CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-236.870889
Energy at 298.15K	-236.886048
Nuclear repulsion energy	253.469441

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3004	44.83
2	A	3144	2998	34.41
3	A	3140	2995	51.50
4	A	3139	2994	65.44
5	A	3134	2989	59.75
6	A	3129	2984	7.39
7	A	3099	2956	32.64
8	A	3067	2925	13.55
9	A	3055	2914	30.83
10	A	3052	2911	31.13
11	A	3048	2907	60.26
12	A	3047	2906	17.68
13	A	3028	2887	27.19
14	A	3021	2881	7.50
15	A	1553	1481	19.14
16	A	1550	1478	2.38
17	A	1545	1474	5.66
18	A	1541	1470	11.58
19	A	1537	1466	2.17
20	A	1536	1465	2.72
21	A	1532	1461	1.01
22	A	1521	1450	0.33
23	A	1458	1390	9.50
24	A	1454	1387	3.37
25	A	1441	1374	9.62
26	A	1416	1351	3.26
27	A	1394	1330	3.87
28	A	1385	1321	1.68
29	A	1352	1289	0.38
30	A	1334	1272	0.28
31	A	1297	1237	1.49
32	A	1233	1176	0.89
33	A	1224	1168	3.60
34	A	1196	1141	2.86
35	A	1121	1069	1.22
36	A	1080	1030	1.03
37	A	1055	1006	0.48
38	A	997	951	2.16
39	A	992	946	3.08
40	A	954	910	2.89
41	A	927	884	1.14
42	A	888	847	1.81
43	A	836	798	0.88
44	A	766	730	4.08
45	A	451	430	0.12
46	A	440	420	0.19
47	A	379	361	0.12
48	A	333	317	0.02
49	A	255	243	0.01
50	A	242	231	0.01
51	A	234	223	0.01
52	A	184	175	0.04
53	A	114	109	0.01
54	A	77	73	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42038.0 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 40091.7 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 B1B95/6-31G

A	B	C
0.22113	0.05702	0.04903

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

Geometric Data calculated at B1B95/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.832	-0.217	0.144
H2	3.667	0.406	-0.189
H3	2.889	-0.297	1.235
H4	2.978	-1.221	-0.269
C5	-1.431	1.377	0.194
H6	-0.712	2.136	-0.126
H7	-2.421	1.685	-0.158
H8	-1.452	1.372	1.290
C9	1.487	0.364	-0.293
H10	1.388	1.382	0.103
H11	1.463	0.455	-1.387
C12	0.302	-0.490	0.164
H13	0.282	-0.529	1.264
C14	-1.071	-0.014	-0.339
H15	-1.021	0.042	-1.437
C16	-2.157	-1.028	0.036
H17	-1.928	-2.021	-0.363
H18	-2.240	-1.115	1.125
H19	-3.134	-0.723	-0.351
H20	0.461	-1.523	-0.176

