CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-236.929745
Energy at 298.15K	-236.944706
HF Energy	-236.929745
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	3008	49.27
2	A	3059	2999	52.46
3	A	3057	2997	52.55
4	A	3055	2995	103.56
5	A	3052	2992	52.91
6	A	3046	2986	5.82
7	A	3017	2958	37.37
8	A	2989	2930	14.48
9	A	2984	2925	20.93
10	A	2982	2924	58.22
11	A	2977	2919	43.00
12	A	2972	2913	42.98
13	A	2953	2895	24.86
14	A	2946	2888	8.07
15	A	1515	1486	9.95
16	A	1511	1481	1.51
17	A	1508	1478	1.90
18	A	1503	1474	7.76
19	A	1498	1469	1.01
20	A	1495	1466	0.95
21	A	1492	1463	0.39
22	A	1480	1451	0.11
23	A	1418	1391	2.69
24	A	1411	1384	1.36
25	A	1397	1369	3.89
26	A	1390	1362	1.70
27	A	1361	1334	3.38
28	A	1347	1321	1.16
29	A	1324	1298	0.60
30	A	1294	1268	3.41
31	A	1264	1239	3.24
32	A	1193	1170	0.29
33	A	1183	1160	3.31
34	A	1155	1133	2.25
35	A	1072	1051	0.46
36	A	1038	1018	0.24
37	A	1020	1000	0.26
38	A	961	943	1.38
39	A	954	935	1.56
40	A	923	905	1.74
41	A	892	875	0.61
42	A	859	842	1.06
43	A	808	792	0.51
44	A	740	725	2.75
45	A	445	436	0.04
46	A	437	428	0.22
47	A	378	370	0.14
48	A	319	313	0.02
49	A	257	252	0.00
50	A	248	243	0.00
51	A	229	224	0.02
52	A	178	174	0.02
53	A	109	107	0.01
54	A	71	69	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40913.6 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 40111.7 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 B97D3/6-31G*

A	B	C
0.21917	0.05650	0.04856

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.845	-0.219	0.144
H2	3.684	0.413	-0.183
H3	2.902	-0.313	1.239
H4	2.994	-1.224	-0.282
C5	-1.441	1.382	0.193
H6	-0.729	2.150	-0.140
H7	-2.443	1.684	-0.150
H8	-1.450	1.386	1.296
C9	1.495	0.369	-0.289
H10	1.398	1.388	0.118
H11	1.472	0.473	-1.388
C12	0.304	-0.490	0.161
H13	0.287	-0.540	1.265
C14	-1.076	-0.014	-0.339
H15	-1.030	0.043	-1.442
C16	-2.164	-1.035	0.037
H17	-1.932	-2.033	-0.364
H18	-2.250	-1.125	1.132
H19	-3.148	-0.732	-0.352
H20	0.466	-1.525	-0.188

