CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-235.455901
Energy at 298.15K	-235.471383
HF Energy	-235.455901
Nuclear repulsion energy	254.245939

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	2926	62.24
2	A	3214	2913	133.26
3	A	3212	2911	118.44
4	A	3211	2910	70.93
5	A	3208	2907	24.04
6	A	3199	2899	5.30
7	A	3184	2886	12.08
8	A	3159	2864	9.77
9	A	3154	2859	42.33
10	A	3152	2857	45.07
11	A	3147	2852	58.76
12	A	3146	2851	22.76
13	A	3131	2838	17.11
14	A	3123	2831	4.60
15	A	1630	1477	12.65
16	A	1627	1475	2.22
17	A	1621	1469	2.36
18	A	1614	1463	6.59
19	A	1614	1463	1.78
20	A	1611	1460	1.66
21	A	1608	1457	0.67
22	A	1600	1450	0.07
23	A	1546	1401	3.32
24	A	1537	1394	3.16
25	A	1533	1390	3.87
26	A	1528	1385	3.42
27	A	1491	1351	1.81
28	A	1477	1339	0.56
29	A	1438	1303	0.47
30	A	1413	1281	2.07
31	A	1377	1248	1.53
32	A	1305	1183	0.11
33	A	1288	1167	2.97
34	A	1257	1139	1.87
35	A	1155	1047	0.23
36	A	1116	1011	0.05
37	A	1099	996	0.11
38	A	1037	940	0.55
39	A	1030	934	0.97
40	A	1001	907	0.80
41	A	958	869	0.56
42	A	928	841	0.38
43	A	865	784	0.22
44	A	796	721	1.69
45	A	478	433	0.03
46	A	472	428	0.09
47	A	404	366	0.10
48	A	341	309	0.00
49	A	273	248	0.00
50	A	263	238	0.00
51	A	239	217	0.00
52	A	193	175	0.01
53	A	116	106	0.01
54	A	77	70	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43709.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 39618.4 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/Def2TZVPP

A	B	C
0.22248	0.05703	0.04904

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.829	-0.212	0.147
H2	3.655	0.398	-0.199
H3	2.889	-0.266	1.229
H4	2.973	-1.214	-0.240
C5	-1.460	1.367	0.194
H6	-0.770	2.137	-0.123
H7	-2.445	1.646	-0.162
H8	-1.490	1.372	1.279
C9	1.492	0.365	-0.300
H10	1.406	1.380	0.069
H11	1.475	0.431	-1.384
C12	0.306	-0.471	0.171
H13	0.295	-0.498	1.259
C14	-1.067	-0.012	-0.332
H15	-1.019	0.045	-1.417
C16	-2.135	-1.041	0.031
H17	-1.895	-2.017	-0.375
H18	-2.225	-1.143	1.107
H19	-3.105	-0.751	-0.355
H20	0.462	-1.496	-0.153

