CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-236.924332
Energy at 298.15K	-236.939137
Nuclear repulsion energy	253.615974

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3027	3011	86.18
2	A'	3018	3001	95.91
3	A'	3017	3000	3.77
4	A'	2966	2950	54.69
5	A'	2959	2942	14.26
6	A'	2955	2939	20.79
7	A'	2933	2917	64.72
8	A'	2896	2880	12.65
9	A'	1479	1471	3.81
10	A'	1472	1464	4.19
11	A'	1459	1451	7.05
12	A'	1450	1442	0.59
13	A'	1379	1371	1.27
14	A'	1370	1363	2.70
15	A'	1341	1333	1.54
16	A'	1332	1325	1.28
17	A'	1271	1264	1.48
18	A'	1168	1161	0.06
19	A'	1136	1130	0.54
20	A'	1023	1018	0.03
21	A'	942	937	1.15
22	A'	936	931	2.32
23	A'	798	794	1.13
24	A'	743	739	2.67
25	A'	426	424	0.20
26	A'	374	372	0.09
27	A'	215	214	0.02
28	A'	198	197	0.01
29	A'	78	77	0.00
30	A"	3034	3017	21.29
31	A"	3023	3006	23.24
32	A"	3017	3000	18.64
33	A"	2959	2943	22.24
34	A"	2955	2939	20.46
35	A"	2926	2910	0.29
36	A"	1470	1462	3.00
37	A"	1464	1456	0.37
38	A"	1463	1455	0.33
39	A"	1440	1432	0.00
40	A"	1372	1365	0.15
41	A"	1338	1331	1.66
42	A"	1280	1273	3.59
43	A"	1247	1240	4.78
44	A"	1140	1134	6.29
45	A"	1028	1022	1.30
46	A"	997	991	0.00
47	A"	964	959	5.38
48	A"	851	847	0.03
49	A"	751	747	0.20
50	A"	437	435	0.11
51	A"	302	301	0.03
52	A"	261	260	0.01
53	A"	210	209	0.08
54	A"	81	81	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40186.3 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 39965.3 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 BLYP/6-31G(2df,p)

A	B	C
0.21290	0.06032	0.05195

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.074	-0.186	0.000
C2	1.347	-0.799	0.000
H3	-0.804	-1.020	0.000
C4	-0.338	0.664	1.273
C5	-0.338	0.664	-1.273
C6	-0.338	-0.124	2.600
C7	-0.338	-0.124	-2.600
H8	2.115	-0.006	0.000
H9	1.519	-1.430	0.885
H10	1.519	-1.430	-0.885
H11	0.412	1.475	1.327
H12	0.412	1.475	-1.327
H13	-1.317	1.164	1.160
H14	-1.317	1.164	-1.160
H15	-0.599	0.532	3.446
H16	-0.599	0.532	-3.446
H17	-1.076	-0.944	2.577
H18	0.645	-0.568	2.821
H19	-1.076	-0.944	-2.577
H20	0.645	-0.568	-2.821

