CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-237.173342
Energy at 298.15K	-237.188397
Nuclear repulsion energy	256.129396

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	2990	88.37
2	A'	3082	2979	65.61
3	A'	3080	2978	34.66
4	A'	3037	2936	52.53
5	A'	3025	2924	14.64
6	A'	3020	2919	28.60
7	A'	3006	2905	60.48
8	A'	2973	2874	8.77
9	A'	1520	1469	3.96
10	A'	1510	1460	12.71
11	A'	1498	1448	11.45
12	A'	1493	1443	0.62
13	A'	1418	1371	2.18
14	A'	1412	1365	6.27
15	A'	1381	1335	0.59
16	A'	1371	1326	1.11
17	A'	1309	1265	1.26
18	A'	1201	1161	0.09
19	A'	1174	1135	0.58
20	A'	1056	1021	0.05
21	A'	972	939	1.45
22	A'	961	929	2.54
23	A'	823	796	1.29
24	A'	769	743	2.92
25	A'	436	421	0.18
26	A'	385	372	0.08
27	A'	233	225	0.02
28	A'	202	195	0.00
29	A'	85	82	0.00
30	A"	3099	2996	21.12
31	A"	3089	2985	17.65
32	A"	3080	2977	23.70
33	A"	3029	2928	7.96
34	A"	3023	2922	35.65
35	A"	2999	2898	0.37
36	A"	1510	1460	4.60
37	A"	1502	1452	0.01
38	A"	1499	1449	1.82
39	A"	1483	1433	0.04
40	A"	1415	1368	3.39
41	A"	1384	1337	0.27
42	A"	1318	1274	0.60
43	A"	1283	1240	1.96
44	A"	1176	1137	4.98
45	A"	1059	1024	1.62
46	A"	1029	994	0.01
47	A"	994	961	6.50
48	A"	883	853	0.00
49	A"	776	750	0.17
50	A"	456	441	0.13
51	A"	317	307	0.02
52	A"	268	259	0.01
53	A"	205	198	0.03
54	A"	84	82	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41242.3 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 39864.8 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 B3LYP/cc-pVTZ

A	B	C
0.21768	0.06150	0.05298

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.198	0.000
C2	-1.532	0.215	0.000
H3	0.349	1.238	0.000
C4	0.565	-0.476	1.262
C5	0.565	-0.476	-1.262
C6	0.256	0.242	2.576
C7	0.256	0.242	-2.576
H8	-1.928	-0.805	0.000
H9	-1.931	0.725	0.877
H10	-1.931	0.725	-0.877
H11	0.192	-1.505	1.312
H12	0.192	-1.505	-1.312
H13	1.651	-0.555	1.153
H14	1.651	-0.555	-1.153
H15	0.749	-0.252	3.414
H16	0.749	-0.252	-3.414
H17	0.608	1.276	2.549
H18	-0.812	0.261	2.793
H19	0.608	1.276	-2.549
H20	-0.812	0.261	-2.793

