CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-236.922264
Energy at 298.15K	-236.937337
HF Energy	-236.573917
Nuclear repulsion energy	256.841734

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	2998	78.92
2	A'	3113	2986	70.75
3	A'	3112	2986	22.26
4	A'	3068	2943	48.11
5	A'	3049	2925	12.62
6	A'	3043	2920	26.05
7	A'	3030	2907	63.18
8	A'	3000	2878	9.21
9	A'	1530	1468	4.67
10	A'	1521	1459	11.16
11	A'	1510	1449	12.16
12	A'	1502	1441	0.64
13	A'	1424	1366	3.17
14	A'	1420	1363	5.63
15	A'	1388	1331	0.70
16	A'	1377	1321	0.92
17	A'	1315	1262	1.34
18	A'	1210	1161	0.08
19	A'	1186	1138	0.57
20	A'	1073	1030	0.05
21	A'	980	941	1.72
22	A'	966	927	1.90
23	A'	827	794	0.97
24	A'	774	743	2.90
25	A'	439	421	0.14
26	A'	389	373	0.08
27	A'	226	217	0.02
28	A'	202	194	0.00
29	A'	82	79	0.00
30	A"	3132	3004	18.18
31	A"	3120	2993	21.27
32	A"	3112	2986	18.86
33	A"	3059	2935	0.67
34	A"	3048	2924	41.19
35	A"	3023	2901	0.48
36	A"	1521	1459	4.65
37	A"	1514	1453	0.05
38	A"	1512	1451	1.47
39	A"	1492	1432	0.06
40	A"	1420	1363	3.36
41	A"	1392	1335	0.17
42	A"	1323	1269	0.57
43	A"	1288	1236	1.92
44	A"	1184	1136	4.44
45	A"	1066	1022	1.68
46	A"	1041	998	0.20
47	A"	999	958	5.96
48	A"	892	856	0.00
49	A"	776	744	0.19
50	A"	455	436	0.14
51	A"	318	305	0.02
52	A"	270	259	0.01
53	A"	211	203	0.04
54	A"	79	76	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41562.3 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 39874.9 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/cc-pVTZ

A	B	C
0.21999	0.06191	0.05333

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.108	-0.180	0.000
C2	1.256	-0.870	0.000
H3	-0.882	-0.955	0.000
C4	-0.308	0.677	1.256
C5	-0.308	0.677	-1.256
C6	-0.308	-0.103	2.569
C7	-0.308	-0.103	-2.569
H8	2.058	-0.129	0.000
H9	1.385	-1.502	0.877
H10	1.385	-1.502	-0.877
H11	0.472	1.443	1.287
H12	0.472	1.443	-1.287
H13	-1.257	1.210	1.162
H14	-1.257	1.210	-1.162
H15	-0.538	0.553	3.408
H16	-0.538	0.553	-3.408
H17	-1.058	-0.895	2.552
H18	0.658	-0.564	2.771
H19	-1.058	-0.895	-2.552
H20	0.658	-0.564	-2.771