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		1.0940	1.0952	1.0952	4.5515	4.2634	5.5948	4.7107	1.5288	2.1555	2.1611	2.5448	2.8025	3.9378	4.1728	5.0555	5.1158	5.2440	6.0084	2.7256
H2	1.0940		1.7686	1.7689	5.2035	4.7092	6.2206	5.4151	2.1824	2.4967	2.5088	3.5001	3.8004	4.7586	4.8647	6.0020	6.1015	6.2401	6.8965	3.7416
H3	1.0952	1.7686		1.7672	4.7482	4.5546	5.8361	4.6509	2.1760	2.5209	3.0778	2.8062	2.6172	4.2703	4.7476	5.2374	5.3600	5.1951	6.2431	3.0638
H4	1.0952	1.7689	1.7672		5.1382	4.9913	6.1323	5.3646	2.1763	3.0732	2.5208	2.8079	3.1778	4.2253	4.3533	5.1477	4.9720	5.4026	6.1334	2.5369
C5	4.5515	5.2035	4.7482	5.1382		1.0936	1.0947	1.0966	3.1269	2.8199	3.4239	2.5468	2.7763	1.5325	2.1467	2.5165	3.4788	2.7806	2.7581	3.4815
H6	4.2634	4.7092	4.5546	4.9913	1.0936		1.7672	1.7713	2.8297	2.2431	3.0248	2.8301	3.1658	2.1908	2.4897	3.4821	4.3382	3.8044	3.7541	3.8429
H7	5.5948	6.2206	5.8361	6.1323	1.0947	1.7672		1.7701	4.1274	3.8292	4.2554	3.4994	3.7716	2.1780	2.5091	2.7325	3.7445	3.0854	2.5191	4.3120
H8	4.7107	5.4151	4.6509	5.3646	1.0966	1.7713	1.7701		3.4870	3.0775	4.0626	2.7943	2.5725	2.1729	3.0646	2.7978	3.8043	2.6140	3.1484	3.7664
C9	1.5288	2.1824	2.1760	2.1763	3.1269	2.8297	4.1274	3.4870		1.0965	1.0984	1.5308	2.1616	2.5864	2.7757	3.9149	4.1668	4.2540	4.7485	2.1513
H10	2.1555	2.4967	2.5209	3.0732	2.8199	2.2431	3.8292	3.0775	1.0965		1.7565	2.1645	2.4938	2.8615	3.1571	4.2865	4.7742	4.5213	5.0086	3.0616
H11	2.1611	2.5088	3.0778	2.5208	3.4239	3.0248	4.2554	4.0626	1.0984	1.7565		2.1559	3.0642	2.7818	2.5185	4.1628	4.3222	4.7429	4.8581	2.5264
C12	2.5448	3.5001	2.8062	2.8079	2.5468	2.8301	3.4994	2.7943	1.5308	2.1645	2.1559		1.1003	1.5374	2.1442	2.5203	2.7564	2.7890	3.4827	1.0992
H13	2.8025	3.8004	2.6172	3.1778	2.7763	3.1658	3.7716	2.5725	2.1616	2.4938	3.0642	1.1003		2.1595	3.0525	2.7757	3.1241	2.5933	3.7838	1.7588
C14	3.9378	4.7586	4.2703	4.2253	1.5325	2.1908	2.1780	2.1729	2.5864	2.8615	2.7818	1.5374	2.1595		1.1006	1.5322	2.1824	2.1737	2.1822	2.1557
H15	4.1728	4.8647	4.7476	4.3533	2.1467	2.4897	2.5091	3.0646	2.7757	3.1571	2.5185	2.1442	3.0525	1.1006		2.1462	2.4969	3.0651	2.4969	2.4969
C16	5.0555	6.0020	5.2374	5.1477	2.5165	3.4821	2.7325	2.7978	3.9149	4.2865	4.1628	2.5203	2.7757	1.5322	2.1462		1.0948	1.0963	1.0946	2.6725
H17	5.1158	6.1015	5.3600	4.9720	3.4788	4.3382	3.7445	3.8043	4.1668	4.7742	4.3222	2.7564	3.1241	2.1824	2.4969	1.0948		1.7707	1.7721	2.4477
H18	5.2440	6.2401	5.1951	5.4026	2.7806	3.8044	3.0854	2.6140	4.2540	4.5213	4.7429	2.7890	2.5933	2.1737	3.0651	1.0963	1.7707		1.7699	3.0261
H19	6.0084	6.8965	6.2431	6.1334	2.7581	3.7541	2.5191	3.1484	4.7485	5.0086	4.8581	3.4827	3.7838	2.1822	2.4969	1.0946	1.7721	1.7699		3.6874
H20	2.7256	3.7416	3.0638	2.5369	3.4815	3.8429	4.3120	3.7664	2.1513	3.0616	2.5264	1.0992	1.7588	2.1557	2.4969	2.6725	2.4477	3.0261	3.6874

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	109.276	C1	C9	H11	109.600
C1	C9	C12	112.558	H2	C1	H3	107.782
H2	C1	H4	107.806	H2	C1	C9	111.557
H3	C1	H4	107.568	H3	C1	C9	110.968
H4	C1	C9	110.988	C5	C14	C12	112.120
C5	C14	H15	108.107	C5	C14	C16	110.397
H6	C5	H7	107.713	H6	C5	H8	107.946
H6	C5	C14	111.993	H7	C5	H8	107.753
H7	C5	C14	110.896	H8	C5	C14	110.379
C9	C12	H13	109.394	C9	C12	C14	114.909
C9	C12	H20	108.654	H10	C9	H11	106.316
H10	C9	C12	109.844	H11	C9	C12	109.055
C12	C14	H15	107.590	C12	C14	C16	110.385
H13	C12	C14	108.782	H13	C12	H20	106.196
C14	C12	H20	108.550	C14	C16	H17	111.268
C14	C16	H18	110.486	C14	C16	H19	111.260
H15	C14	C16	108.091	H17	C16	H18	107.831
H17	C16	H19	108.077	H18	C16	H19	107.774

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.457
2	H	0.150
3	H	0.150
4	H	0.150
5	C	-0.447
6	H	0.152
7	H	0.148
8	H	0.145
9	C	-0.296
10	H	0.151
11	H	0.146
12	C	-0.259
13	H	0.137
14	C	-0.150
15	H	0.144
16	C	-0.444
17	H	0.147
18	H	0.146
19	H	0.147
20	H	0.140

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

	x	y	z	Total
	0.017	0.029	-0.065	0.073
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.674	0.041	0.047
y	0.041	-41.511	0.134
z	0.047	0.134	-41.095

Traceless
	x	y	z
x	-0.372	0.041	0.047
y	0.041	-0.126	0.134
z	0.047	0.134	0.497

Polar
3z²-r²	0.995
x²-y²	-0.164
xy	0.041
xz	0.047
yz	0.134

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

	x	y	z
x	10.768	0.010	-0.004
y	0.010	9.180	0.008
z	-0.004	0.008	8.625

<r²> (average value of r²) Å²

<r²>	252.031
(<r²>)^1/2	15.875

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

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

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