CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-237.050256
Energy at 298.15K	-237.065351
Nuclear repulsion energy	253.724333

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3010	38.98
2	A	3134	3003	35.40
3	A	3131	3001	42.34
4	A	3127	2997	66.35
5	A	3123	2993	59.28
6	A	3118	2988	7.08
7	A	3094	2965	24.81
8	A	3065	2937	14.29
9	A	3049	2922	37.13
10	A	3047	2920	40.07
11	A	3047	2920	37.96
12	A	3042	2915	31.02
13	A	3029	2902	18.50
14	A	3021	2895	7.21
15	A	1493	1430	15.75
16	A	1488	1426	2.70
17	A	1485	1423	3.36
18	A	1479	1417	9.64
19	A	1476	1415	1.77
20	A	1473	1412	1.16
21	A	1468	1407	0.51
22	A	1459	1398	0.15
23	A	1405	1347	3.45
24	A	1398	1340	5.80
25	A	1395	1337	5.71
26	A	1387	1329	7.11
27	A	1358	1302	1.03
28	A	1345	1289	0.28
29	A	1319	1264	0.36
30	A	1285	1232	0.32
31	A	1260	1207	1.75
32	A	1198	1148	2.06
33	A	1194	1145	0.22
34	A	1175	1126	1.96
35	A	1101	1055	0.30
36	A	1068	1024	0.18
37	A	1024	982	0.13
38	A	976	936	3.47
39	A	966	926	0.27
40	A	919	881	1.91
41	A	910	873	0.18
42	A	857	821	0.97
43	A	829	795	0.53
44	A	738	707	2.64
45	A	449	430	0.03
46	A	441	423	0.17
47	A	380	364	0.11
48	A	321	307	0.01
49	A	256	246	0.00
50	A	245	235	0.00
51	A	223	214	0.01
52	A	179	172	0.01
53	A	112	107	0.02
54	A	81	78	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41392.1 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 39666.0 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.22175	0.05718	0.04914

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.828	-0.217	0.140
H2	3.662	0.413	-0.193
H3	2.893	-0.305	1.233
H4	2.978	-1.220	-0.282
C5	-1.433	1.373	0.190
H6	-0.720	2.139	-0.137
H7	-2.428	1.677	-0.163
H8	-1.455	1.380	1.290
C9	1.485	0.365	-0.286
H10	1.391	1.383	0.115
H11	1.460	0.463	-1.382
C12	0.302	-0.485	0.165
H13	0.284	-0.532	1.267
C14	-1.068	-0.015	-0.333
H15	-1.019	0.041	-1.433
C16	-2.150	-1.029	0.034
H17	-1.919	-2.024	-0.369
H18	-2.241	-1.123	1.126
H19	-3.130	-0.726	-0.357
H20	0.461	-1.519	-0.178

