CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-236.750391
Energy at 298.15K	-236.765494
HF Energy	-236.489262
Nuclear repulsion energy	256.051977

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	2999	81.01
2	A'	3146	2986	83.39
3	A'	3145	2985	14.48
4	A'	3097	2939	54.07
5	A'	3079	2922	9.40
6	A'	3073	2917	20.61
7	A'	3057	2901	65.51
8	A'	3026	2872	12.80
9	A'	1568	1489	5.03
10	A'	1558	1479	8.19
11	A'	1547	1468	10.34
12	A'	1539	1461	0.92
13	A'	1462	1388	2.29
14	A'	1458	1384	5.02
15	A'	1414	1343	1.38
16	A'	1405	1334	0.33
17	A'	1338	1270	1.35
18	A'	1232	1169	0.08
19	A'	1202	1141	0.83
20	A'	1089	1034	0.04
21	A'	997	947	1.53
22	A'	981	931	2.22
23	A'	839	796	1.16
24	A'	782	743	3.39
25	A'	444	421	0.16
26	A'	394	374	0.12
27	A'	234	223	0.02
28	A'	204	194	0.00
29	A'	84	79	0.00
30	A"	3165	3004	17.45
31	A"	3153	2993	23.95
32	A"	3146	2986	19.82
33	A"	3087	2931	0.34
34	A"	3077	2921	39.16
35	A"	3050	2895	0.68
36	A"	1558	1479	4.32
37	A"	1551	1472	0.03
38	A"	1549	1470	1.27
39	A"	1529	1452	0.02
40	A"	1457	1383	2.25
41	A"	1426	1353	0.36
42	A"	1344	1275	1.56
43	A"	1309	1243	3.04
44	A"	1203	1142	5.71
45	A"	1082	1027	1.97
46	A"	1056	1002	0.02
47	A"	1014	962	6.18
48	A"	905	859	0.02
49	A"	786	746	0.21
50	A"	461	437	0.21
51	A"	327	311	0.02
52	A"	276	262	0.02
53	A"	216	205	0.05
54	A"	80	76	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42178.9 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 40036.2 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 B2PLYP/6-31G*

A	B	C
0.21896	0.06154	0.05299

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.096	-0.183	0.000
C2	1.284	-0.849	0.000
H3	-0.858	-0.977	0.000
C4	-0.317	0.672	1.260
C5	-0.317	0.672	-1.260
C6	-0.317	-0.108	2.577
C7	-0.317	-0.108	-2.577
H8	2.076	-0.090	0.000
H9	1.428	-1.481	0.880
H10	1.428	-1.481	-0.880
H11	0.452	1.455	1.298
H12	0.452	1.455	-1.298
H13	-1.277	1.193	1.161
H14	-1.277	1.193	-1.161
H15	-0.561	0.549	3.417
H16	-0.561	0.549	-3.417
H17	-1.062	-0.911	2.557
H18	0.655	-0.560	2.787
H19	-1.062	-0.911	-2.557
H20	0.655	-0.560	-2.787

