CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-236.903193
Energy at 298.15K	-236.918042
Nuclear repulsion energy	253.096625

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3022	3026	88.43
2	A'	3010	3015	94.58
3	A'	3009	3014	5.44
4	A'	2960	2965	60.30
5	A'	2949	2953	12.55
6	A'	2943	2948	24.94
7	A'	2926	2931	71.52
8	A'	2892	2897	13.88
9	A'	1448	1450	1.96
10	A'	1441	1444	7.08
11	A'	1428	1430	7.84
12	A'	1421	1423	1.41
13	A'	1362	1364	0.31
14	A'	1355	1357	3.57
15	A'	1328	1330	2.07
16	A'	1318	1320	0.40
17	A'	1259	1261	1.58
18	A'	1154	1155	0.15
19	A'	1133	1135	0.54
20	A'	1029	1030	0.04
21	A'	941	943	2.50
22	A'	930	931	1.71
23	A'	799	800	1.28
24	A'	748	749	2.80
25	A'	426	427	0.17
26	A'	375	375	0.11
27	A'	228	229	0.04
28	A'	200	200	0.00
29	A'	83	83	0.00
30	A"	3027	3031	19.98
31	A"	3017	3022	22.71
32	A"	3009	3014	22.05
33	A"	2952	2956	7.14
34	A"	2947	2951	38.76
35	A"	2919	2924	0.63
36	A"	1441	1443	2.73
37	A"	1432	1435	0.46
38	A"	1429	1432	1.11
39	A"	1411	1413	0.07
40	A"	1358	1360	0.26
41	A"	1329	1331	1.41
42	A"	1268	1270	2.79
43	A"	1232	1234	5.13
44	A"	1132	1133	6.30
45	A"	1022	1024	1.48
46	A"	997	999	0.16
47	A"	961	963	5.39
48	A"	855	857	0.04
49	A"	755	756	0.16
50	A"	441	442	0.11
51	A"	306	306	0.03
52	A"	269	269	0.01
53	A"	205	206	0.10
54	A"	82	82	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39954.6 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 40018.5 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 BLYP/cc-pVDZ

A	B	C
0.21289	0.06018	0.05182

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.202	0.000
C2	-1.547	0.226	0.000
H3	0.359	1.259	0.000
C4	0.570	-0.481	1.274
C5	0.570	-0.481	-1.274
C6	0.259	0.239	2.604
C7	0.259	0.239	-2.604
H8	-1.958	-0.808	0.000
H9	-1.951	0.747	0.891
H10	-1.951	0.747	-0.891
H11	0.193	-1.528	1.322
H12	0.193	-1.528	-1.322
H13	1.674	-0.560	1.163
H14	1.674	-0.560	-1.163
H15	0.758	-0.267	3.455
H16	0.758	-0.267	-3.455
H17	0.617	1.291	2.585
H18	-0.827	0.260	2.826
H19	0.617	1.291	-2.585
H20	-0.827	0.260	-2.826

Atom - Atom Distances (Å)

