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	-235.820573
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	3003	82.04
2	A'	3110	2992	79.60
3	A'	3106	2988	13.04
4	A'	3070	2954	32.43
5	A'	3050	2934	5.31
6	A'	3046	2930	19.43
7	A'	3035	2920	50.11
8	A'	3019	2904	3.04
9	A'	1586	1525	7.22
10	A'	1573	1513	13.44
11	A'	1564	1505	13.91
12	A'	1552	1493	0.68
13	A'	1467	1411	6.74
14	A'	1453	1397	6.92
15	A'	1419	1365	0.88
16	A'	1395	1342	1.45
17	A'	1342	1291	0.46
18	A'	1229	1182	0.09
19	A'	1187	1142	1.53
20	A'	1043	1004	0.30
21	A'	1006	968	2.49
22	A'	974	937	4.84
23	A'	847	814	3.29
24	A'	776	747	4.69
25	A'	442	425	0.29
26	A'	389	375	0.16
27	A'	234	225	0.05
28	A'	207	199	0.03
29	A'	90	87	0.00
30	A"	3125	3006	12.11
31	A"	3114	2996	19.78
32	A"	3107	2988	25.28
33	A"	3060	2944	0.73
34	A"	3048	2932	33.95
35	A"	3028	2913	1.02
36	A"	1575	1515	6.73
37	A"	1568	1508	0.57
38	A"	1562	1503	0.86
39	A"	1541	1482	0.01
40	A"	1462	1407	8.13
41	A"	1395	1342	0.23
42	A"	1353	1302	0.13
43	A"	1320	1270	1.24
44	A"	1198	1153	6.15
45	A"	1089	1047	3.66
46	A"	1049	1009	7.17
47	A"	1002	964	5.14
48	A"	883	849	0.01
49	A"	799	769	0.37
50	A"	464	446	0.57
51	A"	325	312	0.05
52	A"	273	262	0.02
53	A"	220	211	0.06
54	A"	96	93	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41993.0 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 40397.3 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 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
1	C	-0.223
2	C	-0.539
3	H	0.180
4	C	-0.351
5	C	-0.351
6	C	-0.558
7	C	-0.558
8	H	0.180
9	H	0.189
10	H	0.189
11	H	0.180
12	H	0.180
13	H	0.183
14	H	0.183
15	H	0.186
16	H	0.186
17	H	0.184
18	H	0.189
19	H	0.184
20	H	0.189

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

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.538	0.142	0.000
y	0.142	-41.499	0.000
z	0.000	0.000	-41.860

Traceless
	x	y	z
x	0.141	0.142	0.000
y	0.142	0.200	0.000
z	0.000	0.000	-0.341

Polar
3z²-r²	-0.683
x²-y²	-0.039
xy	0.142
xz	0.000
yz	0.000

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

	x	y	z
x	8.683	-0.107	0.000
y	-0.107	8.210	0.000
z	0.000	0.000	10.384

<r²> (average value of r²) Å²

<r²>	240.087
(<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-)