CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-236.968235
Energy at 298.15K	-236.983303
Nuclear repulsion energy	254.483824

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	2996	49.47
2	A	3118	2989	39.35
3	A	3115	2986	54.77
4	A	3113	2984	81.33
5	A	3109	2980	69.17
6	A	3104	2975	7.71
7	A	3079	2952	29.80
8	A	3050	2923	16.54
9	A	3043	2917	38.03
10	A	3040	2914	36.50
11	A	3036	2910	61.39
12	A	3035	2910	16.07
13	A	3018	2893	23.98
14	A	3011	2886	5.99
15	A	1527	1464	18.02
16	A	1520	1457	4.46
17	A	1517	1454	4.04
18	A	1513	1450	12.62
19	A	1507	1445	2.90
20	A	1504	1441	1.12
21	A	1501	1438	0.61
22	A	1486	1424	0.23
23	A	1425	1366	7.06
24	A	1420	1361	4.88
25	A	1408	1350	7.79
26	A	1407	1349	4.52
27	A	1375	1318	1.72
28	A	1357	1301	0.45
29	A	1339	1284	0.58
30	A	1302	1248	0.26
31	A	1274	1222	1.62
32	A	1204	1154	1.18
33	A	1201	1151	1.46
34	A	1176	1127	2.00
35	A	1099	1054	0.52
36	A	1066	1022	0.42
37	A	1032	989	0.14
38	A	979	939	3.57
39	A	972	932	0.43
40	A	926	888	1.96
41	A	913	875	0.55
42	A	863	827	1.17
43	A	828	794	0.62
44	A	741	711	2.94
45	A	444	426	0.04
46	A	430	412	0.11
47	A	374	358	0.12
48	A	324	311	0.01
49	A	256	245	0.00
50	A	245	235	0.00
51	A	235	225	0.00
52	A	178	171	0.00
53	A	114	109	0.02
54	A	76	73	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41526.4 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 39807.2 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 B1B95/6-311G*

A	B	C
0.22293	0.05756	0.04942

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.819	-0.221	0.136
H2	3.654	0.410	-0.175
H3	2.884	-0.341	1.220
H4	2.969	-1.208	-0.310
C5	-1.426	1.369	0.189
H6	-0.723	2.134	-0.145
H7	-2.421	1.672	-0.144
H8	-1.430	1.377	1.284
C9	1.481	0.373	-0.274
H10	1.387	1.376	0.152
H11	1.454	0.503	-1.362
C12	0.300	-0.488	0.157
H13	0.278	-0.553	1.253
C14	-1.067	-0.015	-0.339
H15	-1.022	0.040	-1.434
C16	-2.145	-1.024	0.038
H17	-1.918	-2.018	-0.355
H18	-2.233	-1.112	1.124
H19	-3.123	-0.729	-0.348
H20	0.465	-1.512	-0.198

