CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-235.805410
Energy at 298.15K	-235.820594
Nuclear repulsion energy	254.904433

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3012	82.04
2	A'	3110	3001	79.60
3	A'	3106	2997	13.04
4	A'	3070	2963	32.43
5	A'	3050	2943	5.31
6	A'	3046	2939	19.43
7	A'	3035	2928	50.11
8	A'	3019	2913	3.04
9	A'	1586	1530	7.22
10	A'	1573	1518	13.44
11	A'	1564	1509	13.91
12	A'	1552	1497	0.68
13	A'	1467	1415	6.74
14	A'	1453	1402	6.92
15	A'	1419	1369	0.88
16	A'	1395	1346	1.45
17	A'	1342	1295	0.46
18	A'	1229	1186	0.09
19	A'	1187	1146	1.53
20	A'	1043	1007	0.30
21	A'	1006	971	2.49
22	A'	974	940	4.84
23	A'	847	817	3.29
24	A'	776	749	4.69
25	A'	442	426	0.29
26	A'	389	376	0.16
27	A'	234	225	0.05
28	A'	207	200	0.03
29	A'	90	87	0.00
30	A"	3125	3015	12.11
31	A"	3114	3005	19.78
32	A"	3107	2997	25.28
33	A"	3060	2953	0.73
34	A"	3048	2941	33.95
35	A"	3028	2922	1.02
36	A"	1575	1520	6.73
37	A"	1568	1513	0.57
38	A"	1562	1507	0.86
39	A"	1541	1487	0.01
40	A"	1462	1411	8.13
41	A"	1395	1346	0.23
42	A"	1353	1306	0.13
43	A"	1320	1273	1.24
44	A"	1198	1156	6.15
45	A"	1089	1050	3.66
46	A"	1049	1012	7.17
47	A"	1002	967	5.14
48	A"	883	852	0.01
49	A"	799	771	0.37
50	A"	464	448	0.57
51	A"	325	313	0.05
52	A"	273	263	0.02
53	A"	220	212	0.06
54	A"	96	93	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41993.0 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 40519.1 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/3-21G

A	B	C
0.21507	0.06101	0.05274

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.204	0.000
C2	-1.544	0.145	0.000
H3	0.315	1.259	0.000
C4	0.584	-0.469	1.269
C5	0.584	-0.469	-1.269
C6	0.246	0.269	2.583
C7	0.246	0.269	-2.583
H8	-1.874	-0.902	0.000
H9	-1.961	0.637	0.884
H10	-1.961	0.637	-0.884
H11	0.216	-1.504	1.319
H12	0.216	-1.504	-1.319
H13	1.677	-0.520	1.163
H14	1.677	-0.520	-1.163
H15	0.733	-0.218	3.436
H16	0.733	-0.218	-3.436
H17	0.594	1.308	2.538
H18	-0.832	0.276	2.771
H19	0.594	1.308	-2.538
H20	-0.832	0.276	-2.771

