H	0.123
4	H	0.124
5	C	-0.393
6	H	0.120
7	H	0.114
8	H	0.124
9	C	-0.022
10	H	0.115
11	H	0.111
12	C	-0.318
13	H	0.130
14	C	0.047
15	H	0.097
16	C	-0.402
17	H	0.116
18	H	0.125
19	H	0.116
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
	0.021	0.052	-0.134	0.145
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.165	0.089	0.070
y	0.089	-42.682	0.211
z	0.070	0.211	-41.850

Traceless
	x	y	z
x	-0.898	0.089	0.070
y	0.089	-0.174	0.211
z	0.070	0.211	1.073

Polar
3z²-r²	2.146
x²-y²	-0.483
xy	0.089
xz	0.070
yz	0.211

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

	x	y	z
x	13.664	0.003	0.017
y	0.003	11.486	-0.087
z	0.017	-0.087	10.353

<r²> (average value of r²) Å²

<r²>	253.731
(<r²>)^1/2	15.929

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

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