CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-236.807887
Energy at 298.15K	-236.822703
Nuclear repulsion energy	255.516267

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3036	3015	73.50
2	A'	3028	3007	40.05
3	A'	3025	3005	47.73
4	A'	2976	2955	46.18
5	A'	2963	2943	17.53
6	A'	2958	2938	25.26
7	A'	2941	2921	63.53
8	A'	2905	2885	10.11
9	A'	1462	1451	6.17
10	A'	1455	1445	10.76
11	A'	1443	1433	13.20
12	A'	1435	1425	0.95
13	A'	1360	1351	3.92
14	A'	1356	1346	6.02
15	A'	1327	1318	0.79
16	A'	1317	1308	1.08
17	A'	1260	1251	1.20
18	A'	1157	1149	0.10
19	A'	1142	1134	0.61
20	A'	1044	1037	0.06
21	A'	946	939	2.87
22	A'	929	923	1.84
23	A'	797	791	0.97
24	A'	747	742	4.54
25	A'	426	423	0.21
26	A'	376	374	0.10
27	A'	210	209	0.01
28	A'	198	196	0.00
29	A'	78	77	0.00
30	A"	3042	3021	18.03
31	A"	3032	3011	28.01
32	A"	3027	3006	8.84
33	A"	2969	2948	1.13
34	A"	2962	2942	42.13
35	A"	2935	2914	0.20
36	A"	1453	1443	6.06
37	A"	1448	1438	0.08
38	A"	1447	1437	1.08
39	A"	1425	1415	0.03
40	A"	1356	1346	4.40
41	A"	1329	1319	0.28
42	A"	1268	1259	0.28
43	A"	1234	1225	1.93
44	A"	1137	1129	4.45
45	A"	1023	1016	2.78
46	A"	1009	1002	0.36
47	A"	959	952	7.53
48	A"	862	856	0.06
49	A"	744	739	0.26
50	A"	437	434	0.27
51	A"	299	297	0.03
52	A"	256	254	0.00
53	A"	211	210	0.07
54	A"	82	82	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40117.7 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 39840.9 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 PBEPBE/cc-pVTZ

A	B	C
0.21671	0.06138	0.05289

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.078	-0.183	0.000
C2	1.325	-0.801	0.000
H3	-0.815	-1.009	0.000
C4	-0.332	0.661	1.262
C5	-0.332	0.661	-1.262
C6	-0.332	-0.122	2.577
C7	-0.332	-0.122	-2.577
H8	2.094	-0.011	0.000
H9	1.493	-1.431	0.884
H10	1.493	-1.431	-0.884
H11	0.424	1.464	1.310
H12	0.424	1.464	-1.310
H13	-1.304	1.168	1.150
H14	-1.304	1.168	-1.150
H15	-0.578	0.532	3.425
H16	-0.578	0.532	-3.425
H17	-1.077	-0.931	2.556
H18	0.646	-0.576	2.789
H19	-1.077	-0.931	-2.556
H20	0.646	-0.576	-2.789

