CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-237.075897
Energy at 298.15K	-237.091071
HF Energy	-237.075897
Nuclear repulsion energy	253.861746

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	2989	43.09
2	A	3120	2984	44.16
3	A	3119	2983	37.80
4	A	3112	2977	121.43
5	A	3112	2976	16.57
6	A	3105	2970	12.42
7	A	3082	2948	24.20
8	A	3055	2922	13.13
9	A	3040	2907	13.35
10	A	3039	2907	45.74
11	A	3039	2906	52.35
12	A	3034	2902	32.62
13	A	3023	2892	16.86
14	A	3015	2884	11.52
15	A	1519	1453	8.28
16	A	1514	1448	11.40
17	A	1509	1443	1.96
18	A	1506	1441	14.13
19	A	1505	1440	1.80
20	A	1497	1432	3.25
21	A	1491	1426	0.52
22	A	1482	1417	0.16
23	A	1425	1363	3.61
24	A	1421	1359	6.64
25	A	1415	1353	5.73
26	A	1406	1345	9.30
27	A	1377	1317	1.50
28	A	1361	1302	0.41
29	A	1338	1279	0.51
30	A	1311	1254	0.15
31	A	1275	1220	1.39
32	A	1208	1156	0.81
33	A	1203	1150	2.11
34	A	1179	1127	2.22
35	A	1100	1052	0.44
36	A	1066	1020	0.35
37	A	1036	991	0.19
38	A	981	938	3.09
39	A	971	929	0.74
40	A	935	895	2.02
41	A	915	875	0.61
42	A	873	835	1.09
43	A	830	794	0.55
44	A	758	725	2.73
45	A	454	435	0.03
46	A	446	426	0.16
47	A	385	369	0.11
48	A	324	310	0.01
49	A	271	259	0.00
50	A	249	238	0.00
51	A	217	207	0.01
52	A	182	174	0.01
53	A	110	105	0.01
54	A	93	89	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41576.5 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 39768.0 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 wB97X-D/6-311G**

A	B	C
0.22183	0.05728	0.04915

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.822	-0.219	0.145
H2	3.653	0.416	-0.172
H3	2.876	-0.323	1.233
H4	2.974	-1.212	-0.291
C5	-1.414	1.376	0.193
H6	-0.693	2.129	-0.133
H7	-2.402	1.691	-0.154
H8	-1.429	1.374	1.289
C9	1.480	0.366	-0.284
H10	1.378	1.373	0.131
H11	1.460	0.478	-1.375
C12	0.299	-0.499	0.151
H13	0.282	-0.562	1.248
C14	-1.069	-0.015	-0.340
H15	-1.028	0.043	-1.436
C16	-2.156	-1.018	0.042
H17	-1.943	-2.010	-0.366
H18	-2.230	-1.113	1.131
H19	-3.134	-0.702	-0.332
H20	0.460	-1.522	-0.211