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		1.5325	1.0975	1.5381	1.5381	2.5886	2.5886	2.1732	2.1849	2.1849	2.1576	2.1576	2.1496	2.1496	3.5240	3.5240	2.8341	2.9093	2.8341	2.9093
C2	1.5325		2.1415	2.5435	2.5435	3.1358	3.1358	1.0936	1.0899	1.0899	2.7657	2.7657	3.4719	3.4719	4.1326	4.1326	3.4939	2.8847	3.4939	2.8847
H3	1.0975	2.1415		2.1398	2.1398	2.7630	2.7630	3.0591	2.4954	2.4954	3.0446	3.0446	2.4982	2.4982	3.7466	3.7466	2.5629	3.1784	2.5629	3.1784
C4	1.5381	2.5435	2.1398		2.5231	1.5292	3.9160	2.8137	2.7967	3.4994	1.0953	2.7961	1.0937	2.6484	2.1719	4.6845	2.1753	2.1878	4.1949	4.3452
C5	1.5381	2.5435	2.1398	2.5231		3.9160	1.5292	2.8137	3.4994	2.7967	2.7961	1.0953	2.6484	1.0937	4.6845	2.1719	4.1949	4.3452	2.1753	2.1878
C6	2.5886	3.1358	2.7630	1.5292	3.9160		5.1510	3.5357	2.8109	4.1151	2.1573	4.2621	2.1457	4.0597	1.0910	6.0301	1.0924	1.0904	5.2401	5.4738
C7	2.5886	3.1358	2.7630	3.9160	1.5292	5.1510		3.5357	4.1151	2.8109	4.2621	2.1573	4.0597	2.1457	6.0301	1.0910	5.2401	5.4738	1.0924	1.0904
H8	2.1732	1.0936	3.0591	2.8137	2.8137	3.5357	3.5357		1.7633	1.7633	2.5892	2.5892	3.7683	3.7683	4.3736	4.3736	4.1547	3.1911	4.1547	3.1911
H9	2.1849	1.0899	2.4954	2.7967	3.4994	2.8109	4.1151	1.7633		1.7535	3.1089	3.7769	3.8133	4.3110	3.8175	5.1523	3.0896	2.2667	4.2996	3.8643
H10	2.1849	1.0899	2.4954	3.4994	2.7967	4.1151	2.8109	1.7633	1.7535		3.7769	3.1089	4.3110	3.8133	5.1523	3.8175	4.2996	3.8643	3.0896	2.2667
H11	2.1576	2.7657	3.0446	1.0953	2.7961	2.1573	4.2621	2.5892	3.1089	3.7769		2.6231	1.7482	3.0173	2.5100	4.9204	3.0723	2.5142	4.7764	4.5797
H12	2.1576	2.7657	3.0446	2.7961	1.0953	4.2621	2.1573	2.5892	3.7769	3.1089	2.6231		3.0173	1.7482	4.9204	2.5100	4.7764	4.5797	3.0723	2.5142
H13	2.1496	3.4719	2.4982	1.0937	2.6484	2.1457	4.0597	3.7683	3.8133	4.3110	1.7482	3.0173		2.3058	2.4530	4.6649	2.5281	3.0695	4.2601	4.7225
H14	2.1496	3.4719	2.4982	2.6484	1.0937	4.0597	2.1457	3.7683	4.3110	3.8133	3.0173	1.7482	2.3058		4.6649	2.4530	4.2601	4.7225	2.5281	3.0695
H15	3.5240	4.1326	3.7466	2.1719	4.6845	1.0910	6.0301	4.3736	3.8175	5.1523	2.5100	4.9204	2.4530	4.6649		6.8280	1.7615	1.7568	6.1578	6.4208
H16	3.5240	4.1326	3.7466	4.6845	2.1719	6.0301	1.0910	4.3736	5.1523	3.8175	4.9204	2.5100	4.6649	2.4530	6.8280		6.1578	6.4208	1.7615	1.7568
H17	2.8341	3.4939	2.5629	2.1753	4.1949	1.0924	5.2401	4.1547	3.0896	4.2996	3.0723	4.7764	2.5281	4.2601	1.7615	6.1578		1.7622	5.0990	5.6203
H18	2.9093	2.8847	3.1784	2.1878	4.3452	1.0904	5.4738	3.1911	2.2667	3.8643	2.5142	4.5797	3.0695	4.7225	1.7568	6.4208	1.7622		5.6203	5.5859
H19	2.8341	3.4939	2.5629	4.1949	2.1753	5.2401	1.0924	4.1547	4.2996	3.0896	4.7764	3.0723	4.2601	2.5281	6.1578	1.7615	5.0990	5.6203		1.7622
H20	2.9093	2.8847	3.1784	4.3452	2.1878	5.4738	1.0904	3.1911	3.8643	2.2667	4.5797	2.5142	4.7225	3.0695	6.4208	1.7568	5.6203	5.5859	1.7622

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	110.583	C1	C2	H9	111.748
C1	C2	H10	111.748	C1	C4	C6	115.120
C1	C4	H11	108.878	C1	C4	H13	108.349
C1	C5	C7	115.120	C1	C5	H12	108.878
C1	C5	H14	108.349	C2	C1	H3	107.888
C2	C1	C4	111.864	C2	C1	C5	111.864
H3	C1	C4	107.387	H3	C1	C5	107.387
C4	C1	C5	110.217	C4	C6	H15	110.861
C4	C6	H17	111.053	C4	C6	H18	112.188
C5	C7	H16	110.861	C5	C7	H19	111.053
C5	C7	H20	112.188	C6	C4	H11	109.456
C6	C4	H13	108.649	C7	C5	H12	109.456
C7	C5	H14	108.649	H8	C2	H9	107.719
H8	C2	H10	107.719	H9	C2	H10	107.119
H11	C4	H13	105.997	H12	C5	H14	105.997
H15	C6	H17	107.563	H15	C6	H18	107.295
H16	C7	H19	107.563	H16	C7	H20	107.295
H17	C6	H18	107.671	H19	C7	H20	107.671

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	C	0.010	0.218
2	C	-0.311	-0.353
3	H	0.069	-0.013
4	C	-0.146	0.004
5	C	-0.146	0.004
6	C	-0.314	-0.122
7	C	-0.314	-0.122
8	H	0.083	0.087
9	H	0.095	0.078
10	H	0.095	0.078
11	H	0.077	-0.005
12	H	0.077	-0.005
13	H	0.083	-0.008
14	H	0.083	-0.008
15	H	0.098	0.035
16	H	0.098	0.035
17	H	0.089	0.019
18	H	0.093	0.031
19	H	0.089	0.019
20	H	0.093	0.031

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

	x	y	z	Total
	0.092	-0.003	0.000	0.092
CHELPG
AIM
ESP	0.022	0.013	0.000	0.026

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.291	0.264	0.000
y	0.264	-42.186	0.000
z	0.000	0.000	-43.022

Traceless
	x	y	z
x	0.313	0.264	0.000
y	0.264	0.471	0.000
z	0.000	0.000	-0.784

Polar
3z²-r²	-1.568
x²-y²	-0.105
xy	0.264
xz	0.000
yz	0.000

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

	x	y	z
x	10.551	-0.259	0.000
y	-0.259	9.969	0.000
z	0.000	0.000	12.713

<r²> (average value of r²) Å²

<r²>	239.338
(<r²>)^1/2	15.471

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

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

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