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		1.0918	1.0929	1.0929	4.5333	4.2636	5.5787	4.6825	1.5210	2.1459	2.1523	2.5330	2.7955	3.9201	4.1583	5.0294	5.0908	5.2246	5.9833	2.7060
H2	1.0918		1.7619	1.7623	5.1820	4.7047	6.2044	5.3763	2.1759	2.4860	2.5016	3.4874	3.7896	4.7424	4.8569	5.9771	6.0811	6.2178	6.8739	3.7239
H3	1.0929	1.7619		1.7607	4.7495	4.5830	5.8354	4.6434	2.1708	2.5165	3.0701	2.7975	2.6145	4.2592	4.7381	5.2105	5.3249	5.1753	6.2200	3.0388
H4	1.0929	1.7623	1.7607		5.1187	4.9830	6.1131	5.3450	2.1715	3.0650	2.5156	2.8031	3.1799	4.2080	4.3302	5.1285	4.9542	5.3969	6.1106	2.5251
C5	4.5333	5.1820	4.7495	5.1187		1.0912	1.0924	1.0945	3.1068	2.8126	3.3835	2.5353	2.7794	1.5245	2.1365	2.5036	3.4661	2.7714	2.7512	3.4677
H6	4.2636	4.7047	4.5830	4.9830	1.0912		1.7593	1.7645	2.8242	2.2617	2.9806	2.8311	3.1899	2.1856	2.4774	3.4686	4.3265	3.7985	3.7411	3.8357
H7	5.5787	6.2044	5.8354	6.1131	1.0924	1.7593		1.7629	4.1140	3.8304	4.2266	3.4871	3.7660	2.1724	2.5068	2.7166	3.7305	3.0650	2.5095	4.2976
H8	4.6825	5.3763	4.6434	5.3450	1.0945	1.7645	1.7629		3.4502	3.0354	4.0099	2.7822	2.5769	2.1686	3.0563	2.7983	3.8018	2.6201	3.1566	3.7593
C9	1.5210	2.1759	2.1708	2.1715	3.1068	2.8242	4.1140	3.4502		1.0939	1.0960	1.5229	2.1525	2.5773	2.7786	3.8976	4.1567	4.2369	4.7339	2.1429
H10	2.1459	2.4860	2.5165	3.0650	2.8126	2.2617	3.8304	3.0354	1.0939		1.7490	2.1575	2.4823	2.8628	3.1786	4.2716	4.7649	4.4989	5.0017	3.0523
H11	2.1523	2.5016	3.0701	2.5156	3.3835	2.9806	4.2266	4.0099	1.0960	1.7490		2.1490	3.0549	2.7691	2.5199	4.1521	4.3292	4.7311	4.8466	2.5286
C12	2.5330	3.4874	2.7975	2.8031	2.5353	2.8311	3.4871	2.7822	1.5229	2.1575	2.1490		1.0979	1.5288	2.1354	2.5060	2.7437	2.7828	3.4686	1.0966
H13	2.7955	3.7896	2.6145	3.1799	2.7794	3.1899	3.7660	2.5769	2.1525	2.4823	3.0549	1.0979		2.1514	3.0433	2.7509	3.0915	2.5757	3.7629	1.7492
C14	3.9201	4.7424	4.2592	4.2080	1.5245	2.1856	2.1724	2.1686	2.5773	2.8628	2.7691	1.5288	2.1514		1.0980	1.5238	2.1767	2.1689	2.1765	2.1460
H15	4.1583	4.8569	4.7381	4.3302	2.1365	2.4774	2.5068	3.0563	2.7786	3.1786	2.5199	2.1354	3.0433	1.0980		2.1353	2.4912	3.0563	2.4866	2.4800
C16	5.0294	5.9771	5.2105	5.1285	2.5036	3.4686	2.7166	2.7983	3.8976	4.2716	4.1521	2.5060	2.7509	1.5238	2.1353		1.0925	1.0940	1.0924	2.6649
H17	5.0908	6.0811	5.3249	4.9542	3.4661	4.3265	3.7305	3.8018	4.1567	4.7649	4.3292	2.7437	3.0915	2.1767	2.4912	1.0925		1.7636	1.7648	2.4412
H18	5.2246	6.2178	5.1753	5.3969	2.7714	3.7985	3.0650	2.6201	4.2369	4.4989	4.7311	2.7828	2.5757	2.1689	3.0563	1.0940	1.7636		1.7629	3.0310
H19	5.9833	6.8739	6.2200	6.1106	2.7512	3.7411	2.5095	3.1566	4.7339	5.0017	4.8466	3.4686	3.7629	2.1765	2.4866	1.0924	1.7648	1.7629		3.6752
H20	2.7060	3.7239	3.0388	2.5251	3.4677	3.8357	4.2976	3.7593	2.1429	3.0523	2.5286	1.0966	1.7492	2.1460	2.4800	2.6649	2.4412	3.0310	3.6752

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	109.203	C1	C9	H11	109.587
C1	C9	C12	112.640	H2	C1	H3	107.512
H2	C1	H4	107.538	H2	C1	C9	111.721
H3	C1	H4	107.319	H3	C1	C9	111.236
H4	C1	C9	111.295	C5	C14	C12	112.270
C5	C14	H15	108.008	C5	C14	C16	110.434
H6	C5	H7	107.352	H6	C5	H8	107.665
H6	C5	C14	112.292	H7	C5	H8	107.436
H7	C5	C14	111.153	H8	C5	C14	110.725
C9	C12	H13	109.363	C9	C12	C14	115.247
C9	C12	H20	108.692	H10	C9	H11	106.004
H10	C9	C12	109.989	H11	C9	C12	109.200
C12	C14	H15	107.637	C12	C14	C16	110.360
H13	C12	C14	108.870	H13	C12	H20	105.708
C14	C12	H20	108.534	C14	C16	H17	111.545
C14	C16	H18	110.824	C14	C16	H19	111.533
H15	C14	C16	107.968	H17	C16	H18	107.525
H17	C16	H19	107.744	H18	C16	H19	107.472

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.642
2	H	0.218
3	H	0.215
4	H	0.215
5	C	-0.638
6	H	0.225
7	H	0.218
8	H	0.212
9	C	-0.437
10	H	0.220
11	H	0.212
12	C	-0.408
13	H	0.208
14	C	-0.255
15	H	0.210
16	C	-0.632
17	H	0.217
18	H	0.212
19	H	0.217
20	H	0.213

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

	x	y	z	Total
	0.022	0.043	-0.118	0.127
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.647	0.089	0.083
y	0.089	-42.310	0.214
z	0.083	0.214	-41.572

Traceless
	x	y	z
x	-0.706	0.089	0.083
y	0.089	-0.201	0.214
z	0.083	0.214	0.907

Polar
3z²-r²	1.813
x²-y²	-0.337
xy	0.089
xz	0.083
yz	0.214

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

	x	y	z
x	11.832	0.013	0.012
y	0.013	10.083	-0.046
z	0.012	-0.046	9.291

<r²> (average value of r²) Å²

<r²>	250.813
(<r²>)^1/2	15.837

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

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

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