CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-42.292814
Energy at 298.15K	-42.307852
Nuclear repulsion energy	144.914020

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	2993	71.69
2	A	3063	2985	106.34
3	A	3062	2984	149.94
4	A	3061	2983	78.95
5	A	3057	2979	34.57
6	A	3048	2971	6.39
7	A	3024	2947	32.38
8	A	2994	2918	10.54
9	A	2977	2901	6.46
10	A	2975	2899	51.79
11	A	2972	2897	105.83
12	A	2969	2893	40.58
13	A	2955	2880	28.32
14	A	2949	2874	8.51
15	A	1534	1495	16.01
16	A	1530	1491	5.34
17	A	1525	1486	4.53
18	A	1522	1483	10.45
19	A	1518	1479	0.61
20	A	1517	1478	2.82
21	A	1513	1475	0.81
22	A	1504	1465	0.31
23	A	1434	1398	8.25
24	A	1430	1393	3.35
25	A	1416	1380	9.87
26	A	1391	1356	3.04
27	A	1369	1334	4.24
28	A	1360	1325	1.15
29	A	1326	1292	0.43
30	A	1309	1276	0.71
31	A	1273	1240	1.51
32	A	1208	1177	0.32
33	A	1197	1167	4.52
34	A	1168	1138	3.17
35	A	1086	1058	1.00
36	A	1049	1022	0.34
37	A	1030	1003	0.47
38	A	972	947	1.33
39	A	963	939	2.36
40	A	934	910	2.14
41	A	896	873	1.08
42	A	869	847	1.01
43	A	808	787	0.53
44	A	750	731	3.33
45	A	443	432	0.10
46	A	436	425	0.16
47	A	374	364	0.13
48	A	313	305	0.01
49	A	245	238	0.01
50	A	235	229	0.01
51	A	216	210	0.01
52	A	177	173	0.02
53	A	108	105	0.02
54	A	75	73	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41098.5 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 40050.5 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 B3LYP/CEP-121G

A	B	C
0.21559	0.05522	0.04751

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.877	-0.215	0.146
H2	3.713	0.407	-0.203
H3	2.935	-0.272	1.242
H4	3.026	-1.230	-0.249
C5	-1.472	1.393	0.194
H6	-0.761	2.165	-0.127
H7	-2.468	1.690	-0.164
H8	-1.498	1.393	1.294
C9	1.513	0.367	-0.310
H10	1.418	1.397	0.065
H11	1.493	0.433	-1.411
C12	0.307	-0.487	0.169
H13	0.293	-0.510	1.273
C14	-1.088	-0.014	-0.345
H15	-1.037	0.045	-1.446
C16	-2.184	-1.053	0.025
H17	-1.946	-2.046	-0.383
H18	-2.275	-1.152	1.117
H19	-3.166	-0.752	-0.367
H20	0.465	-1.529	-0.158