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		1.0973	1.0986	1.0986	4.5486	4.2684	5.5945	4.7129	1.5239	2.1508	2.1569	2.5406	2.7999	3.9299	4.1641	5.0443	5.1042	5.2432	6.0001	2.7199
H2	1.0973		1.7728	1.7731	5.1997	4.7109	6.2198	5.4147	2.1795	2.4891	2.5036	3.4970	3.7996	4.7519	4.8570	5.9923	6.0923	6.2414	6.8890	3.7390
H3	1.0986	1.7728		1.7720	4.7557	4.5720	5.8463	4.6625	2.1765	2.5208	3.0796	2.8081	2.6184	4.2689	4.7464	5.2330	5.3543	5.1999	6.2430	3.0623
H4	1.0986	1.7731	1.7720		5.1388	4.9985	6.1340	5.3737	2.1771	3.0747	2.5200	2.8111	3.1823	4.2221	4.3463	5.1406	4.9627	5.4065	6.1280	2.5364
C5	4.5486	5.1997	4.7557	5.1388		1.0965	1.0978	1.0998	3.1247	2.8256	3.4166	2.5423	2.7817	1.5276	2.1407	2.5111	3.4764	2.7856	2.7539	3.4771
H6	4.2684	4.7109	4.5720	4.9985	1.0965		1.7688	1.7751	2.8350	2.2569	3.0190	2.8323	3.1802	2.1907	2.4846	3.4794	4.3380	3.8145	3.7501	3.8446
H7	5.5945	6.2198	5.8463	6.1340	1.0978	1.7688		1.7733	4.1290	3.8400	4.2513	3.4971	3.7783	2.1768	2.5050	2.7268	3.7409	3.0879	2.5110	4.3080
H8	4.7129	5.4147	4.6625	5.3737	1.0998	1.7751	1.7733		3.4869	3.0787	4.0590	2.7976	2.5842	2.1743	3.0655	2.8037	3.8144	2.6290	3.1549	3.7721
C9	1.5239	2.1795	2.1765	2.1771	3.1247	2.8350	4.1290	3.4869		1.0988	1.1009	1.5255	2.1585	2.5821	2.7734	3.9060	4.1592	4.2540	4.7429	2.1469
H10	2.1508	2.4891	2.5208	3.0747	2.8256	2.2569	3.8400	3.0787	1.0988		1.7589	2.1633	2.4940	2.8641	3.1634	4.2849	4.7745	4.5277	5.0111	3.0618
H11	2.1569	2.5036	3.0796	2.5200	3.4166	3.0190	4.2513	4.0590	1.1009	1.7589		2.1531	3.0646	2.7787	2.5150	4.1545	4.3158	4.7441	4.8509	2.5253
C12	2.5406	3.4970	2.8081	2.8111	2.5423	2.8323	3.4971	2.7976	1.5255	2.1633	2.1531		1.1027	1.5315	2.1390	2.5142	2.7537	2.7923	3.4794	1.1013
H13	2.7999	3.7996	2.6184	3.1823	2.7817	3.1802	3.7783	2.5842	2.1585	2.4940	3.0646	1.1027		2.1576	3.0522	2.7731	3.1231	2.5978	3.7855	1.7591
C14	3.9299	4.7519	4.2689	4.2221	1.5276	2.1907	2.1768	2.1743	2.5821	2.8641	2.7787	1.5315	2.1576		1.1028	1.5270	2.1817	2.1753	2.1810	2.1508
H15	4.1641	4.8570	4.7464	4.3463	2.1407	2.4846	2.5050	3.0655	2.7734	3.1634	2.5150	2.1390	3.0522	1.1028		2.1387	2.4907	3.0653	2.4904	2.4897
C16	5.0443	5.9923	5.2330	5.1406	2.5111	3.4794	2.7268	2.8037	3.9060	4.2849	4.1545	2.5142	2.7731	1.5270	2.1387		1.0979	1.0995	1.0979	2.6649
H17	5.1042	6.0923	5.3543	4.9627	3.4764	4.3380	3.7409	3.8144	4.1592	4.7745	4.3158	2.7537	3.1231	2.1817	2.4907	1.0979		1.7742	1.7749	2.4403
H18	5.2432	6.2414	5.1999	5.4065	2.7856	3.8145	3.0879	2.6290	4.2540	4.5277	4.7441	2.7923	2.5978	2.1753	3.0653	1.0995	1.7742		1.7734	3.0267
H19	6.0001	6.8890	6.2430	6.1280	2.7539	3.7501	2.5110	3.1549	4.7429	5.0111	4.8509	3.4794	3.7855	2.1810	2.4904	1.0979	1.7749	1.7734		3.6819
H20	2.7199	3.7390	3.0623	2.5364	3.4771	3.8446	4.3080	3.7721	2.1469	3.0618	2.5253	1.1013	1.7591	2.1508	2.4897	2.6649	2.4403	3.0267	3.6819

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	109.105	C1	C9	H11	109.458
C1	C9	C12	112.842	H2	C1	H3	107.666
H2	C1	H4	107.691	H2	C1	C9	111.460
H3	C1	H4	107.504	H3	C1	C9	111.140
H4	C1	C9	111.191	C5	C14	C12	112.419
C5	C14	H15	107.856	C5	C14	C16	110.588
H6	C5	H7	107.435	H6	C5	H8	107.851
H6	C5	C14	112.158	H7	C5	H8	107.600
H7	C5	C14	110.964	H8	C5	C14	110.643
C9	C12	H13	109.371	C9	C12	C14	115.265
C9	C12	H20	108.558	H10	C9	H11	106.182
H10	C9	C12	109.976	H11	C9	C12	109.059
C12	C14	H15	107.459	C12	C14	C16	110.577
H13	C12	C14	108.892	H13	C12	H20	105.900
C14	C12	H20	108.443	C14	C16	H17	111.387
C14	C16	H18	110.782	C14	C16	H19	111.335
H15	C14	C16	107.741	H17	C16	H18	107.684
H17	C16	H19	107.865	H18	C16	H19	107.616

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.479
2	H	-0.128
3	H	-0.109
4	H	-0.137
5	C	0.827
6	H	-0.162
7	H	-0.153
8	H	-0.089
9	C	0.574
10	H	-0.338
11	H	-0.290
12	C	0.976
13	H	-0.338
14	C	-0.792
15	H	-0.417
16	C	0.798
17	H	-0.152
18	H	-0.045
19	H	-0.131
20	H	-0.374

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

	x	y	z	Total
	0.020	0.048	-0.131	0.142
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.747	0.098	0.078
y	0.098	-42.331	0.237
z	0.078	0.237	-41.493

Traceless
	x	y	z
x	-0.835	0.098	0.078
y	0.098	-0.211	0.237
z	0.078	0.237	1.046

Polar
3z²-r²	2.093
x²-y²	-0.416
xy	0.098
xz	0.078
yz	0.237

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

	x	y	z
x	13.190	-0.003	0.005
y	-0.003	11.210	-0.083
z	0.005	-0.083	10.183

<r²> (average value of r²) Å²

<r²>	252.047
(<r²>)^1/2	15.876

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

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