CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-235.748213
Energy at 298.15K	-235.763432
Nuclear repulsion energy	256.135201

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3009	71.12
2	A'	3142	2999	74.83
3	A'	3139	2996	2.60
4	A'	3101	2960	28.06
5	A'	3071	2932	6.86
6	A'	3067	2928	19.20
7	A'	3059	2920	48.45
8	A'	3047	2908	2.94
9	A'	1587	1515	10.09
10	A'	1572	1501	18.12
11	A'	1564	1493	17.80
12	A'	1549	1479	1.65
13	A'	1468	1401	11.43
14	A'	1454	1388	9.04
15	A'	1422	1357	0.37
16	A'	1397	1334	1.36
17	A'	1345	1284	0.23
18	A'	1232	1177	0.13
19	A'	1201	1146	1.76
20	A'	1071	1022	0.24
21	A'	1009	963	2.89
22	A'	991	946	6.24
23	A'	851	812	3.45
24	A'	787	751	7.01
25	A'	448	428	0.34
26	A'	395	377	0.19
27	A'	235	224	0.04
28	A'	207	197	0.04
29	A'	88	84	0.00
30	A"	3155	3012	8.53
31	A"	3145	3002	18.98
32	A"	3139	2997	22.85
33	A"	3092	2951	0.10
34	A"	3070	2930	33.05
35	A"	3053	2914	0.92
36	A"	1576	1504	8.48
37	A"	1568	1497	1.84
38	A"	1562	1491	0.64
39	A"	1537	1467	0.02
40	A"	1463	1396	14.09
41	A"	1400	1337	0.03
42	A"	1354	1293	0.04
43	A"	1320	1260	0.54
44	A"	1206	1152	5.45
45	A"	1095	1045	5.71
46	A"	1055	1007	5.74
47	A"	1022	975	9.55
48	A"	903	862	0.01
49	A"	798	762	0.51
50	A"	466	445	0.85
51	A"	329	314	0.04
52	A"	277	265	0.03
53	A"	221	211	0.08
54	A"	89	85	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42271.6 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 40352.5 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 mPW1PW91/3-21G

A	B	C
0.21770	0.06176	0.05341

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.207	0.000
C2	-1.533	0.100	0.000
H3	0.284	1.270	0.000
C4	0.597	-0.451	1.261
C5	0.597	-0.451	-1.261
C6	0.231	0.273	2.566
C7	0.231	0.273	-2.566
H8	-1.829	-0.957	0.000
H9	-1.965	0.579	0.883
H10	-1.965	0.579	-0.883
H11	0.257	-1.494	1.306
H12	0.257	-1.494	-1.306
H13	1.690	-0.471	1.160
H14	1.690	-0.471	-1.160
H15	0.729	-0.194	3.422
H16	0.729	-0.194	-3.422
H17	0.543	1.323	2.520
H18	-0.847	0.244	2.750
H19	0.543	1.323	-2.520
H20	-0.847	0.244	-2.750