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		1.0989	1.0997	1.0997	4.6370	4.3554	5.6827	4.8008	1.5514	2.1755	2.1810	2.5843	2.8348	4.0003	4.2330	5.1312	5.1855	5.3261	6.0881	2.7635
H2	1.0989		1.7763	1.7765	5.2931	4.8073	6.3131	5.5111	2.2032	2.5140	2.5273	3.5412	3.8364	4.8219	4.9233	6.0795	6.1702	6.3274	6.9779	3.7817
H3	1.0997	1.7763		1.7751	4.8264	4.6336	5.9178	4.7359	2.2003	2.5442	3.1007	2.8466	2.6529	4.3324	4.8066	5.3192	5.4413	5.2854	6.3276	3.1051
H4	1.0997	1.7765	1.7751		5.2260	5.0874	6.2224	5.4529	2.2009	3.0962	2.5429	2.8494	3.2104	4.2911	4.4233	5.2200	5.0397	5.4749	6.2112	2.5800
C5	4.6370	5.2931	4.8264	5.2260		1.0978	1.0992	1.1010	3.1966	2.8926	3.5057	2.5888	2.8108	1.5551	2.1671	2.5535	3.5191	2.8246	2.7903	3.5232
H6	4.3554	4.8073	4.6336	5.0874	1.0978		1.7731	1.7774	2.9046	2.3177	3.1190	2.8745	3.1974	2.2148	2.5125	3.5226	4.3822	3.8535	3.7888	3.8920
H7	5.6827	6.3131	5.9178	6.2224	1.0992	1.7731		1.7767	4.1977	3.9036	4.3389	3.5429	3.8113	2.2001	2.5292	2.7642	3.7783	3.1238	2.5477	4.3543
H8	4.8008	5.5111	4.7359	5.4529	1.1010	1.7774	1.7767		3.5632	3.1644	4.1460	2.8394	2.6133	2.1992	3.0891	2.8404	3.8527	2.6677	3.1852	3.8082
C9	1.5514	2.2032	2.2003	2.2009	3.1966	2.9046	4.1977	3.5632		1.1002	1.1025	1.5537	2.1829	2.6292	2.8098	3.9745	4.2176	4.3241	4.8111	2.1714
H10	2.1755	2.5140	2.5442	3.0962	2.8926	2.3177	3.9036	3.1644	1.1002		1.7639	2.1894	2.5217	2.9048	3.1835	4.3561	4.8336	4.6090	5.0806	3.0847
H11	2.1810	2.5273	3.1007	2.5429	3.5057	3.1190	4.3389	4.1460	1.1025	1.7639		2.1798	3.0878	2.8288	2.5600	4.2185	4.3623	4.8073	4.9197	2.5450
C12	2.5843	3.5412	2.8466	2.8494	2.5888	2.8745	3.5429	2.8394	1.5537	2.1894	2.1798		1.1042	1.5603	2.1678	2.5586	2.7945	2.8302	3.5240	1.1030
H13	2.8348	3.8364	2.6529	3.2104	2.8108	3.1974	3.8113	2.6133	2.1829	2.5217	3.0878	1.1042		2.1839	3.0775	2.8262	3.1803	2.6518	3.8354	1.7655
C14	4.0003	4.8219	4.3324	4.2911	1.5551	2.2148	2.2001	2.1992	2.6292	2.9048	2.8288	1.5603	2.1839		1.1045	1.5547	2.2054	2.2005	2.2049	2.1771
H15	4.2330	4.9233	4.8066	4.4233	2.1671	2.5125	2.5292	3.0891	2.8098	3.1835	2.5600	2.1678	3.0775	1.1045		2.1652	2.5156	3.0889	2.5167	2.5280
C16	5.1312	6.0795	5.3192	5.2200	2.5535	3.5226	2.7642	2.8404	3.9745	4.3561	4.2185	2.5586	2.8262	1.5547	2.1652		1.0994	1.1007	1.0993	2.6973
H17	5.1855	6.1702	5.4413	5.0397	3.5191	4.3822	3.7783	3.8527	4.2176	4.8336	4.3623	2.7945	3.1803	2.2054	2.5156	1.0994		1.7774	1.7783	2.4755
H18	5.3261	6.3274	5.2854	5.4749	2.8246	3.8535	3.1238	2.6677	4.3241	4.6090	4.8073	2.8302	2.6518	2.2005	3.0889	1.1007	1.7774		1.7768	3.0458
H19	6.0881	6.9779	6.3276	6.2112	2.7903	3.7888	2.5477	3.1852	4.8111	5.0806	4.9197	3.5240	3.8354	2.2049	2.5167	1.0993	1.7783	1.7768		3.7185
H20	2.7635	3.7817	3.1051	2.5800	3.5232	3.8920	4.3543	3.8082	2.1714	3.0847	2.5450	1.1030	1.7655	2.1771	2.5280	2.6973	2.4755	3.0458	3.7185

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	109.074	C1	C9	H11	109.369
C1	C9	C12	112.673	H2	C1	H3	107.790
H2	C1	H4	107.802	H2	C1	C9	111.326
H3	C1	H4	107.621	H3	C1	C9	111.044
H4	C1	C9	111.090	C5	C14	C12	112.402
C5	C14	H15	107.944	C5	C14	C16	110.399
H6	C5	H7	107.617	H6	C5	H8	107.873
H6	C5	C14	112.054	H7	C5	H8	107.703
H7	C5	C14	110.800	H8	C5	C14	110.620
C9	C12	H13	109.260	C9	C12	C14	115.197
C9	C12	H20	108.445	H10	C9	H11	106.412
H10	C9	C12	109.995	H11	C9	C12	109.123
C12	C14	H15	107.650	C12	C14	C16	110.446
H13	C12	C14	108.893	H13	C12	H20	106.232
C14	C12	H20	108.439	C14	C16	H17	111.237
C14	C16	H18	110.774	C14	C16	H19	111.199
H15	C14	C16	107.821	H17	C16	H18	107.782
H17	C16	H19	107.959	H18	C16	H19	107.736

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.479
2	H	0.145
3	H	0.139
4	H	0.139
5	C	-0.519
6	H	0.149
7	H	0.139
8	H	0.135
9	C	-0.209
10	H	0.128
11	H	0.122
12	C	-0.251
13	H	0.108
14	C	0.107
15	H	0.108
16	C	-0.497
17	H	0.141
18	H	0.135
19	H	0.142
20	H	0.117

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

	x	y	z	Total
	0.025	0.044	-0.105	0.117
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.000	0.076	0.062
y	0.076	-42.649	0.226
z	0.062	0.226	-41.983

Traceless
	x	y	z
x	-0.684	0.076	0.062
y	0.076	-0.158	0.226
z	0.062	0.226	0.842

Polar
3z²-r²	1.684
x²-y²	-0.351
xy	0.076
xz	0.062
yz	0.226

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

	x	y	z
x	12.156	0.022	0.007
y	0.022	10.426	-0.040
z	0.007	-0.040	9.765

<r²> (average value of r²) Å²

<r²>	214.538
(<r²>)^1/2	14.647

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

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