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		1.5449	1.1007	1.5511	1.5511	2.5951	2.5951	2.1762	2.1939	2.1939	2.1690	2.1690	2.1655	2.1655	3.5382	3.5382	2.8301	2.8939	2.8301	2.8939
C2	1.5449		2.1670	2.5526	2.5526	3.1447	3.1447	1.0977	1.0948	1.0948	2.7486	2.7486	3.4879	3.4879	4.1375	4.1375	3.5161	2.8636	3.5161	2.8636
H3	1.1007	2.1670		2.1613	2.1613	2.7670	2.7670	3.0759	2.5190	2.5190	3.0632	3.0632	2.5247	2.5247	3.7629	3.7629	2.5535	3.1558	2.5535	3.1558
C4	1.5511	2.5526	2.1613		2.5380	1.5442	3.9363	2.8000	2.8016	3.5125	1.0990	2.8111	1.0986	2.6668	2.1862	4.7137	2.1834	2.1949	4.2010	4.3453
C5	1.5511	2.5526	2.1613	2.5380		3.9363	1.5442	2.8000	3.5125	2.8016	2.8111	1.0990	2.6668	1.0986	4.7137	2.1862	4.2010	4.3453	2.1834	2.1949
C6	2.5951	3.1447	2.7670	1.5442	3.9363		5.1653	3.5405	2.8089	4.1262	2.1770	4.2853	2.1639	4.0866	1.0959	6.0574	1.0966	1.0947	5.2362	5.4609
C7	2.5951	3.1447	2.7670	3.9363	1.5442	5.1653		3.5405	4.1262	2.8089	4.2853	2.1770	4.0866	2.1639	6.0574	1.0959	5.2362	5.4609	1.0966	1.0947
H8	2.1762	1.0977	3.0759	2.8000	2.8000	3.5405	3.5405		1.7776	1.7776	2.5437	2.5437	3.7556	3.7556	4.3667	4.3667	4.1730	3.1859	4.1730	3.1859
H9	2.1939	1.0948	2.5190	2.8016	3.5125	2.8089	4.1262	1.7776		1.7686	3.0842	3.7653	3.8271	4.3314	3.8074	5.1622	3.1160	2.2276	4.3227	3.8422
H10	2.1939	1.0948	2.5190	3.5125	2.8016	4.1262	2.8089	1.7776	1.7686		3.7653	3.0842	4.3314	3.8271	5.1622	3.8074	4.3227	3.8422	3.1160	2.2276
H11	2.1690	2.7486	3.0632	1.0990	2.8111	2.1770	4.2853	2.5437	3.0842	3.7653		2.6378	1.7675	3.0433	2.5302	4.9524	3.0873	2.5249	4.7874	4.5817
H12	2.1690	2.7486	3.0632	2.8111	1.0990	4.2853	2.1770	2.5437	3.7653	3.0842	2.6378		3.0433	1.7675	4.9524	2.5302	4.7874	4.5817	3.0873	2.5249
H13	2.1655	3.4879	2.5247	1.0986	2.6668	2.1639	4.0866	3.7556	3.8271	4.3314	1.7675	3.0433		2.3267	2.4788	4.7044	2.5299	3.0841	4.2672	4.7334
H14	2.1655	3.4879	2.5247	2.6668	1.0986	4.0866	2.1639	3.7556	4.3314	3.8271	3.0433	1.7675	2.3267		4.7044	2.4788	4.2672	4.7334	2.5299	3.0841
H15	3.5382	4.1375	3.7629	2.1862	4.7137	1.0959	6.0574	4.3667	3.8074	5.1622	2.5302	4.9524	2.4788	4.7044		6.8711	1.7752	1.7710	6.1664	6.4197
H16	3.5382	4.1375	3.7629	4.7137	2.1862	6.0574	1.0959	4.3667	5.1622	3.8074	4.9524	2.5302	4.7044	2.4788	6.8711		6.1664	6.4197	1.7752	1.7710
H17	2.8301	3.5161	2.5535	2.1834	4.2010	1.0966	5.2362	4.1730	3.1160	4.3227	3.0873	4.7874	2.5299	4.2672	1.7752	6.1664		1.7757	5.0753	5.5926
H18	2.8939	2.8636	3.1558	2.1949	4.3453	1.0947	5.4609	3.1859	2.2276	3.8422	2.5249	4.5817	3.0841	4.7334	1.7710	6.4197	1.7757		5.5926	5.5414
H19	2.8301	3.5161	2.5535	4.2010	2.1834	5.2362	1.0966	4.1730	4.3227	3.1160	4.7874	3.0873	4.2672	2.5299	6.1664	1.7752	5.0753	5.5926		1.7757
H20	2.8939	2.8636	3.1558	4.3453	2.1949	5.4609	1.0947	3.1859	3.8422	2.2276	4.5817	2.5249	4.7334	3.0841	6.4197	1.7710	5.5926	5.5414	1.7757

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	109.720	C1	C2	H9	111.287
C1	C2	H10	111.287	C1	C4	C6	113.946
C1	C4	H11	108.659	C1	C4	H13	108.415
C1	C5	C7	113.946	C1	C5	H12	108.659
C1	C5	H14	108.415	C2	C1	H3	108.831
C2	C1	C4	111.076	C2	C1	C5	111.076
H3	C1	C4	107.976	H3	C1	C5	107.976
C4	C1	C5	109.798	C4	C6	H15	110.656
C4	C6	H17	110.389	C4	C6	H18	111.413
C5	C7	H16	110.656	C5	C7	H19	110.389
C5	C7	H20	111.413	C6	C4	H11	109.749
C6	C4	H13	108.757	C7	C5	H12	109.749
C7	C5	H14	108.757	H8	C2	H9	108.346
H8	C2	H10	108.346	H9	C2	H10	107.754
H11	C4	H13	107.088	H12	C5	H14	107.088
H15	C6	H17	108.127	H15	C6	H18	107.886
H16	C7	H19	108.127	H16	C7	H20	107.886
H17	C6	H18	108.255	H19	C7	H20	108.255

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.223	0.145
2	C	-0.539	-0.436
3	H	0.180	0.039
4	C	-0.351	-0.110
5	C	-0.351	-0.110
6	C	-0.558	-0.209
7	C	-0.558	-0.209
8	H	0.180	0.125
9	H	0.189	0.111
10	H	0.189	0.111
11	H	0.180	0.045
12	H	0.180	0.045
13	H	0.183	0.040
14	H	0.183	0.040
15	H	0.186	0.069
16	H	0.186	0.069
17	H	0.184	0.054
18	H	0.189	0.064
19	H	0.184	0.054
20	H	0.189	0.064

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

	x	y	z	Total
	0.030	0.008	0.000	0.031
CHELPG
AIM
ESP	-0.029	0.022	0.000	0.037

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.859	0.000	-0.000
y	0.000	-41.602	0.117
z	-0.000	0.117	-41.431

Traceless
	x	y	z
x	-0.343	0.000	-0.000
y	0.000	0.043	0.117
z	-0.000	0.117	0.300

Polar
3z²-r²	0.600
x²-y²	-0.257
xy	0.000
xz	-0.000
yz	0.117

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>	240.089
(<r²>)^1/2	15.495

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

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

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