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		1.5363	1.1005	1.5423	1.5423	2.5771	2.5771	2.1675	2.1866	2.1866	2.1602	2.1602	2.1588	2.1588	3.5215	3.5215	2.8092	2.8775	2.8092	2.8775
C2	1.5363		2.1608	2.5352	2.5352	3.1182	3.1182	1.0971	1.0943	1.0943	2.7294	2.7294	3.4722	3.4722	4.1124	4.1124	3.4864	2.8374	3.4864	2.8374
H3	1.1005	2.1608		2.1562	2.1562	2.7532	2.7532	3.0694	2.5131	2.5131	3.0576	3.0576	2.5205	2.5205	3.7482	3.7482	2.5339	3.1453	2.5339	3.1453
C4	1.5423	2.5352	2.1562		2.5225	1.5364	3.9122	2.7803	2.7868	3.4961	1.0986	2.7923	1.0982	2.6567	2.1799	4.6920	2.1756	2.1870	4.1770	4.3192
C5	1.5423	2.5352	2.1562	2.5225		3.9122	1.5364	2.7803	3.4961	2.7868	2.7923	1.0986	2.6567	1.0982	4.6920	2.1799	4.1770	4.3192	2.1756	2.1870
C6	2.5771	3.1182	2.7532	1.5364	3.9122		5.1319	3.5127	2.7832	4.1004	2.1710	4.2568	2.1587	4.0701	1.0952	6.0266	1.0959	1.0941	5.2025	5.4239
C7	2.5771	3.1182	2.7532	3.9122	1.5364	5.1319		3.5127	4.1004	2.7832	4.2568	2.1710	4.0701	2.1587	6.0266	1.0952	5.2025	5.4239	1.0959	1.0941
H8	2.1675	1.0971	3.0694	2.7803	2.7803	3.5127	3.5127		1.7770	1.7770	2.5191	2.5191	3.7369	3.7369	4.3401	4.3401	4.1440	3.1568	4.1440	3.1568
H9	2.1866	1.0943	2.5131	2.7868	3.4961	2.7832	4.1004	1.7770		1.7668	3.0687	3.7460	3.8131	4.3172	3.7818	5.1374	3.0859	2.2011	4.2928	3.8159
H10	2.1866	1.0943	2.5131	3.4961	2.7868	4.1004	2.7832	1.7770	1.7668		3.7460	3.0687	4.3172	3.8131	5.1374	3.7818	4.2928	3.8159	3.0859	2.2011
H11	2.1602	2.7294	3.0576	1.0986	2.7923	2.1710	4.2568	2.5191	3.0687	3.7460		2.6125	1.7672	3.0305	2.5282	4.9265	3.0811	2.5150	4.7603	4.5489
H12	2.1602	2.7294	3.0576	2.7923	1.0986	4.2568	2.1710	2.5191	3.7460	3.0687	2.6125		3.0305	1.7672	4.9265	2.5282	4.7603	4.5489	3.0811	2.5150
H13	2.1588	3.4722	2.5205	1.0982	2.6567	2.1587	4.0701	3.7369	3.8131	4.3172	1.7672	3.0305		2.3200	2.4730	4.6896	2.5265	3.0784	4.2516	4.7154
H14	2.1588	3.4722	2.5205	2.6567	1.0982	4.0701	2.1587	3.7369	4.3172	3.8131	3.0305	1.7672	2.3200		4.6896	2.4730	4.2516	4.7154	2.5265	3.0784
H15	3.5215	4.1124	3.7482	2.1799	4.6920	1.0952	6.0266	4.3401	3.7818	5.1374	2.5282	4.9265	2.4730	4.6896		6.8437	1.7741	1.7691	6.1352	6.3848
H16	3.5215	4.1124	3.7482	4.6920	2.1799	6.0266	1.0952	4.3401	5.1374	3.7818	4.9265	2.5282	4.6896	2.4730	6.8437		6.1352	6.3848	1.7741	1.7691
H17	2.8092	3.4864	2.5339	2.1756	4.1770	1.0959	5.2025	4.1440	3.0859	4.2928	3.0811	4.7603	2.5265	4.2516	1.7741	6.1352		1.7749	5.0402	5.5559
H18	2.8775	2.8374	3.1453	2.1870	4.3192	1.0941	5.4239	3.1568	2.2011	3.8159	2.5150	4.5489	3.0784	4.7154	1.7691	6.3848	1.7749		5.5559	5.4993
H19	2.8092	3.4864	2.5339	4.1770	2.1756	5.2025	1.0959	4.1440	4.2928	3.0859	4.7603	3.0811	4.2516	2.5265	6.1352	1.7741	5.0402	5.5559		1.7749
H20	2.8775	2.8374	3.1453	4.3192	2.1870	5.4239	1.0941	3.1568	3.8159	2.2011	4.5489	2.5150	4.7154	3.0784	6.3848	1.7691	5.5559	5.4993	1.7749

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	109.663	C1	C2	H9	111.336
C1	C2	H10	111.336	C1	C4	C6	113.668
C1	C4	H11	108.592	C1	C4	H13	108.513
C1	C5	C7	113.668	C1	C5	H12	108.592
C1	C5	H14	108.513	C2	C1	H3	108.941
C2	C1	C4	110.866	C2	C1	C5	110.866
H3	C1	C4	108.181	H3	C1	C5	108.181
C4	C1	C5	109.721	C4	C6	H15	110.748
C4	C6	H17	110.363	C4	C6	H18	111.382
C5	C7	H16	110.748	C5	C7	H19	110.363
C5	C7	H20	111.382	C6	C4	H11	109.839
C6	C4	H13	108.909	C7	C5	H12	109.839
C7	C5	H14	108.909	H8	C2	H9	108.370
H8	C2	H10	108.370	H9	C2	H10	107.662
H11	C4	H13	107.109	H12	C5	H14	107.109
H15	C6	H17	108.135	H15	C6	H18	107.820
H16	C7	H19	108.135	H16	C7	H20	107.820
H17	C6	H18	108.278	H19	C7	H20	108.278

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.272
2	C	-0.604
3	H	0.210
4	C	-0.407
5	C	-0.407
6	C	-0.629
7	C	-0.629
8	H	0.204
9	H	0.214
10	H	0.214
11	H	0.208
12	H	0.208
13	H	0.211
14	H	0.211
15	H	0.212
16	H	0.212
17	H	0.209
18	H	0.213
19	H	0.209
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
	0.032	0.007	0.000	0.033
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.257	0.145	0.000
y	0.145	-41.199	0.000
z	0.000	0.000	-41.535

Traceless
	x	y	z
x	0.110	0.145	0.000
y	0.145	0.197	0.000
z	0.000	0.000	-0.307

Polar
3z²-r²	-0.614
x²-y²	-0.058
xy	0.145
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>	237.357
(<r²>)^1/2	15.406

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

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

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