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		1.5328	1.1008	1.5384	1.5384	2.5876	2.5876	2.1738	2.1870	2.1870	2.1597	2.1597	2.1531	2.1531	3.5255	3.5255	2.8284	2.9110	2.8284	2.9110
C2	1.5328		2.1463	2.5426	2.5426	3.1234	3.1234	1.0964	1.0929	1.0929	2.7715	2.7715	3.4755	3.4755	4.1274	4.1274	3.4707	2.8715	3.4707	2.8715
H3	1.1008	2.1463		2.1445	2.1445	2.7729	2.7729	3.0650	2.5009	2.5009	3.0517	3.0517	2.4968	2.4968	3.7544	3.7544	2.5657	3.1984	2.5657	3.1984
C4	1.5384	2.5426	2.1445		2.5203	1.5303	3.9155	2.8097	2.7974	3.5014	1.0983	2.7833	1.0970	2.6560	2.1744	4.6855	2.1770	2.1897	4.1985	4.3408
C5	1.5384	2.5426	2.1445	2.5203		3.9155	1.5303	2.8097	3.5014	2.7974	2.7833	1.0983	2.6560	1.0970	4.6855	2.1744	4.1985	4.3408	2.1770	2.1897
C6	2.5876	3.1234	2.7729	1.5303	3.9155		5.1540	3.5169	2.7952	4.1087	2.1611	4.2480	2.1495	4.0725	1.0940	6.0352	1.0951	1.0930	5.2492	5.4701
C7	2.5876	3.1234	2.7729	3.9155	1.5303	5.1540		3.5169	4.1087	2.7952	4.2480	2.1611	4.0725	2.1495	6.0352	1.0940	5.2492	5.4701	1.0951	1.0930
H8	2.1738	1.0964	3.0650	2.8097	2.8097	3.5169	3.5169		1.7689	1.7689	2.5893	2.5893	3.7731	3.7731	4.3631	4.3631	4.1299	3.1633	4.1299	3.1633
H9	2.1870	1.0929	2.5009	2.7974	3.5014	2.7952	4.1087	1.7689		1.7594	3.1217	3.7830	3.8145	4.3168	3.8099	5.1518	3.0558	2.2544	4.2819	3.8586
H10	2.1870	1.0929	2.5009	3.5014	2.7974	4.1087	2.7952	1.7689	1.7594		3.7830	3.1217	4.3168	3.8145	5.1518	3.8099	4.2819	3.8586	3.0558	2.2544
H11	2.1597	2.7715	3.0517	1.0983	2.7833	2.1611	4.2480	2.5893	3.1217	3.7830		2.5950	1.7543	3.0169	2.5179	4.9067	3.0777	2.5139	4.7689	4.5589
H12	2.1597	2.7715	3.0517	2.7833	1.0983	4.2480	2.1611	2.5893	3.7830	3.1217	2.5950		3.0169	1.7543	4.9067	2.5179	4.7689	4.5589	3.0777	2.5139
H13	2.1531	3.4755	2.4968	1.0970	2.6560	2.1495	4.0725	3.7731	3.8145	4.3168	1.7543	3.0169		2.3215	2.4538	4.6785	2.5342	3.0748	4.2771	4.7322
H14	2.1531	3.4755	2.4968	2.6560	1.0970	4.0725	2.1495	3.7731	4.3168	3.8145	3.0169	1.7543	2.3215		4.6785	2.4538	4.2771	4.7322	2.5342	3.0748
H15	3.5255	4.1274	3.7544	2.1744	4.6855	1.0940	6.0352	4.3631	3.8099	5.1518	2.5179	4.9067	2.4538	4.6785		6.8348	1.7670	1.7624	6.1703	6.4188
H16	3.5255	4.1274	3.7544	4.6855	2.1744	6.0352	1.0940	4.3631	5.1518	3.8099	4.9067	2.5179	4.6785	2.4538	6.8348		6.1703	6.4188	1.7670	1.7624
H17	2.8284	3.4707	2.5657	2.1770	4.1985	1.0951	5.2492	4.1299	3.0558	4.2819	3.0777	4.7689	2.5342	4.2771	1.7670	6.1703		1.7674	5.1136	5.6237
H18	2.9110	2.8715	3.1984	2.1897	4.3408	1.0930	5.4701	3.1633	2.2544	3.8586	2.5139	4.5589	3.0748	4.7322	1.7624	6.4188	1.7674		5.6237	5.5738
H19	2.8284	3.4707	2.5657	4.1985	2.1770	5.2492	1.0951	4.1299	4.2819	3.0558	4.7689	3.0777	4.2771	2.5342	6.1703	1.7670	5.1136	5.6237		1.7674
H20	2.9110	2.8715	3.1984	4.3408	2.1897	5.4701	1.0930	3.1633	3.8586	2.2544	4.5589	2.5139	4.7322	3.0748	6.4188	1.7624	5.6237	5.5738	1.7674

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	110.444	C1	C2	H9	111.709
C1	C2	H10	111.709	C1	C4	C6	114.960
C1	C4	H11	108.842	C1	C4	H13	108.403
C1	C5	C7	114.960	C1	C5	H12	108.842
C1	C5	H14	108.403	C2	C1	H3	108.049
C2	C1	C4	111.765	C2	C1	C5	111.765
H3	C1	C4	107.532	H3	C1	C5	107.532
C4	C1	C5	109.993	C4	C6	H15	110.807
C4	C6	H17	110.952	C4	C6	H18	112.093
C5	C7	H16	110.807	C5	C7	H19	110.952
C5	C7	H20	112.093	C6	C4	H11	109.504
C6	C4	H13	108.674	C7	C5	H12	109.504
C7	C5	H14	108.674	H8	C2	H9	107.792
H8	C2	H10	107.792	H9	C2	H10	107.204
H11	C4	H13	106.086	H12	C5	H14	106.086
H15	C6	H17	107.652	H15	C6	H18	107.388
H16	C7	H19	107.652	H16	C7	H20	107.388
H17	C6	H18	107.755	H19	C7	H20	107.755

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.096
2	C	-0.469
3	H	0.129
4	C	-0.270
5	C	-0.270
6	C	-0.466
7	C	-0.466
8	H	0.144
9	H	0.153
10	H	0.153
11	H	0.137
12	H	0.137
13	H	0.140
14	H	0.140
15	H	0.151
16	H	0.151
17	H	0.148
18	H	0.153
19	H	0.148
20	H	0.153

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.853	-0.262	0.000
y	-0.262	8.791	0.000
z	0.000	0.000	10.723

<r²> (average value of r²) Å²

<r²>	238.770
(<r²>)^1/2	15.452

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

using model chemistry: B2PLYP/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, 3-methyl-)

using model chemistry: B2PLYP/6-31G*

States and conformations

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