	C1	C2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5471	1.1163	1.5540	1.5540	2.6166	2.6166	2.2024	2.2129	2.2129	2.1855	2.1855	2.1762	2.1762	3.5683	3.5683	2.8717	2.9455	2.8717	2.9455
C2	1.5471		2.1681	2.5700	2.5700	3.1686	3.1686	1.1121	1.1082	1.1082	2.8020	2.8020	3.5135	3.5135	4.1827	4.1827	3.5350	2.9168	3.5350	2.9168
H3	1.1163	2.1681		2.1664	2.1664	2.7979	2.7979	3.1044	2.5285	2.5285	3.0887	3.0887	2.5277	2.5277	3.7980	3.7980	2.5976	3.2237	2.5976	3.2237
C4	1.5540	2.5700	2.1664		2.5487	1.5431	3.9563	2.8495	2.8302	3.5426	1.1140	2.8247	1.1123	2.6770	2.1992	4.7380	2.2037	2.2159	4.2463	4.3952
C5	1.5540	2.5700	2.1664	2.5487		3.9563	1.5431	2.8495	3.5426	2.8302	2.8247	1.1140	2.6770	1.1123	4.7380	2.1992	4.2463	4.3952	2.2037	2.2159
C6	2.6166	3.1686	2.7979	1.5431	3.9563		5.2070	3.5759	2.8419	4.1656	2.1838	4.3052	2.1714	4.1022	1.1093	6.1002	1.1110	1.1090	5.3057	5.5375
C7	2.6166	3.1686	2.7979	3.9563	1.5431	5.2070		3.5759	4.1656	2.8419	4.3052	2.1838	4.1022	2.1714	6.1002	1.1093	5.3057	5.5375	1.1110	1.1090
H8	2.2024	1.1121	3.1044	2.8495	2.8495	3.5759	3.5759		1.7916	1.7916	2.6252	2.6252	3.8212	3.8212	4.4278	4.4278	4.2084	3.2260	4.2084	3.2260
H9	2.2129	1.1082	2.5285	2.8302	3.5426	2.8419	4.1656	1.7916		1.7814	3.1557	3.8299	3.8630	4.3666	3.8659	5.2206	3.1239	2.2905	4.3552	3.9136
H10	2.2129	1.1082	2.5285	3.5426	2.8302	4.1656	2.8419	1.7916	1.7814		3.8299	3.1557	4.3666	3.8630	5.2206	3.8659	4.3552	3.9136	3.1239	2.2905
H11	2.1855	2.8020	3.0887	1.1140	2.8247	2.1838	4.3052	2.6252	3.1557	3.8299		2.6437	1.7759	3.0502	2.5415	4.9727	3.1174	2.5501	4.8357	4.6311
H12	2.1855	2.8020	3.0887	2.8247	1.1140	4.3052	2.1838	2.6252	3.8299	3.1557	2.6437		3.0502	1.7759	4.9727	2.5415	4.8357	4.6311	3.1174	2.5501
H13	2.1762	3.5135	2.5277	1.1123	2.6770	2.1714	4.1022	3.8212	3.8630	4.3666	1.7759	3.0502		2.3263	2.4854	4.7172	2.5620	3.1137	4.3115	4.7796
H14	2.1762	3.5135	2.5277	2.6770	1.1123	4.1022	2.1714	3.8212	4.3666	3.8630	3.0502	1.7759	2.3263		4.7172	2.4854	4.3115	4.7796	2.5620	3.1137
H15	3.5683	4.1827	3.7980	2.1992	4.7380	1.1093	6.1002	4.4278	3.8659	5.2206	2.5415	4.9727	2.4854	4.7172		6.9102	1.7901	1.7853	6.2390	6.4999
H16	3.5683	4.1827	3.7980	4.7380	2.1992	6.1002	1.1093	4.4278	5.2206	3.8659	4.9727	2.5415	4.7172	2.4854	6.9102		6.2390	6.4999	1.7901	1.7853
H17	2.8717	3.5350	2.5976	2.2037	4.2463	1.1110	5.3057	4.2084	3.1239	4.3552	3.1174	4.8357	2.5620	4.3115	1.7901	6.2390		1.7901	5.1693	5.6943
H18	2.9455	2.9168	3.2237	2.2159	4.3952	1.1090	5.5375	3.2260	2.2905	3.9136	2.5501	4.6311	3.1137	4.7796	1.7853	6.4999	1.7901		5.6943	5.6527
H19	2.8717	3.5350	2.5976	4.2463	2.2037	5.3057	1.1110	4.2084	4.3552	3.1239	4.8357	3.1174	4.3115	2.5620	6.2390	1.7901	5.1693	5.6943		1.7901
H20	2.9455	2.9168	3.2237	4.3952	2.2159	5.5375	1.1090	3.2260	3.9136	2.2905	4.6311	2.5501	4.7796	3.1137	6.4999	1.7853	5.6943	5.6527	1.7901

picture of Pentane, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.774	C1	C2	H9	111.834
C1	C2	H10	111.834	C1	C4	C6	115.317
C1	C4	H11	108.887	C1	C4	H13	108.273
C1	C5	C7	115.317	C1	C5	H12	108.887
C1	C5	H14	108.273	C2	C1	H3	107.892
C2	C1	C4	111.942	C2	C1	C5	111.942
H3	C1	C4	107.316	H3	C1	C5	107.316
C4	C1	C5	110.185	C4	C6	H15	110.960
C4	C6	H17	111.218	C4	C6	H18	112.303
C5	C7	H16	110.960	C5	C7	H19	111.218
C5	C7	H20	112.303	C6	C4	H11	109.483
C6	C4	H13	108.633	C7	C5	H12	109.483
C7	C5	H14	108.633	H8	C2	H9	107.595
H8	C2	H10	107.595	H9	C2	H10	106.979
H11	C4	H13	105.823	H12	C5	H14	105.823
H15	C6	H17	107.461	H15	C6	H18	107.178
H16	C7	H19	107.461	H16	C7	H20	107.178
H17	C6	H18	107.483	H19	C7	H20	107.483

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.068
2	C	0.056
3	H	-0.036
4	C	0.027
5	C	0.027
6	C	0.025
7	C	0.025
8	H	-0.000
9	H	-0.002
10	H	-0.002
11	H	-0.017
12	H	-0.017
13	H	-0.020
14	H	-0.020
15	H	-0.002
16	H	-0.002
17	H	0.003
18	H	0.009
19	H	0.003
20	H	0.009

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

	x	y	z	Total
	0.056	0.008	0.000	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.251	0.170	0.000
y	0.170	-42.209	0.000
z	0.000	0.000	-42.738

Traceless
	x	y	z
x	0.222	0.170	0.000
y	0.170	0.286	0.000
z	0.000	0.000	-0.508

Polar
3z²-r²	-1.016
x²-y²	-0.042
xy	0.170
xz	0.000
yz	0.000

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

	x	y	z
x	10.187	-0.245	0.000
y	-0.245	9.611	0.000
z	0.000	0.000	12.361

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)

using model chemistry: BLYP/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, 3-methyl-)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)