CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-237.018041
Energy at 298.15K	-237.033059
Nuclear repulsion energy	256.076617

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3005	78.02
2	A'	3125	2995	71.75
3	A'	3123	2993	18.51
4	A'	3074	2947	50.80
5	A'	3051	2924	12.79
6	A'	3046	2919	22.70
7	A'	3032	2906	68.79
8	A'	3006	2881	10.92
9	A'	1526	1463	4.90
10	A'	1515	1452	10.69
11	A'	1503	1441	12.00
12	A'	1495	1433	1.00
13	A'	1422	1363	1.71
14	A'	1419	1360	7.59
15	A'	1383	1325	1.18
16	A'	1369	1312	0.06
17	A'	1307	1253	1.04
18	A'	1200	1150	0.12
19	A'	1183	1134	0.84
20	A'	1079	1035	0.04
21	A'	982	941	2.53
22	A'	961	921	2.50
23	A'	824	790	1.31
24	A'	773	741	4.90
25	A'	436	417	0.21
26	A'	387	371	0.14
27	A'	237	227	0.01
28	A'	200	191	0.00
29	A'	82	78	0.00
30	A"	3140	3009	16.14
31	A"	3132	3001	21.98
32	A"	3125	2995	17.97
33	A"	3067	2939	0.02
34	A"	3049	2923	43.97
35	A"	3026	2900	0.48
36	A"	1516	1453	4.98
37	A"	1508	1445	0.03
38	A"	1505	1442	1.50
39	A"	1484	1422	0.07
40	A"	1418	1359	3.65
41	A"	1393	1335	0.05
42	A"	1312	1258	0.68
43	A"	1277	1224	2.96
44	A"	1179	1130	5.91
45	A"	1060	1016	3.20
46	A"	1043	999	0.16
47	A"	994	953	7.60
48	A"	896	859	0.02
49	A"	770	738	0.27
50	A"	454	435	0.30
51	A"	319	306	0.01
52	A"	273	262	0.04
53	A"	210	201	0.05
54	A"	81	77	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41550.1 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 39821.6 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 B3PW91/6-31G**

A	B	C
0.21893	0.06158	0.05299

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.206	0.000
C2	-1.531	0.172	0.000
H3	0.316	1.262	0.000
C4	0.588	-0.451	1.259
C5	0.588	-0.451	-1.259
C6	0.235	0.238	2.576
C7	0.235	0.238	-2.576
H8	-1.895	-0.864	0.000
H9	-1.948	0.671	0.880
H10	-1.948	0.671	-0.880
H11	0.265	-1.502	1.297
H12	0.265	-1.502	-1.297
H13	1.681	-0.477	1.157
H14	1.681	-0.477	-1.157
H15	0.751	-0.237	3.417
H16	0.751	-0.237	-3.417
H17	0.531	1.294	2.561
H18	-0.838	0.198	2.789
H19	0.531	1.294	-2.561
H20	-0.838	0.198	-2.789

