CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-236.947309
Energy at 298.15K	-236.962467
Nuclear repulsion energy	252.645190

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3006	44.80
2	A	3132	2999	41.12
3	A	3130	2997	50.26
4	A	3128	2996	83.18
5	A	3124	2992	48.83
6	A	3118	2986	5.24
7	A	3087	2956	35.48
8	A	3056	2927	10.38
9	A	3045	2916	24.81
10	A	3043	2915	40.42
11	A	3039	2910	45.74
12	A	3036	2908	38.26
13	A	3017	2889	26.06
14	A	3010	2882	6.22
15	A	1553	1488	18.49
16	A	1549	1484	4.08
17	A	1546	1481	5.36
18	A	1543	1478	12.30
19	A	1538	1473	0.77
20	A	1537	1472	2.90
21	A	1533	1468	0.76
22	A	1522	1457	0.36
23	A	1460	1398	8.77
24	A	1456	1394	3.48
25	A	1440	1379	10.62
26	A	1414	1354	2.89
27	A	1395	1336	4.12
28	A	1388	1329	1.51
29	A	1353	1295	0.23
30	A	1337	1280	0.25
31	A	1299	1244	1.62
32	A	1233	1181	0.97
33	A	1223	1171	4.50
34	A	1195	1144	3.21
35	A	1114	1067	1.54
36	A	1076	1030	0.87
37	A	1056	1011	0.73
38	A	996	954	2.03
39	A	988	946	2.94
40	A	956	916	3.31
41	A	923	884	1.01
42	A	891	853	1.79
43	A	834	799	0.85
44	A	767	734	4.49
45	A	454	435	0.10
46	A	450	431	0.34
47	A	385	369	0.13
48	A	324	311	0.04
49	A	255	244	0.01
50	A	245	235	0.01
51	A	226	217	0.02
52	A	182	175	0.04
53	A	113	109	0.01
54	A	78	75	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41964.3 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 40189.3 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 B3PW91/6-31G

A	B	C
0.21976	0.05651	0.04864

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.844	-0.213	0.150
H2	3.680	0.404	-0.199
H3	2.900	-0.264	1.245
H4	2.993	-1.229	-0.237
C5	-1.447	1.380	0.196
H6	-0.730	2.146	-0.119
H7	-2.437	1.684	-0.165
H8	-1.478	1.377	1.294
C9	1.496	0.359	-0.305
H10	1.398	1.388	0.064
H11	1.477	0.422	-1.404
C12	0.305	-0.484	0.170
H13	0.290	-0.508	1.272
C14	-1.074	-0.013	-0.336
H15	-1.023	0.045	-1.436
C16	-2.160	-1.036	0.033
H17	-1.926	-2.028	-0.372
H18	-2.247	-1.132	1.124
H19	-3.139	-0.733	-0.355
H20	0.459	-1.524	-0.157

