CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.391465
Energy at 298.15K	-235.406972
Nuclear repulsion energy	253.494560

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	2952	62.62
2	A	3227	2939	125.21
3	A	3225	2936	125.67
4	A	3224	2936	75.21
5	A	3220	2933	32.06
6	A	3211	2924	5.52
7	A	3198	2912	11.28
8	A	3171	2888	14.30
9	A	3160	2877	23.08
10	A	3158	2876	33.31
11	A	3155	2873	87.54
12	A	3151	2870	29.95
13	A	3139	2859	19.41
14	A	3134	2854	5.03
15	A	1611	1467	12.83
16	A	1608	1464	1.66
17	A	1603	1459	2.16
18	A	1596	1453	0.91
19	A	1594	1451	7.05
20	A	1591	1449	1.75
21	A	1588	1446	0.69
22	A	1581	1440	0.03
23	A	1533	1396	1.84
24	A	1526	1389	5.90
25	A	1520	1384	5.89
26	A	1512	1377	1.99
27	A	1477	1345	1.42
28	A	1462	1332	0.30
29	A	1426	1299	0.43
30	A	1398	1273	1.87
31	A	1364	1242	1.79
32	A	1294	1179	0.15
33	A	1281	1167	2.57
34	A	1253	1141	1.81
35	A	1155	1051	0.15
36	A	1120	1020	0.06
37	A	1091	994	0.04
38	A	1036	944	1.18
39	A	1030	938	0.60
40	A	990	901	0.74
41	A	959	873	0.49
42	A	920	838	0.41
43	A	867	789	0.24
44	A	788	718	1.54
45	A	480	437	0.02
46	A	473	431	0.11
47	A	405	369	0.09
48	A	343	312	0.00
49	A	275	251	0.00
50	A	264	240	0.00
51	A	239	217	0.00
52	A	194	177	0.01
53	A	116	105	0.02
54	A	79	72	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43628.3 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 39727.9 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 HF/aug-cc-pVDZ

A	B	C
0.22133	0.05682	0.04882

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.838	-0.218	0.139
H2	3.665	0.411	-0.193
H3	2.903	-0.306	1.226
H4	2.985	-1.214	-0.284
C5	-1.451	1.374	0.191
H6	-0.753	2.142	-0.140
H7	-2.443	1.661	-0.162
H8	-1.471	1.385	1.283
C9	1.493	0.370	-0.286
H10	1.407	1.381	0.117
H11	1.471	0.468	-1.375
C12	0.305	-0.481	0.168
H13	0.290	-0.525	1.262
C14	-1.070	-0.014	-0.333
H15	-1.024	0.041	-1.425
C16	-2.150	-1.038	0.033
H17	-1.915	-2.023	-0.374
H18	-2.241	-1.138	1.117
H19	-3.124	-0.739	-0.356
H20	0.465	-1.506	-0.175

