CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-235.725470
Energy at 298.15K	-235.740628
Nuclear repulsion energy	255.594768

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3007	74.70
2	A'	3123	2996	73.48
3	A'	3119	2993	8.16
4	A'	3082	2957	29.73
5	A'	3054	2930	6.47
6	A'	3050	2926	18.89
7	A'	3041	2918	50.87
8	A'	3028	2905	2.96
9	A'	1580	1516	9.41
10	A'	1565	1501	17.46
11	A'	1557	1493	17.22
12	A'	1542	1480	1.49
13	A'	1459	1400	10.54
14	A'	1446	1387	8.76
15	A'	1414	1357	0.45
16	A'	1389	1333	1.40
17	A'	1338	1283	0.28
18	A'	1225	1175	0.12
19	A'	1192	1144	1.71
20	A'	1061	1017	0.25
21	A'	1003	963	3.01
22	A'	983	943	6.06
23	A'	846	812	3.58
24	A'	781	750	6.66
25	A'	443	425	0.34
26	A'	391	376	0.19
27	A'	235	225	0.04
28	A'	206	197	0.04
29	A'	87	84	0.00
30	A"	3136	3009	9.20
31	A"	3127	3000	18.71
32	A"	3120	2993	23.93
33	A"	3072	2948	0.17
34	A"	3052	2928	34.82
35	A"	3035	2911	0.99
36	A"	1568	1504	8.11
37	A"	1560	1497	1.64
38	A"	1554	1491	0.69
39	A"	1530	1468	0.02
40	A"	1455	1396	12.99
41	A"	1391	1334	0.06
42	A"	1347	1293	0.01
43	A"	1313	1260	0.66
44	A"	1198	1149	5.66
45	A"	1088	1044	5.47
46	A"	1048	1005	6.31
47	A"	1014	972	8.64
48	A"	894	858	0.01
49	A"	794	762	0.49
50	A"	463	444	0.80
51	A"	325	312	0.04
52	A"	275	264	0.03
53	A"	220	211	0.07
54	A"	90	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42021.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 40315.5 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 B3PW91/3-21G*

A	B	C
0.21679	0.06146	0.05313

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.207	0.000
C2	-1.536	0.116	0.000
H3	0.295	1.269	0.000
C4	0.593	-0.456	1.264
C5	0.593	-0.456	-1.264
C6	0.235	0.270	2.573
C7	0.235	0.270	-2.573
H8	-1.845	-0.938	0.000
H9	-1.964	0.601	0.885
H10	-1.964	0.601	-0.885
H11	0.247	-1.499	1.309
H12	0.247	-1.499	-1.309
H13	1.688	-0.483	1.161
H14	1.688	-0.483	-1.161
H15	0.734	-0.204	3.428
H16	0.734	-0.204	-3.428
H17	0.555	1.319	2.529
H18	-0.844	0.247	2.760
H19	0.555	1.319	-2.529
H20	-0.844	0.247	-2.760