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		1.5472	1.1086	1.5531	1.5531	2.6145	2.6145	2.1961	2.2061	2.2061	2.1803	2.1803	2.1713	2.1713	3.5588	3.5588	2.8671	2.9359	2.8671	2.9359
C2	1.5472		2.1621	2.5690	2.5690	3.1712	3.1712	1.1041	1.1005	1.1005	2.7937	2.7937	3.5065	3.5065	4.1749	4.1749	3.5401	2.9160	3.5401	2.9160
H3	1.1086	2.1621		2.1613	2.1613	2.7892	2.7892	3.0902	2.5193	2.5193	3.0760	3.0760	2.5258	2.5258	3.7847	3.7847	2.5923	3.2032	2.5923	3.2032
C4	1.5531	2.5690	2.1613		2.5461	1.5435	3.9527	2.8441	2.8251	3.5340	1.1062	2.8252	1.1047	2.6701	2.1923	4.7279	2.1974	2.2088	4.2368	4.3867
C5	1.5531	2.5690	2.1613	2.5461		3.9527	1.5435	2.8441	3.5340	2.8251	2.8252	1.1062	2.6701	1.1047	4.7279	2.1923	4.2368	4.3867	2.1974	2.2088
C6	2.6145	3.1712	2.7892	1.5435	3.9527		5.2006	3.5771	2.8450	4.1596	2.1774	4.3063	2.1659	4.0940	1.1016	6.0872	1.1029	1.1010	5.2933	5.5274
C7	2.6145	3.1712	2.7892	3.9527	1.5435	5.2006		3.5771	4.1596	2.8450	4.3063	2.1774	4.0940	2.1659	6.0872	1.1016	5.2933	5.5274	1.1029	1.1010
H8	2.1961	1.1041	3.0902	2.8441	2.8441	3.5771	3.5771		1.7795	1.7795	2.6181	2.6181	3.8070	3.8070	4.4190	4.4190	4.2077	3.2302	4.2077	3.2302
H9	2.2061	1.1005	2.5193	2.8251	3.5340	2.8450	4.1596	1.7795		1.7706	3.1394	3.8151	3.8528	4.3535	3.8585	5.2048	3.1354	2.2919	4.3539	3.9041
H10	2.2061	1.1005	2.5193	3.5340	2.8251	4.1596	2.8450	1.7795	1.7706		3.8151	3.1394	4.3535	3.8528	5.2048	3.8585	4.3539	3.9041	3.1354	2.2919
H11	2.1803	2.7937	3.0760	1.1062	2.8252	2.1774	4.3063	2.6181	3.1394	3.8151		2.6542	1.7640	3.0449	2.5296	4.9690	3.1026	2.5411	4.8275	4.6294
H12	2.1803	2.7937	3.0760	2.8252	1.1062	4.3063	2.1774	2.6181	3.8151	3.1394	2.6542		3.0449	1.7640	4.9690	2.5296	4.8275	4.6294	3.1026	2.5411
H13	2.1713	3.5065	2.5258	1.1047	2.6701	2.1659	4.0940	3.8070	3.8528	4.3535	1.7640	3.0449		2.3208	2.4777	4.7046	2.5513	3.0992	4.2976	4.7642
H14	2.1713	3.5065	2.5258	2.6701	1.1047	4.0940	2.1659	3.8070	4.3535	3.8528	3.0449	1.7640	2.3208		4.7046	2.4777	4.2976	4.7642	2.5513	3.0992
H15	3.5588	4.1749	3.7847	2.1923	4.7279	1.1016	6.0872	4.4190	3.8585	5.2048	2.5296	4.9690	2.4777	4.7046		6.8917	1.7782	1.7738	6.2193	6.4828
H16	3.5588	4.1749	3.7847	4.7279	2.1923	6.0872	1.1016	4.4190	5.2048	3.8585	4.9690	2.5296	4.7046	2.4777	6.8917		6.2193	6.4828	1.7782	1.7738
H17	2.8671	3.5401	2.5923	2.1974	4.2368	1.1029	5.2933	4.2077	3.1354	4.3539	3.1026	4.8275	2.5513	4.2976	1.7782	6.2193		1.7786	5.1537	5.6779
H18	2.9359	2.9160	3.2032	2.2088	4.3867	1.1010	5.5274	3.2302	2.2919	3.9041	2.5411	4.6294	3.0992	4.7642	1.7738	6.4828	1.7786		5.6779	5.6417
H19	2.8671	3.5401	2.5923	4.2368	2.1974	5.2933	1.1029	4.2077	4.3539	3.1354	4.8275	3.1026	4.2976	2.5513	6.2193	1.7782	5.1537	5.6779		1.7786
H20	2.9359	2.9160	3.2032	4.3867	2.2088	5.5274	1.1010	3.2302	3.9041	2.2919	4.6294	2.5411	4.7642	3.0992	6.4828	1.7738	5.6779	5.6417	1.7786

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	110.745	C1	C2	H9	111.749
C1	C2	H10	111.749	C1	C4	C6	115.192
C1	C4	H11	108.987	C1	C4	H13	108.378
C1	C5	C7	115.192	C1	C5	H12	108.987
C1	C5	H14	108.378	C2	C1	H3	107.859
C2	C1	C4	111.918	C2	C1	C5	111.918
H3	C1	C4	107.402	H3	C1	C5	107.402
C4	C1	C5	110.106	C4	C6	H15	110.842
C4	C6	H17	111.167	C4	C6	H18	112.195
C5	C7	H16	110.842	C5	C7	H19	111.167
C5	C7	H20	112.195	C6	C4	H11	109.411
C6	C4	H13	108.608	C7	C5	H12	109.411
C7	C5	H14	108.608	H8	C2	H9	107.635
H8	C2	H10	107.635	H9	C2	H10	107.113
H11	C4	H13	105.855	H12	C5	H14	105.855
H15	C6	H17	107.529	H15	C6	H18	107.281
H16	C7	H19	107.529	H16	C7	H20	107.281
H17	C6	H18	107.608	H19	C7	H20	107.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.110
2	C	-0.356
3	H	0.044
4	C	-0.129
5	C	-0.129
6	C	-0.355
7	C	-0.355
8	H	0.094
9	H	0.098
10	H	0.098
11	H	0.073
12	H	0.073
13	H	0.071
14	H	0.071
15	H	0.094
16	H	0.094
17	H	0.097
18	H	0.104
19	H	0.097
20	H	0.104

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

	x	y	z	Total
	-0.052	0.032	0.000	0.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.457	0.196	0.000
y	0.196	-41.653	0.000
z	0.000	0.000	-42.263

Traceless
	x	y	z
x	0.501	0.196	0.000
y	0.196	0.207	0.000
z	0.000	0.000	-0.708

Polar
3z²-r²	-1.415
x²-y²	0.196
xy	0.196
xz	0.000
yz	0.000

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

	x	y	z
x	9.501	-0.363	0.000
y	-0.363	9.392	0.000
z	0.000	0.000	11.893

<r²> (average value of r²) Å²

<r²>	243.172
(<r²>)^1/2	15.594

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

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

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