CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-237.036723
Energy at 298.15K	-237.051910
HF Energy	-237.036723
Nuclear repulsion energy	253.541071

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	2994	41.29
2	A	3137	2989	40.09
3	A	3135	2986	42.88
4	A	3129	2980	98.35
5	A	3128	2980	27.62
6	A	3121	2973	20.74
7	A	3097	2950	27.72
8	A	3069	2924	15.24
9	A	3052	2908	19.24
10	A	3051	2906	28.79
11	A	3050	2906	70.80
12	A	3045	2901	39.95
13	A	3034	2890	21.18
14	A	3025	2882	15.68
15	A	1525	1452	8.44
16	A	1520	1448	12.48
17	A	1515	1443	4.40
18	A	1513	1441	11.62
19	A	1511	1440	3.88
20	A	1502	1431	3.73
21	A	1497	1426	0.71
22	A	1487	1417	0.18
23	A	1432	1364	5.14
24	A	1428	1360	6.76
25	A	1419	1352	6.41
26	A	1412	1345	8.32
27	A	1378	1313	1.61
28	A	1362	1297	0.43
29	A	1336	1272	0.66
30	A	1310	1248	0.25
31	A	1277	1216	1.56
32	A	1211	1153	0.52
33	A	1204	1147	1.96
34	A	1180	1124	2.11
35	A	1101	1048	0.48
36	A	1068	1017	0.30
37	A	1036	987	0.15
38	A	982	936	3.00
39	A	973	927	0.57
40	A	937	893	1.87
41	A	915	872	0.71
42	A	873	832	0.99
43	A	830	791	0.49
44	A	760	724	2.42
45	A	456	435	0.01
46	A	447	426	0.12
47	A	387	369	0.15
48	A	325	310	0.01
49	A	276	263	0.00
50	A	249	237	0.01
51	A	216	206	0.02
52	A	182	174	0.00
53	A	110	105	0.01
54	A	92	87	0.02

Unscaled Zero Point Vibrational Energy (zpe) 41723.8 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 39746.1 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/cc-pVDZ

A	B	C
0.22131	0.05714	0.04901

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.826	-0.221	0.143
H2	3.658	0.419	-0.169
H3	2.881	-0.335	1.231
H4	2.979	-1.210	-0.303
C5	-1.417	1.377	0.192
H6	-0.697	2.132	-0.136
H7	-2.407	1.691	-0.154
H8	-1.430	1.378	1.289
C9	1.482	0.369	-0.280
H10	1.381	1.374	0.145
H11	1.462	0.491	-1.371
C12	0.300	-0.499	0.150
H13	0.282	-0.568	1.248
C14	-1.070	-0.015	-0.341
H15	-1.031	0.042	-1.438
C16	-2.159	-1.020	0.043
H17	-1.947	-2.013	-0.366
H18	-2.232	-1.115	1.133
H19	-3.139	-0.704	-0.331
H20	0.463	-1.522	-0.218