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		1.5392	1.1020	1.5456	1.5456	2.5845	2.5845	2.1718	2.1901	2.1901	2.1645	2.1645	2.1622	2.1622	3.5292	3.5292	2.8178	2.8868	2.8178	2.8868
C2	1.5392		2.1641	2.5418	2.5418	3.1275	3.1275	1.0986	1.0958	1.0958	2.7390	2.7390	3.4793	3.4793	4.1236	4.1236	3.4952	2.8487	3.4952	2.8487
H3	1.1020	2.1641		2.1589	2.1589	2.7610	2.7610	3.0744	2.5167	2.5167	3.0621	3.0621	2.5217	2.5217	3.7563	3.7563	2.5431	3.1562	2.5431	3.1562
C4	1.5456	2.5418	2.1589		2.5275	1.5391	3.9212	2.7886	2.7934	3.5035	1.1001	2.7974	1.0998	2.6608	2.1830	4.7002	2.1797	2.1911	4.1877	4.3306
C5	1.5456	2.5418	2.1589	2.5275		3.9212	1.5391	2.7886	3.5035	2.7934	2.7974	1.1001	2.6608	1.0998	4.7002	2.1830	4.1877	4.3306	2.1797	2.1911
C6	2.5845	3.1275	2.7610	1.5391	3.9212		5.1460	3.5221	2.7924	4.1112	2.1741	4.2656	2.1614	4.0772	1.0968	6.0399	1.0975	1.0956	5.2188	5.4414
C7	2.5845	3.1275	2.7610	3.9212	1.5391	5.1460		3.5221	4.1112	2.7924	4.2656	2.1741	4.0772	2.1614	6.0399	1.0968	5.2188	5.4414	1.0975	1.0956
H8	2.1718	1.0986	3.0744	2.7886	2.7886	3.5221	3.5221		1.7793	1.7793	2.5307	2.5307	3.7469	3.7469	4.3518	4.3518	4.1533	3.1663	4.1533	3.1663
H9	2.1901	1.0958	2.5167	2.7934	3.5035	2.7924	4.1112	1.7793		1.7692	3.0791	3.7565	3.8200	4.3246	3.7939	5.1499	3.0929	2.2131	4.3030	3.8294
H10	2.1901	1.0958	2.5167	3.5035	2.7934	4.1112	2.7924	1.7793	1.7692		3.7565	3.0791	4.3246	3.8200	5.1499	3.7939	4.3030	3.8294	3.0929	2.2131
H11	2.1645	2.7390	3.0621	1.1001	2.7974	2.1741	4.2656	2.5307	3.0791	3.7565		2.6172	1.7693	3.0347	2.5308	4.9342	3.0859	2.5195	4.7710	4.5603
H12	2.1645	2.7390	3.0621	2.7974	1.1001	4.2656	2.1741	2.5307	3.7565	3.0791	2.6172		3.0347	1.7693	4.9342	2.5308	4.7710	4.5603	3.0859	2.5195
H13	2.1622	3.4793	2.5217	1.0998	2.6608	2.1614	4.0772	3.7469	3.8200	4.3246	1.7693	3.0347		2.3226	2.4749	4.6955	2.5301	3.0828	4.2603	4.7250
H14	2.1622	3.4793	2.5217	2.6608	1.0998	4.0772	2.1614	3.7469	4.3246	3.8200	3.0347	1.7693	2.3226		4.6955	2.4749	4.2603	4.7250	2.5301	3.0828
H15	3.5292	4.1236	3.7563	2.1830	4.7002	1.0968	6.0399	4.3518	3.7939	5.1499	2.5308	4.9342	2.4749	4.6955		6.8552	1.7764	1.7717	6.1509	6.4018
H16	3.5292	4.1236	3.7563	4.7002	2.1830	6.0399	1.0968	4.3518	5.1499	3.7939	4.9342	2.5308	4.6955	2.4749	6.8552		6.1509	6.4018	1.7764	1.7717
H17	2.8178	3.4952	2.5431	2.1797	4.1877	1.0975	5.2188	4.1533	3.0929	4.3030	3.0859	4.7710	2.5301	4.2603	1.7764	6.1509		1.7774	5.0586	5.5754
H18	2.8868	2.8487	3.1562	2.1911	4.3306	1.0956	5.4414	3.1663	2.2131	3.8294	2.5195	4.5603	3.0828	4.7250	1.7717	6.4018	1.7774		5.5754	5.5205
H19	2.8178	3.4952	2.5431	4.1877	2.1797	5.2188	1.0975	4.1533	4.3030	3.0929	4.7710	3.0859	4.2603	2.5301	6.1509	1.7764	5.0586	5.5754		1.7774
H20	2.8868	2.8487	3.1562	4.3306	2.1911	5.4414	1.0956	3.1663	3.8294	2.2131	4.5603	2.5195	4.7250	3.0828	6.4018	1.7717	5.5754	5.5205	1.7774

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	109.713	C1	C2	H9	111.324
C1	C2	H10	111.324	C1	C4	C6	113.823
C1	C4	H11	108.619	C1	C4	H13	108.458
C1	C5	C7	113.823	C1	C5	H12	108.619
C1	C5	H14	108.458	C2	C1	H3	108.923
C2	C1	C4	110.969	C2	C1	C5	110.969
H3	C1	C4	108.093	H3	C1	C5	108.093
C4	C1	C5	109.701	C4	C6	H15	110.702
C4	C6	H17	110.400	C4	C6	H18	111.424
C5	C7	H16	110.702	C5	C7	H19	110.400
C5	C7	H20	111.424	C6	C4	H11	109.808
C6	C4	H13	108.836	C7	C5	H12	109.808
C7	C5	H14	108.836	H8	C2	H9	108.358
H8	C2	H10	108.358	H9	C2	H10	107.658
H11	C4	H13	107.074	H12	C5	H14	107.074
H15	C6	H17	108.106	H15	C6	H18	107.816
H16	C7	H19	108.106	H16	C7	H20	107.816
H17	C6	H18	108.275	H19	C7	H20	108.275

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.262
2	C	-0.597
3	H	0.206
4	C	-0.398
5	C	-0.398
6	C	-0.621
7	C	-0.621
8	H	0.201
9	H	0.210
10	H	0.210
11	H	0.204
12	H	0.204
13	H	0.207
14	H	0.207
15	H	0.208
16	H	0.208
17	H	0.206
18	H	0.210
19	H	0.206
20	H	0.210

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

	x	y	z	Total
	0.033	0.007	0.000	0.033
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.252	0.144	0.000
y	0.144	-41.199	0.000
z	0.000	0.000	-41.534

Traceless
	x	y	z
x	0.114	0.144	0.000
y	0.144	0.194	0.000
z	0.000	0.000	-0.309

Polar
3z²-r²	-0.618
x²-y²	-0.053
xy	0.144
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>	238.400
(<r²>)^1/2	15.440

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

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

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