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		1.0910	1.0920	1.0918	4.5757	4.3063	5.6139	4.7380	1.5285	2.1455	2.1523	2.5471	2.8018	3.9422	4.1752	5.0558	5.1105	5.2536	6.0055	2.7182
H2	1.0910		1.7632	1.7635	5.2206	4.7456	6.2353	5.4325	2.1746	2.4768	2.4930	3.4954	3.7933	4.7567	4.8626	5.9969	6.0910	6.2450	6.8880	3.7303
H3	1.0920	1.7632		1.7636	4.7807	4.6070	5.8634	4.6901	2.1750	2.5123	3.0681	2.8106	2.6228	4.2782	4.7510	5.2428	5.3594	5.2120	6.2463	3.0569
H4	1.0918	1.7635	1.7636		5.1577	5.0253	6.1437	5.3913	2.1760	3.0626	2.5117	2.8151	3.1829	4.2291	4.3530	5.1471	4.9674	5.4110	6.1278	2.5387
C5	4.5757	5.2206	4.7807	5.1577		1.0893	1.0912	1.0929	3.1470	2.8597	3.4367	2.5544	2.7902	1.5323	2.1382	2.5164	3.4752	2.7920	2.7503	3.4794
H6	4.3063	4.7456	4.6070	5.0253	1.0893		1.7577	1.7645	2.8644	2.3049	3.0454	2.8448	3.1881	2.1885	2.4783	3.4778	4.3309	3.8151	3.7379	3.8469
H7	5.6139	6.2353	5.8634	6.1437	1.0912	1.7577		1.7634	4.1444	3.8710	4.2680	3.4997	3.7782	2.1730	2.4971	2.7222	3.7279	3.0843	2.5025	4.3005
H8	4.7380	5.4325	4.6901	5.3913	1.0929	1.7645	1.7634		3.5040	3.1058	4.0696	2.8069	2.5977	2.1753	3.0568	2.8100	3.8158	2.6435	3.1517	3.7734
C9	1.5285	2.1746	2.1750	2.1760	3.1470	2.8644	4.1444	3.5040		1.0909	1.0936	1.5304	2.1554	2.5925	2.7826	3.9184	4.1658	4.2646	4.7491	2.1426
H10	2.1455	2.4768	2.5123	3.0626	2.8597	2.3049	3.8710	3.1058	1.0909		1.7502	2.1640	2.4883	2.8789	3.1758	4.3023	4.7820	4.5449	5.0252	3.0509
H11	2.1523	2.4930	3.0681	2.5117	3.4367	3.0454	4.2680	4.0696	1.0936	1.7502		2.1539	3.0551	2.7883	2.5315	4.1659	4.3210	4.7503	4.8586	2.5193
C12	2.5471	3.4954	2.8106	2.8151	2.5544	2.8448	3.4997	2.8069	1.5304	2.1640	2.1539		1.0950	1.5361	2.1396	2.5205	2.7573	2.7954	3.4784	1.0936
H13	2.8018	3.7933	2.6228	3.1829	2.7902	3.1881	3.7782	2.5977	2.1554	2.4883	3.0551	1.0950		2.1575	3.0446	2.7792	3.1280	2.6079	3.7840	1.7494
C14	3.9422	4.7567	4.2782	4.2291	1.5323	2.1885	2.1730	2.1753	2.5925	2.8789	2.7883	1.5361	2.1575		1.0949	1.5318	2.1796	2.1763	2.1780	2.1470
H15	4.1752	4.8626	4.7510	4.3530	2.1382	2.4783	2.4971	3.0568	2.7826	3.1758	2.5315	2.1396	3.0446	1.0949		2.1350	2.4822	3.0557	2.4824	2.4854
C16	5.0558	5.9969	5.2428	5.1471	2.5164	3.4778	2.7222	2.8100	3.9184	4.3023	4.1659	2.5205	2.7792	1.5318	2.1350		1.0912	1.0927	1.0912	2.6647
H17	5.1105	6.0910	5.3594	4.9674	3.4752	4.3309	3.7279	3.8158	4.1658	4.7820	4.3210	2.7573	3.1280	2.1796	2.4822	1.0912		1.7643	1.7636	2.4443
H18	5.2536	6.2450	5.2120	5.4110	2.7920	3.8151	3.0843	2.6435	4.2646	4.5449	4.7503	2.7954	2.6079	2.1763	3.0557	1.0927	1.7643		1.7636	3.0216
H19	6.0055	6.8880	6.2463	6.1278	2.7503	3.7379	2.5025	3.1517	4.7491	5.0252	4.8586	3.4784	3.7840	2.1780	2.4824	1.0912	1.7636	1.7636		3.6751
H20	2.7182	3.7303	3.0569	2.5387	3.4794	3.8469	4.3005	3.7734	2.1426	3.0509	2.5193	1.0936	1.7494	2.1470	2.4854	2.6647	2.4443	3.0216	3.6751

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	108.839	C1	C9	H11	109.214
C1	C9	C12	112.746	H2	C1	H3	107.747
H2	C1	H4	107.787	H2	C1	C9	111.131
H3	C1	H4	107.717	H3	C1	C9	111.103
H4	C1	C9	111.190	C5	C14	C12	112.712
C5	C14	H15	107.791	C5	C14	C16	110.421
H6	C5	H7	107.441	H6	C5	H8	107.916
H6	C5	C14	112.085	H7	C5	H8	107.687
H7	C5	C14	110.724	H8	C5	C14	110.807
C9	C12	H13	109.242	C9	C12	C14	115.435
C9	C12	H20	108.331	H10	C9	H11	106.482
H10	C9	C12	110.153	H11	C9	C12	109.208
C12	C14	H15	107.644	C12	C14	C16	110.482
H13	C12	C14	109.012	H13	C12	H20	106.131
C14	C12	H20	108.286	C14	C16	H17	111.285
C14	C16	H18	110.929	C14	C16	H19	111.155
H15	C14	C16	107.582	H17	C16	H18	107.775
H17	C16	H19	107.824	H18	C16	H19	107.712

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.509
2	H	-0.071
3	H	-0.069
4	H	-0.090
5	C	0.802
6	H	-0.108
7	H	-0.091
8	H	-0.040
9	C	0.220
10	H	-0.199
11	H	-0.179
12	C	0.597
13	H	-0.201
14	C	-1.344
15	H	-0.224
16	C	0.868
17	H	-0.096
18	H	-0.014
19	H	-0.067
20	H	-0.203

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	-0.129	0.139
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.302	0.099	0.072
y	0.099	-42.733	0.243
z	0.072	0.243	-41.796

Traceless
	x	y	z
x	-1.038	0.099	0.072
y	0.099	-0.184	0.243
z	0.072	0.243	1.222

Polar
3z²-r²	2.444
x²-y²	-0.570
xy	0.099
xz	0.072
yz	0.243

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>	253.483
(<r²>)^1/2	15.921

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

using model chemistry: HF/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: HF/aug-cc-pVDZ

States and conformations

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