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		1.0929	1.0943	1.0943	4.5264	4.2362	5.5702	4.6818	1.5256	2.1503	2.1567	2.5379	2.7906	3.9259	4.1704	5.0430	5.1162	5.2243	5.9948	2.7209
H2	1.0929		1.7675	1.7675	5.1697	4.6713	6.1875	5.3738	2.1763	2.4871	2.5020	3.4909	3.7865	4.7441	4.8632	5.9875	6.1026	6.2164	6.8807	3.7354
H3	1.0943	1.7675		1.7663	4.7293	4.5400	5.8165	4.6276	2.1736	2.5172	3.0737	2.7995	2.6049	4.2574	4.7431	5.2173	5.3500	5.1672	6.2217	3.0589
H4	1.0943	1.7675	1.7663		5.1171	4.9633	6.1113	5.3454	2.1730	3.0678	2.5149	2.8034	3.1689	4.2167	4.3483	5.1453	4.9828	5.3961	6.1302	2.5350
C5	4.5264	5.1697	4.7293	5.1171		1.0926	1.0937	1.0959	3.1020	2.7921	3.3948	2.5396	2.7822	1.5287	2.1399	2.5108	3.4723	2.7818	2.7482	3.4742
H6	4.2362	4.6713	4.5400	4.9633	1.0926		1.7646	1.7696	2.8024	2.2197	2.9842	2.8231	3.1773	2.1867	2.4829	3.4754	4.3305	3.8040	3.7441	3.8295
H7	5.5702	6.1875	5.8165	6.1113	1.0937	1.7646		1.7689	4.1039	3.8035	4.2281	3.4905	3.7738	2.1730	2.4992	2.7272	3.7354	3.0892	2.5090	4.3029
H8	4.6818	5.3738	4.6276	5.3454	1.0959	1.7696	1.7689		3.4576	3.0359	4.0308	2.7911	2.5838	2.1710	3.0593	2.7942	3.8025	2.6178	3.1379	3.7691
C9	1.5256	2.1763	2.1736	2.1730	3.1020	2.8024	4.1039	3.4576		1.0949	1.0967	1.5266	2.1553	2.5775	2.7789	3.9046	4.1680	4.2374	4.7367	2.1471
H10	2.1503	2.4871	2.5172	3.0678	2.7921	2.2197	3.8035	3.0359	1.0949		1.7546	2.1604	2.4885	2.8520	3.1648	4.2681	4.7671	4.4940	4.9881	3.0567
H11	2.1567	2.5020	3.0737	2.5149	3.3948	2.9842	4.2281	4.0308	1.0967	1.7546		2.1518	3.0580	2.7765	2.5269	4.1626	4.3352	4.7361	4.8571	2.5211
C12	2.5379	3.4909	2.7995	2.8034	2.5396	2.8231	3.4905	2.7911	1.5266	2.1604	2.1518		1.0990	1.5319	2.1390	2.5125	2.7536	2.7814	3.4736	1.0974
H13	2.7906	3.7865	2.6049	3.1689	2.7822	3.1773	3.7738	2.5838	2.1553	2.4885	3.0580	1.0990		2.1550	3.0474	2.7579	3.1071	2.5740	3.7662	1.7560
C14	3.9259	4.7441	4.2574	4.2167	1.5287	2.1867	2.1730	2.1710	2.5775	2.8520	2.7765	1.5319	2.1550		1.0983	1.5284	2.1788	2.1724	2.1772	2.1503
H15	4.1704	4.8632	4.7431	4.3483	2.1399	2.4829	2.4992	3.0593	2.7789	3.1648	2.5269	2.1390	3.0474	1.0983		2.1411	2.4896	3.0613	2.4922	2.4827
C16	5.0430	5.9875	5.2173	5.1453	2.5108	3.4754	2.7272	2.7942	3.9046	4.2681	4.1626	2.5125	2.7579	1.5284	2.1411		1.0938	1.0956	1.0937	2.6763
H17	5.1162	6.1026	5.3500	4.9828	3.4723	4.3305	3.7354	3.8025	4.1680	4.7671	4.3352	2.7536	3.1071	2.1788	2.4896	1.0938		1.7690	1.7694	2.4571
H18	5.2243	6.2164	5.1672	5.3961	2.7818	3.8040	3.0892	2.6178	4.2374	4.4940	4.7361	2.7814	2.5740	2.1724	3.0613	1.0956	1.7690		1.7683	3.0339
H19	5.9948	6.8807	6.2217	6.1302	2.7482	3.7441	2.5090	3.1379	4.7367	4.9881	4.8571	3.4736	3.7662	2.1772	2.4922	1.0937	1.7694	1.7683		3.6885
H20	2.7209	3.7354	3.0589	2.5350	3.4742	3.8295	4.3029	3.7691	2.1471	3.0567	2.5211	1.0974	1.7560	2.1503	2.4827	2.6763	2.4571	3.0339	3.6885

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	109.177	C1	C9	H11	109.580
C1	C9	C12	112.506	H2	C1	H3	107.824
H2	C1	H4	107.817	H2	C1	C9	111.358
H3	C1	H4	107.614	H3	C1	C9	111.057
H4	C1	C9	111.006	C5	C14	C12	112.152
C5	C14	H15	107.968	C5	C14	C16	110.430
H6	C5	H7	107.627	H6	C5	H8	107.922
H6	C5	C14	111.987	H7	C5	H8	107.775
H7	C5	C14	110.825	H8	C5	C14	110.540
C9	C12	H13	109.256	C9	C12	C14	114.861
C9	C12	H20	108.716	H10	C9	H11	106.371
H10	C9	C12	109.897	H11	C9	C12	109.123
C12	C14	H15	107.684	C12	C14	C16	110.374
H13	C12	C14	108.884	H13	C12	H20	106.158
C14	C12	H20	108.610	C14	C16	H17	111.307
C14	C16	H18	110.683	C14	C16	H19	111.181
H15	C14	C16	108.078	H17	C16	H18	107.803
H17	C16	H19	107.977	H18	C16	H19	107.738

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.316
2	H	0.117
3	H	0.112
4	H	0.112
5	C	-0.300
6	H	0.119
7	H	0.116
8	H	0.110
9	C	-0.249
10	H	0.120
11	H	0.114
12	C	-0.209
13	H	0.110
14	C	-0.232
15	H	0.120
16	C	-0.294
17	H	0.114
18	H	0.109
19	H	0.115
20	H	0.113

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

	x	y	z	Total
	0.022	0.042	-0.107	0.117
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.444	0.083	0.081
y	0.083	-42.194	0.195
z	0.081	0.195	-41.520

Traceless
	x	y	z
x	-0.588	0.083	0.081
y	0.083	-0.211	0.195
z	0.081	0.195	0.799

Polar
3z²-r²	1.598
x²-y²	-0.251
xy	0.083
xz	0.081
yz	0.195

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

	x	y	z
x	11.922	0.003	0.012
y	0.003	10.192	-0.039
z	0.012	-0.039	9.416

<r²> (average value of r²) Å²

<r²>	251.687
(<r²>)^1/2	15.865

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

using model chemistry: wB97X-D/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: wB97X-D/6-311G**

States and conformations

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