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		1.1002	1.1012	1.1012	4.5759	4.2977	5.6272	4.7277	1.5347	2.1631	2.1697	2.5555	2.8116	3.9557	4.1951	5.0757	5.1348	5.2687	6.0348	2.7345
H2	1.1002		1.7784	1.7787	5.2300	4.7435	6.2574	5.4311	2.1920	2.5041	2.5192	3.5156	3.8142	4.7817	4.8934	6.0283	6.1282	6.2700	6.9290	3.7570
H3	1.1012	1.7784		1.7758	4.7779	4.5993	5.8717	4.6720	2.1861	2.5323	3.0921	2.8183	2.6250	4.2896	4.7722	5.2558	5.3752	5.2167	6.2691	3.0727
H4	1.1012	1.7787	1.7758		5.1660	5.0265	6.1666	5.3897	2.1872	3.0871	2.5328	2.8233	3.1922	4.2460	4.3750	5.1709	4.9926	5.4326	6.1616	2.5481
C5	4.5759	5.2300	4.7779	5.1660		1.0990	1.1005	1.1023	3.1435	2.8401	3.4373	2.5595	2.7980	1.5383	2.1533	2.5269	3.4948	2.7963	2.7706	3.4974
H6	4.2977	4.7435	4.5993	5.0265	1.0990		1.7754	1.7789	2.8535	2.2742	3.0360	2.8509	3.2004	2.2009	2.4952	3.4971	4.3583	3.8282	3.7679	3.8648
H7	5.6272	6.2574	5.8717	6.1666	1.1005	1.7754		1.7782	4.1537	3.8610	4.2808	3.5165	3.7942	2.1882	2.5217	2.7391	3.7581	3.0933	2.5246	4.3308
H8	4.7277	5.4311	4.6720	5.3897	1.1023	1.7789	1.7782		3.4956	3.0818	4.0711	2.8077	2.5936	2.1843	3.0780	2.8196	3.8306	2.6400	3.1748	3.7873
C9	1.5347	2.1920	2.1861	2.1872	3.1435	2.8535	4.1537	3.4956		1.1016	1.1038	1.5361	2.1684	2.6000	2.7952	3.9324	4.1860	4.2755	4.7720	2.1585
H10	2.1631	2.5041	2.5323	3.0871	2.8401	2.2742	3.8610	3.0818	1.1016		1.7637	2.1739	2.5036	2.8801	3.1841	4.3081	4.7984	4.5445	5.0374	3.0741
H11	2.1697	2.5192	3.0921	2.5328	3.4373	3.0360	4.2808	4.0711	1.1038	1.7637		2.1655	3.0769	2.7983	2.5396	4.1859	4.3493	4.7706	4.8854	2.5386
C12	2.5555	3.5156	2.8183	2.8233	2.5595	2.8509	3.5165	2.8077	1.5361	2.1739	2.1655		1.1053	1.5426	2.1522	2.5300	2.7669	2.8055	3.4978	1.1042
H13	2.8116	3.8142	2.6250	3.1922	2.7980	3.2004	3.7942	2.5936	2.1684	2.5036	3.0769	1.1053		2.1689	3.0659	2.7849	3.1310	2.6069	3.8007	1.7643
C14	3.9557	4.7817	4.2896	4.2460	1.5383	2.2009	2.1882	2.1843	2.6000	2.8801	2.7983	1.5426	2.1689		1.1056	1.5379	2.1929	2.1853	2.1925	2.1635
H15	4.1951	4.8934	4.7722	4.3750	2.1533	2.4952	2.5217	3.0780	2.7952	3.1841	2.5396	2.1522	3.0659	1.1056		2.1525	2.5070	3.0785	2.5043	2.5034
C16	5.0757	6.0283	5.2558	5.1709	2.5269	3.4971	2.7391	2.8196	3.9324	4.3081	4.1859	2.5300	2.7849	1.5379	2.1525		1.1007	1.1019	1.1006	2.6839
H17	5.1348	6.1282	5.3752	4.9926	3.4948	4.3583	3.7581	3.8306	4.1860	4.7984	4.3493	2.7669	3.1310	2.1929	2.5070	1.1007		1.7786	1.7809	2.4569
H18	5.2687	6.2700	5.2167	5.4326	2.7963	3.8282	3.0933	2.6400	4.2755	4.5445	4.7706	2.8055	2.6069	2.1853	3.0785	1.1019	1.7786		1.7781	3.0460
H19	6.0348	6.9290	6.2691	6.1616	2.7706	3.7679	2.5246	3.1748	4.7720	5.0374	4.8854	3.4978	3.8007	2.1925	2.5043	1.1006	1.7809	1.7781		3.7028
H20	2.7345	3.7570	3.0727	2.5481	3.4974	3.8648	4.3308	3.7873	2.1585	3.0741	2.5386	1.1042	1.7643	2.1635	2.5034	2.6839	2.4569	3.0460	3.7028

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	109.535
C1	C9	C12	112.667	H2	C1	H3	107.767
H2	C1	H4	107.783	H2	C1	C9	111.475
H3	C1	H4	107.480	H3	C1	C9	111.053
H4	C1	C9	111.104	C5	C14	C12	112.303
C5	C14	H15	107.920	C5	C14	C16	110.460
H6	C5	H7	107.630	H6	C5	H8	107.802
H6	C5	C14	112.063	H7	C5	H8	107.661
H7	C5	C14	110.928	H8	C5	C14	110.579
C9	C12	H13	109.254	C9	C12	C14	115.152
C9	C12	H20	108.599	H10	C9	H11	106.205
H10	C9	C12	109.929	H11	C9	C12	109.122
C12	C14	H15	107.612	C12	C14	C16	110.452
H13	C12	C14	108.882	H13	C12	H20	105.994
C14	C12	H20	108.568	C14	C16	H17	111.342
C14	C16	H18	110.712	C14	C16	H19	111.294
H15	C14	C16	107.920	H17	C16	H18	107.692
H17	C16	H19	107.986	H18	C16	H19	107.651

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.454
2	H	0.145
3	H	0.146
4	H	0.145
5	C	-0.456
6	H	0.149
7	H	0.143
8	H	0.141
9	C	-0.264
10	H	0.140
11	H	0.134
12	C	-0.247
13	H	0.127
14	C	-0.076
15	H	0.124
16	C	-0.453
17	H	0.143
18	H	0.142
19	H	0.143
20	H	0.128

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

	x	y	z	Total
	0.016	0.036	-0.076	0.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.950	0.041	0.050
y	0.041	-41.546	0.150
z	0.050	0.150	-40.927

Traceless
	x	y	z
x	-0.713	0.041	0.050
y	0.041	-0.108	0.150
z	0.050	0.150	0.821

Polar
3z²-r²	1.642
x²-y²	-0.404
xy	0.041
xz	0.050
yz	0.150

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

	x	y	z
x	11.341	0.019	0.006
y	0.019	9.509	-0.002
z	0.006	-0.002	8.813

<r²> (average value of r²) Å²

<r²>	254.215
(<r²>)^1/2	15.944

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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