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		1.0943	1.0956	1.0957	4.5345	4.2463	5.5799	4.6891	1.5274	2.1524	2.1590	2.5413	2.7960	3.9318	4.1771	5.0501	5.1237	5.2317	6.0032	2.7219
H2	1.0943		1.7697	1.7696	5.1771	4.6801	6.1972	5.3790	2.1788	2.4888	2.5047	3.4953	3.7921	4.7510	4.8721	5.9959	6.1125	6.2243	6.8905	3.7385
H3	1.0956	1.7697		1.7685	4.7419	4.5567	5.8303	4.6395	2.1764	2.5202	3.0773	2.8029	2.6099	4.2645	4.7511	5.2235	5.3548	5.1735	6.2300	3.0586
H4	1.0957	1.7696	1.7685		5.1247	4.9713	6.1197	5.3546	2.1757	3.0712	2.5172	2.8081	3.1770	4.2219	4.3516	5.1532	4.9910	5.4063	6.1386	2.5367
C5	4.5345	5.1771	4.7419	5.1247		1.0940	1.0951	1.0972	3.1058	2.7989	3.3938	2.5440	2.7899	1.5307	2.1423	2.5137	3.4766	2.7860	2.7508	3.4795
H6	4.2463	4.6801	4.5567	4.9713	1.0940		1.7665	1.7717	2.8073	2.2303	2.9803	2.8290	3.1885	2.1896	2.4853	3.4796	4.3361	3.8100	3.7474	3.8351
H7	5.5799	6.1972	5.8303	6.1197	1.0951	1.7665		1.7709	4.1102	3.8138	4.2300	3.4959	3.7814	2.1758	2.5025	2.7293	3.7388	3.0923	2.5099	4.3088
H8	4.6891	5.3790	4.6395	5.3546	1.0972	1.7717	1.7709		3.4589	3.0355	4.0286	2.7956	2.5917	2.1741	3.0631	2.7988	3.8087	2.6234	3.1424	3.7766
C9	1.5274	2.1788	2.1764	2.1757	3.1058	2.8073	4.1102	3.4589		1.0964	1.0982	1.5286	2.1577	2.5821	2.7866	3.9108	4.1763	4.2427	4.7443	2.1493
H10	2.1524	2.4888	2.5202	3.0712	2.7989	2.2303	3.8138	3.0355	1.0964		1.7572	2.1633	2.4897	2.8598	3.1785	4.2755	4.7765	4.4982	4.9977	3.0603
H11	2.1590	2.5047	3.0773	2.5172	3.3938	2.9803	4.2300	4.0286	1.0982	1.7572		2.1550	3.0620	2.7802	2.5337	4.1706	4.3472	4.7433	4.8657	2.5260
C12	2.5413	3.4953	2.8029	2.8081	2.5440	2.8290	3.4959	2.7956	1.5286	2.1633	2.1550		1.1005	1.5340	2.1420	2.5162	2.7581	2.7857	3.4784	1.0989
H13	2.7960	3.7921	2.6099	3.1770	2.7899	3.1885	3.7814	2.5917	2.1577	2.4897	3.0620	1.1005		2.1580	3.0516	2.7594	3.1081	2.5754	3.7696	1.7584
C14	3.9318	4.7510	4.2645	4.2219	1.5307	2.1896	2.1758	2.1741	2.5821	2.8598	2.7802	1.5340	2.1580		1.0999	1.5304	2.1819	2.1755	2.1801	2.1531
H15	4.1771	4.8721	4.7511	4.3516	2.1423	2.4853	2.5025	3.0631	2.7866	3.1785	2.5337	2.1420	3.0516	1.0999		2.1436	2.4925	3.0653	2.4952	2.4837
C16	5.0501	5.9959	5.2235	5.1532	2.5137	3.4796	2.7293	2.7988	3.9108	4.2755	4.1706	2.5162	2.7594	1.5304	2.1436		1.0951	1.0970	1.0951	2.6823
H17	5.1237	6.1125	5.3548	4.9910	3.4766	4.3361	3.7388	3.8087	4.1763	4.7765	4.3472	2.7581	3.1081	2.1819	2.4925	1.0951		1.7711	1.7714	2.4635
H18	5.2317	6.2243	5.1735	5.4063	2.7860	3.8100	3.0923	2.6234	4.2427	4.4982	4.7433	2.7857	2.5754	2.1755	3.0653	1.0970	1.7711		1.7703	3.0421
H19	6.0032	6.8905	6.2300	6.1386	2.7508	3.7474	2.5099	3.1424	4.7443	4.9977	4.8657	3.4784	3.7696	2.1801	2.4952	1.0951	1.7714	1.7703		3.6951
H20	2.7219	3.7385	3.0586	2.5367	3.4795	3.8351	4.3088	3.7766	2.1493	3.0603	2.5260	1.0989	1.7584	2.1531	2.4837	2.6823	2.4635	3.0421	3.6951

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	109.131	C1	C9	H11	109.542
C1	C9	C12	112.524	H2	C1	H3	107.821
H2	C1	H4	107.815	H2	C1	C9	111.342
H3	C1	H4	107.616	H3	C1	C9	111.067
H4	C1	C9	111.015	C5	C14	C12	112.214
C5	C14	H15	107.935	C5	C14	C16	110.405
H6	C5	H7	107.601	H6	C5	H8	107.916
H6	C5	C14	111.999	H7	C5	H8	107.763
H7	C5	C14	110.827	H8	C5	C14	110.567
C9	C12	H13	109.230	C9	C12	C14	114.939
C9	C12	H20	108.673	H10	C9	H11	106.394
H10	C9	C12	109.910	H11	C9	C12	109.153
C12	C14	H15	107.690	C12	C14	C16	110.389
H13	C12	C14	108.886	H13	C12	H20	106.162
C14	C12	H20	108.590	C14	C16	H17	111.327
C14	C16	H18	110.708	C14	C16	H19	111.185
H15	C14	C16	108.049	H17	C16	H18	107.791
H17	C16	H19	107.953	H18	C16	H19	107.722

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.640
2	H	0.155
3	H	0.154
4	H	0.153
5	C	-0.545
6	H	0.150
7	H	0.151
8	H	0.154
9	C	-0.098
10	H	0.145
11	H	0.147
12	C	-0.468
13	H	0.146
14	C	0.229
15	H	0.139
16	C	-0.565
17	H	0.150
18	H	0.153
19	H	0.151
20	H	0.139

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

	x	y	z	Total
	0.024	0.045	-0.119	0.130
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.587	0.093	0.087
y	0.093	-42.364	0.218
z	0.087	0.218	-41.594

Traceless
	x	y	z
x	-0.608	0.093	0.087
y	0.093	-0.273	0.218
z	0.087	0.218	0.881

Polar
3z²-r²	1.763
x²-y²	-0.223
xy	0.093
xz	0.087
yz	0.218

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

	x	y	z
x	12.044	-0.023	0.004
y	-0.023	10.397	-0.077
z	0.004	-0.077	9.577

<r²> (average value of r²) Å²

<r²>	252.362
(<r²>)^1/2	15.886

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVDZ

States and conformations

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