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		1.0961	1.0972	1.0972	4.5767	4.2900	5.6195	4.7448	1.5327	2.1590	2.1645	2.5535	2.8043	3.9529	4.1873	5.0720	5.1304	5.2641	6.0270	2.7386
H2	1.0961		1.7715	1.7717	5.2333	4.7415	6.2488	5.4567	2.1863	2.4990	2.5105	3.5094	3.8056	4.7740	4.8759	6.0189	6.1133	6.2640	6.9151	3.7539
H3	1.0972	1.7715		1.7704	4.7640	4.5652	5.8533	4.6758	2.1818	2.5257	3.0837	2.8178	2.6213	4.2843	4.7615	5.2598	5.3872	5.2215	6.2655	3.0840
H4	1.0972	1.7717	1.7704		5.1672	5.0255	6.1616	5.3964	2.1823	3.0793	2.5264	2.8187	3.1776	4.2458	4.3801	5.1632	4.9855	5.4147	6.1533	2.5520
C5	4.5767	5.2333	4.7640	5.1672		1.0954	1.0967	1.0983	3.1554	2.8474	3.4679	2.5580	2.7819	1.5368	2.1506	2.5243	3.4881	2.7945	2.7632	3.4917
H6	4.2900	4.7415	4.5652	5.0255	1.0954		1.7689	1.7738	2.8608	2.2657	3.0809	2.8408	3.1650	2.1968	2.4968	3.4917	4.3492	3.8195	3.7619	3.8580
H7	5.6195	6.2488	5.8533	6.1616	1.0967	1.7689		1.7725	4.1527	3.8525	4.2947	3.5111	3.7823	2.1829	2.5099	2.7412	3.7525	3.1022	2.5246	4.3219
H8	4.7448	5.4567	4.6758	5.3964	1.0983	1.7738	1.7725		3.5274	3.1274	4.1137	2.8119	2.5851	2.1799	3.0715	2.8070	3.8176	2.6299	3.1522	3.7785
C9	1.5327	2.1863	2.1818	2.1823	3.1554	2.8608	4.1527	3.5274		1.0985	1.1004	1.5351	2.1663	2.5975	2.7792	3.9278	4.1732	4.2754	4.7630	2.1548
H10	2.1590	2.4990	2.5257	3.0793	2.8474	2.2657	3.8525	3.1274	1.0985		1.7594	2.1707	2.5060	2.8694	3.1489	4.3050	4.7865	4.5561	5.0262	3.0680
H11	2.1645	2.5105	3.0837	2.5264	3.4679	3.0809	4.2947	4.1137	1.1004	1.7594		2.1616	3.0711	2.7999	2.5288	4.1736	4.3186	4.7617	4.8732	2.5258
C12	2.5535	3.5094	2.8178	2.8187	2.5580	2.8408	3.5111	2.8119	1.5351	2.1707	2.1616		1.1021	1.5424	2.1497	2.5291	2.7667	2.8003	3.4928	1.1011
H13	2.8043	3.8056	2.6213	3.1776	2.7819	3.1650	3.7823	2.5851	2.1663	2.5060	3.0711	1.1021		2.1658	3.0596	2.7955	3.1505	2.6173	3.8027	1.7610
C14	3.9529	4.7740	4.2843	4.2458	1.5368	2.1968	2.1829	2.1799	2.5975	2.8694	2.7999	1.5424	2.1658		1.1028	1.5367	2.1881	2.1812	2.1874	2.1604
H15	4.1873	4.8759	4.7615	4.3801	2.1506	2.4968	2.5099	3.0715	2.7792	3.1489	2.5288	2.1497	3.0596	1.1028		2.1491	2.4986	3.0715	2.5005	2.5090
C16	5.0720	6.0189	5.2598	5.1632	2.5243	3.4917	2.7412	2.8070	3.9278	4.3050	4.1736	2.5291	2.7955	1.5367	2.1491		1.0967	1.0981	1.0966	2.6709
H17	5.1304	6.1133	5.3872	4.9855	3.4881	4.3492	3.7525	3.8176	4.1732	4.7865	4.3186	2.7667	3.1505	2.1881	2.4986	1.0967		1.7734	1.7742	2.4477
H18	5.2641	6.2640	5.2215	5.4147	2.7945	3.8195	3.1022	2.6299	4.2754	4.5561	4.7617	2.8003	2.6173	2.1812	3.0715	1.0981	1.7734		1.7725	3.0199
H19	6.0270	6.9151	6.2655	6.1533	2.7632	3.7619	2.5246	3.1522	4.7630	5.0262	4.8732	3.4928	3.8027	2.1874	2.5005	1.0966	1.7742	1.7725		3.6899
H20	2.7386	3.7539	3.0840	2.5520	3.4917	3.8580	4.3219	3.7785	2.1548	3.0680	2.5258	1.1011	1.7610	2.1604	2.5090	2.6709	2.4477	3.0199	3.6899

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	109.168	C1	C9	H11	109.483
C1	C9	C12	112.688	H2	C1	H3	107.743
H2	C1	H4	107.761	H2	C1	C9	111.465
H3	C1	H4	107.574	H3	C1	C9	111.043
H4	C1	C9	111.079	C5	C14	C12	112.347
C5	C14	H15	107.992	C5	C14	C16	110.432
H6	C5	H7	107.601	H6	C5	H8	107.915
H6	C5	C14	112.055	H7	C5	H8	107.704
H7	C5	C14	110.863	H8	C5	C14	110.531
C9	C12	H13	109.362	C9	C12	C14	115.137
C9	C12	H20	108.532	H10	C9	H11	106.287
H10	C9	C12	109.917	H11	C9	C12	109.095
C12	C14	H15	107.553	C12	C14	C16	110.451
H13	C12	C14	108.826	H13	C12	H20	106.133
C14	C12	H20	108.472	C14	C16	H17	111.282
C14	C16	H18	110.655	C14	C16	H19	111.240
H15	C14	C16	107.891	H17	C16	H18	107.798
H17	C16	H19	107.978	H18	C16	H19	107.735

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.478
2	H	0.155
3	H	0.156
4	H	0.156
5	C	-0.469
6	H	0.158
7	H	0.154
8	H	0.151
9	C	-0.303
10	H	0.156
11	H	0.150
12	C	-0.270
13	H	0.142
14	C	-0.143
15	H	0.148
16	C	-0.467
17	H	0.153
18	H	0.152
19	H	0.153
20	H	0.145

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

	x	y	z	Total
	0.015	0.028	-0.063	0.070
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.674	0.039	0.040
y	0.039	-41.471	0.133
z	0.040	0.133	-41.062

Traceless
	x	y	z
x	-0.408	0.039	0.040
y	0.039	-0.103	0.133
z	0.040	0.133	0.511

Polar
3z²-r²	1.021
x²-y²	-0.203
xy	0.039
xz	0.040
yz	0.133

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>	253.857
(<r²>)^1/2	15.933

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

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

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