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		1.0833	1.0844	1.0843	4.5708	4.3062	5.6002	4.7372	1.5231	2.1363	2.1430	2.5365	2.7819	3.9300	4.1622	5.0339	5.0843	5.2285	5.9796	2.7098
H2	1.0833		1.7506	1.7509	5.2209	4.7550	6.2262	5.4405	2.1653	2.4683	2.4814	3.4794	3.7705	4.7411	4.8433	5.9701	6.0552	6.2176	6.8584	3.7128
H3	1.0844	1.7506		1.7503	4.7595	4.5815	5.8345	4.6753	2.1648	2.5001	3.0517	2.7988	2.6047	4.2599	4.7300	5.2226	5.3411	5.1907	6.2187	3.0518
H4	1.0843	1.7509	1.7503		5.1484	5.0255	6.1273	5.3772	2.1657	3.0463	2.5023	2.7992	3.1515	4.2158	4.3489	5.1181	4.9360	5.3708	6.0969	2.5286
C5	4.5708	5.2209	4.7595	5.1484		1.0815	1.0837	1.0857	3.1568	2.8691	3.4618	2.5489	2.7734	1.5275	2.1297	2.5055	3.4584	2.7783	2.7364	3.4656
H6	4.3062	4.7550	4.5815	5.0255	1.0815		1.7454	1.7517	2.8792	2.3123	3.0890	2.8361	3.1600	2.1794	2.4719	3.4615	4.3105	3.7933	3.7202	3.8362
H7	5.6002	6.2262	5.8345	6.1273	1.0837	1.7454		1.7508	4.1427	3.8671	4.2823	3.4872	3.7581	2.1633	2.4839	2.7118	3.7102	3.0726	2.4934	4.2807
H8	4.7372	5.4405	4.6753	5.3772	1.0857	1.7517	1.7508		3.5214	3.1383	4.0952	2.8016	2.5851	2.1660	3.0416	2.7925	3.7928	2.6265	3.1281	3.7532
C9	1.5231	2.1653	2.1648	2.1657	3.1568	2.8792	4.1427	3.5214		1.0836	1.0864	1.5255	2.1466	2.5866	2.7672	3.9038	4.1415	4.2515	4.7308	2.1321
H10	2.1363	2.4683	2.5001	3.0463	2.8691	2.3123	3.8671	3.1383	1.0836		1.7372	2.1552	2.4850	2.8658	3.1422	4.2893	4.7574	4.5421	5.0067	3.0350
H11	2.1430	2.4814	3.0517	2.5023	3.4618	3.0890	4.2823	4.0952	1.0864	1.7372		2.1449	3.0402	2.7867	2.5246	4.1475	4.2865	4.7311	4.8410	2.5018
C12	2.5365	3.4794	2.7988	2.7992	2.5489	2.8361	3.4872	2.8016	1.5255	2.1552	2.1449		1.0881	1.5319	2.1319	2.5104	2.7447	2.7815	3.4626	1.0865
H13	2.7819	3.7705	2.6047	3.1515	2.7734	3.1600	3.7581	2.5851	2.1466	2.4850	3.0402	1.0881		2.1493	3.0302	2.7760	3.1259	2.6060	3.7718	1.7368
C14	3.9300	4.7411	4.2599	4.2158	1.5275	2.1794	2.1633	2.1660	2.5866	2.8658	2.7867	1.5319	2.1493		1.0878	1.5265	2.1694	2.1663	2.1680	2.1377
H15	4.1622	4.8433	4.7300	4.3489	2.1297	2.4719	2.4839	3.0416	2.7672	3.1422	2.5246	2.1319	3.0302	1.0878		2.1258	2.4711	3.0396	2.4720	2.4836
C16	5.0339	5.9701	5.2226	5.1181	2.5055	3.4615	2.7118	2.7925	3.9038	4.2893	4.1475	2.5104	2.7760	1.5265	2.1258		1.0836	1.0854	1.0836	2.6426
H17	5.0843	6.0552	5.3411	4.9360	3.4584	4.3105	3.7102	3.7928	4.1415	4.7574	4.2865	2.7447	3.1259	2.1694	2.4711	1.0836		1.7516	1.7515	2.4241
H18	5.2285	6.2176	5.1907	5.3708	2.7783	3.7933	3.0726	2.6265	4.2515	4.5421	4.7311	2.7815	2.6060	2.1663	3.0396	1.0854	1.7516		1.7510	2.9890
H19	5.9796	6.8584	6.2187	6.0969	2.7364	3.7202	2.4934	3.1281	4.7308	5.0067	4.8410	3.4626	3.7718	2.1680	2.4720	1.0836	1.7515	1.7510		3.6496
H20	2.7098	3.7128	3.0518	2.5286	3.4656	3.8362	4.2807	3.7532	2.1321	3.0350	2.5018	1.0865	1.7368	2.1377	2.4836	2.6426	2.4241	2.9890	3.6496

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	108.910	C1	C9	H11	109.269
C1	C9	C12	112.609	H2	C1	H3	107.723
H2	C1	H4	107.757	H2	C1	C9	111.235
H3	C1	H4	107.620	H3	C1	C9	111.125
H4	C1	C9	111.207	C5	C14	C12	112.839
C5	C14	H15	107.862	C5	C14	C16	110.252
H6	C5	H7	107.435	H6	C5	H8	107.856
H6	C5	C14	112.172	H7	C5	H8	107.619
H7	C5	C14	110.735	H8	C5	C14	110.833
C9	C12	H13	109.291	C9	C12	C14	115.555
C9	C12	H20	108.256	H10	C9	H11	106.365
H10	C9	C12	110.239	H11	C9	C12	109.252
C12	C14	H15	107.728	C12	C14	C16	110.331
H13	C12	C14	109.057	H13	C12	H20	106.006
C14	C12	H20	108.250	C14	C16	H17	111.311
C14	C16	H18	110.948	C14	C16	H19	111.194
H15	C14	C16	107.631	H17	C16	H18	107.722
H17	C16	H19	107.839	H18	C16	H19	107.660

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	H	0.059
3	H	0.048
4	H	0.048
5	C	-0.222
6	H	0.058
7	H	0.059
8	H	0.049
9	C	-0.030
10	H	0.029
11	H	0.028
12	C	-0.104
13	H	0.033
14	C	0.139
15	H	-0.006
16	C	-0.202
17	H	0.055
18	H	0.048
19	H	0.057
20	H	0.042

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

	x	y	z	Total
	0.019	0.044	-0.125	0.134
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.118	0.086	0.062
y	0.086	-42.550	0.229
z	0.062	0.229	-41.650

Traceless
	x	y	z
x	-1.018	0.086	0.062
y	0.086	-0.166	0.229
z	0.062	0.229	1.184

Polar
3z²-r²	2.368
x²-y²	-0.568
xy	0.086
xz	0.062
yz	0.229

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

	x	y	z
x	11.900	0.013	0.005
y	0.013	10.197	-0.036
z	0.005	-0.036	9.386

<r²> (average value of r²) Å²

<r²>	252.339
(<r²>)^1/2	15.885

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

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