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		1.5288	1.0957	1.5332	1.5332	2.5779	2.5779	2.1668	2.1788	2.1788	2.1507	2.1507	2.1452	2.1452	3.5120	3.5120	2.8155	2.9001	2.8155	2.9001
C2	1.5288		2.1401	2.5332	2.5332	3.1040	3.1040	1.0921	1.0887	1.0887	2.7607	2.7607	3.4630	3.4630	4.1058	4.1058	3.4452	2.8512	3.4452	2.8512
H3	1.0957	2.1401		2.1378	2.1378	2.7668	2.7668	3.0543	2.4919	2.4919	3.0398	3.0398	2.4854	2.4854	3.7423	3.7423	2.5588	3.1939	2.5588	3.1939
C4	1.5332	2.5332	2.1378		2.5112	1.5277	3.9033	2.7974	2.7856	3.4877	1.0937	2.7674	1.0923	2.6513	2.1678	4.6705	2.1712	2.1836	4.1870	4.3225
C5	1.5332	2.5332	2.1378	2.5112		3.9033	1.5277	2.7974	3.4877	2.7856	2.7674	1.0937	2.6513	1.0923	4.6705	2.1678	4.1870	4.3225	2.1712	2.1836
C6	2.5779	3.1040	2.7668	1.5277	3.9033		5.1380	3.4928	2.7726	4.0864	2.1548	4.2268	2.1456	4.0676	1.0895	6.0169	1.0907	1.0887	5.2359	5.4459
C7	2.5779	3.1040	2.7668	3.9033	1.5277	5.1380		3.4928	4.0864	2.7726	4.2268	2.1548	4.0676	2.1456	6.0169	1.0895	5.2359	5.4459	1.0907	1.0887
H8	2.1668	1.0921	3.0543	2.7974	2.7974	3.4928	3.4928		1.7629	1.7629	2.5774	2.5774	3.7595	3.7595	4.3381	4.3381	4.1001	3.1350	4.1001	3.1350
H9	2.1788	1.0887	2.4919	2.7856	3.4877	2.7726	4.0864	1.7629		1.7539	3.1107	3.7670	3.7970	4.3004	3.7853	5.1266	3.0240	2.2353	4.2540	3.8361
H10	2.1788	1.0887	2.4919	3.4877	2.7856	4.0864	2.7726	1.7629	1.7539		3.7670	3.1107	4.3004	3.7970	5.1266	3.7853	4.2540	3.8361	3.0240	2.2353
H11	2.1507	2.7607	3.0398	1.0937	2.7674	2.1548	4.2268	2.5774	3.1107	3.7670		2.5735	1.7491	3.0067	2.5120	4.8835	3.0671	2.5029	4.7479	4.5305
H12	2.1507	2.7607	3.0398	2.7674	1.0937	4.2268	2.1548	2.5774	3.7670	3.1107	2.5735		3.0067	1.7491	4.8835	2.5120	4.7479	4.5305	3.0671	2.5029
H13	2.1452	3.4630	2.4854	1.0923	2.6513	2.1456	4.0676	3.7595	3.7970	4.3004	1.7491	3.0067		2.3241	2.4474	4.6722	2.5299	3.0658	4.2735	4.7200
H14	2.1452	3.4630	2.4854	2.6513	1.0923	4.0676	2.1456	3.7595	4.3004	3.7970	3.0067	1.7491	2.3241		4.6722	2.4474	4.2735	4.7200	2.5299	3.0658
H15	3.5120	4.1058	3.7423	2.1678	4.6705	1.0895	6.0169	4.3381	3.7853	5.1266	2.5120	4.8835	2.4474	4.6722		6.8151	1.7603	1.7560	6.1550	6.3914
H16	3.5120	4.1058	3.7423	4.6705	2.1678	6.0169	1.0895	4.3381	5.1266	3.7853	4.8835	2.5120	4.6722	2.4474	6.8151		6.1550	6.3914	1.7603	1.7560
H17	2.8155	3.4452	2.5588	2.1712	4.1870	1.0907	5.2359	4.1001	3.0240	4.2540	3.0671	4.7479	2.5299	4.2735	1.7603	6.1550		1.7609	5.1041	5.6022
H18	2.9001	2.8512	3.1939	2.1836	4.3225	1.0887	5.4459	3.1350	2.2353	3.8361	2.5029	4.5305	3.0658	4.7200	1.7560	6.3914	1.7609		5.6022	5.5415
H19	2.8155	3.4452	2.5588	4.1870	2.1712	5.2359	1.0907	4.1001	4.2540	3.0240	4.7479	3.0671	4.2735	2.5299	6.1550	1.7603	5.1041	5.6022		1.7609
H20	2.9001	2.8512	3.1939	4.3225	2.1836	5.4459	1.0887	3.1350	3.8361	2.2353	4.5305	2.5029	4.7200	3.0658	6.3914	1.7560	5.6022	5.5415	1.7609

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	110.420	C1	C2	H9	111.588
C1	C2	H10	111.588	C1	C4	C6	114.749
C1	C4	H11	108.763	C1	C4	H13	108.413
C1	C5	C7	114.749	C1	C5	H12	108.763
C1	C5	H14	108.413	C2	C1	H3	108.122
C2	C1	C4	111.643	C2	C1	C5	111.643
H3	C1	C4	107.649	H3	C1	C5	107.649
C4	C1	C5	109.952	C4	C6	H15	110.736
C4	C6	H17	110.933	C4	C6	H18	112.055
C5	C7	H16	110.736	C5	C7	H19	110.933
C5	C7	H20	112.055	C6	C4	H11	109.459
C6	C4	H13	108.828	C7	C5	H12	109.459
C7	C5	H14	108.828	H8	C2	H9	107.876
H8	C2	H10	107.876	H9	C2	H10	107.320
H11	C4	H13	106.292	H12	C5	H14	106.292
H15	C6	H17	107.687	H15	C6	H18	107.446
H16	C7	H19	107.687	H16	C7	H20	107.446
H17	C6	H18	107.797	H19	C7	H20	107.797

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.021
2	C	-0.325
3	H	0.084
4	C	-0.163
5	C	-0.163
6	C	-0.320
7	C	-0.320
8	H	0.088
9	H	0.103
10	H	0.103
11	H	0.085
12	H	0.085
13	H	0.091
14	H	0.091
15	H	0.104
16	H	0.104
17	H	0.092
18	H	0.095
19	H	0.092
20	H	0.095

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	10.117	-0.384	0.000
y	-0.384	10.139	0.000
z	0.000	0.000	12.519

<r²> (average value of r²) Å²

<r²>	237.821
(<r²>)^1/2	15.421

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

using model chemistry: B2PLYP/cc-pVTZ

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/cc-pVTZ

States and conformations

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