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		1.5310	1.1022	1.5374	1.5374	2.5870	2.5870	2.1756	2.1873	2.1873	2.1602	2.1602	2.1524	2.1524	3.5264	3.5264	2.8329	2.9124	2.8329	2.9124
C2	1.5310		2.1447	2.5423	2.5423	3.1238	3.1238	1.0974	1.0941	1.0941	2.7758	2.7758	3.4753	3.4753	4.1289	4.1289	3.4739	2.8742	3.4739	2.8742
H3	1.1022	2.1447		2.1433	2.1433	2.7731	2.7731	3.0668	2.5000	2.5000	3.0527	3.0527	2.4951	2.4951	3.7563	3.7563	2.5705	3.2007	2.5705	3.2007
C4	1.5374	2.5423	2.1433		2.5189	1.5275	3.9129	2.8143	2.7990	3.5023	1.0996	2.7823	1.0984	2.6527	2.1743	4.6842	2.1778	2.1896	4.2007	4.3412
C5	1.5374	2.5423	2.1433	2.5189		3.9129	1.5275	2.8143	3.5023	2.7990	2.7823	1.0996	2.6527	1.0984	4.6842	2.1743	4.2007	4.3412	2.1778	2.1896
C6	2.5870	3.1238	2.7731	1.5275	3.9129		5.1521	3.5193	2.7982	4.1103	2.1597	4.2456	2.1485	4.0671	1.0949	6.0339	1.0962	1.0944	5.2531	5.4717
C7	2.5870	3.1238	2.7731	3.9129	1.5275	5.1521		3.5193	4.1103	2.7982	4.2456	2.1597	4.0671	2.1485	6.0339	1.0949	5.2531	5.4717	1.0962	1.0944
H8	2.1756	1.0974	3.0668	2.8143	2.8143	3.5193	3.5193		1.7695	1.7695	2.5984	2.5984	3.7785	3.7785	4.3666	4.3666	4.1347	3.1660	4.1347	3.1660
H9	2.1873	1.0941	2.5000	2.7990	3.5023	2.7982	4.1103	1.7695		1.7594	3.1287	3.7883	3.8166	4.3172	3.8137	5.1544	3.0592	2.2590	4.2862	3.8624
H10	2.1873	1.0941	2.5000	3.5023	2.7990	4.1103	2.7982	1.7695	1.7594		3.7883	3.1287	4.3172	3.8166	5.1544	3.8137	4.2862	3.8624	3.0592	2.2590
H11	2.1602	2.7758	3.0527	1.0996	2.7823	2.1597	4.2456	2.5984	3.1287	3.7883		2.5932	1.7538	3.0130	2.5163	4.9045	3.0795	2.5161	4.7716	4.5604
H12	2.1602	2.7758	3.0527	2.7823	1.0996	4.2456	2.1597	2.5984	3.7883	3.1287	2.5932		3.0130	1.7538	4.9045	2.5163	4.7716	4.5604	3.0795	2.5161
H13	2.1524	3.4753	2.4951	1.0984	2.6527	2.1485	4.0671	3.7785	3.8166	4.3172	1.7538	3.0130		2.3147	2.4556	4.6742	2.5359	3.0764	4.2765	4.7304
H14	2.1524	3.4753	2.4951	2.6527	1.0984	4.0671	2.1485	3.7785	4.3172	3.8166	3.0130	1.7538	2.3147		4.6742	2.4556	4.2765	4.7304	2.5359	3.0764
H15	3.5264	4.1289	3.7563	2.1743	4.6842	1.0949	6.0339	4.3666	3.8137	5.1544	2.5163	4.9045	2.4556	4.6742		6.8340	1.7672	1.7623	6.1751	6.4211
H16	3.5264	4.1289	3.7563	4.6842	2.1743	6.0339	1.0949	4.3666	5.1544	3.8137	4.9045	2.5163	4.6742	2.4556	6.8340		6.1751	6.4211	1.7672	1.7623
H17	2.8329	3.4739	2.5705	2.1778	4.2007	1.0962	5.2531	4.1347	3.0592	4.2862	3.0795	4.7716	2.5359	4.2765	1.7672	6.1751		1.7679	5.1227	5.6305
H18	2.9124	2.8742	3.2007	2.1896	4.3412	1.0944	5.4717	3.1660	2.2590	3.8624	2.5161	4.5604	3.0764	4.7304	1.7623	6.4211	1.7679		5.6305	5.5786
H19	2.8329	3.4739	2.5705	4.2007	2.1778	5.2531	1.0962	4.1347	4.2862	3.0592	4.7716	3.0795	4.2765	2.5359	6.1751	1.7672	5.1227	5.6305		1.7679
H20	2.9124	2.8742	3.2007	4.3412	2.1896	5.4717	1.0944	3.1660	3.8624	2.2590	4.5604	2.5161	4.7304	3.0764	6.4211	1.7623	5.6305	5.5786	1.7679

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	110.644	C1	C2	H9	111.783
C1	C2	H10	111.783	C1	C4	C6	115.140
C1	C4	H11	108.870	C1	C4	H13	108.341
C1	C5	C7	115.140	C1	C5	H12	108.870
C1	C5	H14	108.341	C2	C1	H3	107.957
C2	C1	C4	111.896	C2	C1	C5	111.896
H3	C1	C4	107.429	H3	C1	C5	107.429
C4	C1	C5	110.007	C4	C6	H15	110.939
C4	C6	H17	111.139	C4	C6	H18	112.194
C5	C7	H16	110.939	C5	C7	H19	111.139
C5	C7	H20	112.194	C6	C4	H11	109.509
C6	C4	H13	108.713	C7	C5	H12	109.509
C7	C5	H14	108.713	H8	C2	H9	107.689
H8	C2	H10	107.689	H9	C2	H10	107.040
H11	C4	H13	105.860	H12	C5	H14	105.860
H15	C6	H17	107.520	H15	C6	H18	107.215
H16	C7	H19	107.520	H16	C7	H20	107.215
H17	C6	H18	107.611	H19	C7	H20	107.611

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.092
2	C	-0.381
3	H	0.109
4	C	-0.223
5	C	-0.223
6	C	-0.393
7	C	-0.393
8	H	0.121
9	H	0.126
10	H	0.126
11	H	0.115
12	H	0.115
13	H	0.116
14	H	0.116
15	H	0.126
16	H	0.126
17	H	0.126
18	H	0.128
19	H	0.126
20	H	0.128

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

	x	y	z	Total
	0.057	0.001	0.000	0.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.100	0.169	0.000
y	0.169	-40.994	0.000
z	0.000	0.000	-41.499

Traceless
	x	y	z
x	0.147	0.169	0.000
y	0.169	0.306	0.000
z	0.000	0.000	-0.452

Polar
3z²-r²	-0.904
x²-y²	-0.106
xy	0.169
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	238.353
(<r²>)^1/2	15.439

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

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

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