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		1.5331	1.1070	1.5393	1.5393	2.5901	2.5901	2.1788	2.1927	2.1927	2.1636	2.1636	2.1568	2.1568	3.5345	3.5345	2.8444	2.9086	2.8444	2.9086
C2	1.5331		2.1502	2.5445	2.5445	3.1379	3.1379	1.1021	1.0983	1.0983	2.7671	2.7671	3.4803	3.4803	4.1389	4.1389	3.5099	2.8797	3.5099	2.8797
H3	1.1070	2.1502		2.1481	2.1481	2.7678	2.7678	3.0754	2.5076	2.5076	3.0607	3.0607	2.5102	2.5102	3.7633	3.7633	2.5703	3.1785	2.5703	3.1785
C4	1.5393	2.5445	2.1481		2.5246	1.5299	3.9181	2.8159	2.8017	3.5088	1.1042	2.7991	1.1026	2.6501	2.1806	4.6956	2.1826	2.1948	4.2033	4.3476
C5	1.5393	2.5445	2.1481	2.5246		3.9181	1.5299	2.8159	3.5088	2.8017	2.7991	1.1042	2.6501	1.1026	4.6956	2.1806	4.2033	4.3476	2.1826	2.1948
C6	2.5901	3.1379	2.7678	1.5299	3.9181		5.1538	3.5408	2.8129	4.1256	2.1659	4.2657	2.1553	4.0620	1.0991	6.0426	1.1006	1.0988	5.2493	5.4736
C7	2.5901	3.1379	2.7678	3.9181	1.5299	5.1538		3.5408	4.1256	2.8129	4.2657	2.1659	4.0620	2.1553	6.0426	1.0991	5.2493	5.4736	1.1006	1.0988
H8	2.1788	1.1021	3.0754	2.8159	2.8159	3.5408	3.5408		1.7768	1.7768	2.5847	2.5847	3.7765	3.7765	4.3781	4.3781	4.1755	3.1933	4.1755	3.1933
H9	2.1927	1.0983	2.5076	2.8017	3.5088	2.8129	4.1256	1.7768		1.7673	3.1154	3.7864	3.8279	4.3265	3.8216	5.1683	3.1069	2.2542	4.3228	3.8654
H10	2.1927	1.0983	2.5076	3.5088	2.8017	4.1256	2.8129	1.7768	1.7673		3.7864	3.1154	4.3265	3.8279	5.1683	3.8216	4.3228	3.8654	3.1069	2.2542
H11	2.1636	2.7671	3.0607	1.1042	2.7991	2.1659	4.2657	2.5847	3.1154	3.7864		2.6204	1.7611	3.0214	2.5192	4.9292	3.0894	2.5295	4.7894	4.5845
H12	2.1636	2.7671	3.0607	2.7991	1.1042	4.2657	2.1659	2.5847	3.7864	3.1154	2.6204		3.0214	1.7611	4.9292	2.5192	4.7894	4.5845	3.0894	2.5295
H13	2.1568	3.4803	2.5102	1.1026	2.6501	2.1553	4.0620	3.7765	3.8279	4.3265	1.7611	3.0214		2.3003	2.4712	4.6759	2.5368	3.0874	4.2654	4.7292
H14	2.1568	3.4803	2.5102	2.6501	1.1026	4.0620	2.1553	3.7765	4.3265	3.8279	3.0214	1.7611	2.3003		4.6759	2.4712	4.2654	4.7292	2.5368	3.0874
H15	3.5345	4.1389	3.7633	2.1806	4.6956	1.0991	6.0426	4.3781	3.8216	5.1683	2.5192	4.9292	2.4712	4.6759		6.8502	1.7740	1.7693	6.1776	6.4302
H16	3.5345	4.1389	3.7633	4.6956	2.1806	6.0426	1.0991	4.3781	5.1683	3.8216	4.9292	2.5192	4.6759	2.4712	6.8502		6.1776	6.4302	1.7740	1.7693
H17	2.8444	3.5099	2.5703	2.1826	4.2033	1.1006	5.2493	4.1755	3.1069	4.3228	3.0894	4.7894	2.5368	4.2654	1.7740	6.1776		1.7748	5.1116	5.6273
H18	2.9086	2.8797	3.1785	2.1948	4.3476	1.0988	5.4736	3.1933	2.2542	3.8654	2.5295	4.5845	3.0874	4.7292	1.7693	6.4302	1.7748		5.6273	5.5790
H19	2.8444	3.5099	2.5703	4.2033	2.1826	5.2493	1.1006	4.1755	4.3228	3.1069	4.7894	3.0894	4.2654	2.5368	6.1776	1.7740	5.1116	5.6273		1.7748
H20	2.9086	2.8797	3.1785	4.3476	2.1948	5.4736	1.0988	3.1933	3.8654	2.2542	4.5845	2.5295	4.7292	3.0874	6.4302	1.7693	5.6273	5.5790	1.7748

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	110.477	C1	C2	H9	111.809
C1	C2	H10	111.809	C1	C4	C6	115.109
C1	C4	H11	108.746	C1	C4	H13	108.310
C1	C5	C7	115.109	C1	C5	H12	108.746
C1	C5	H14	108.310	C2	C1	H3	107.978
C2	C1	C4	111.823	C2	C1	C5	111.823
H3	C1	C4	107.406	H3	C1	C5	107.406
C4	C1	C5	110.180	C4	C6	H15	111.024
C4	C6	H17	111.089	C4	C6	H18	112.184
C5	C7	H16	111.024	C5	C7	H19	111.089
C5	C7	H20	112.184	C6	C4	H11	109.564
C6	C4	H13	108.830	C7	C5	H12	109.564
C7	C5	H14	108.830	H8	C2	H9	107.704
H8	C2	H10	107.704	H9	C2	H10	107.130
H11	C4	H13	105.878	H12	C5	H14	105.878
H15	C6	H17	107.504	H15	C6	H18	107.222
H16	C7	H19	107.504	H16	C7	H20	107.222
H17	C6	H18	107.594	H19	C7	H20	107.594

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.011
2	C	-0.287
3	H	0.051
4	C	-0.132
5	C	-0.132
6	C	-0.302
7	C	-0.302
8	H	0.080
9	H	0.089
10	H	0.089
11	H	0.069
12	H	0.069
13	H	0.073
14	H	0.073
15	H	0.095
16	H	0.095
17	H	0.088
18	H	0.092
19	H	0.088
20	H	0.092

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

	x	y	z	Total
	-0.086	0.040	0.000	0.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.100	0.203	0.000
y	0.203	-42.396	0.000
z	0.000	0.000	-42.900

Traceless
	x	y	z
x	0.548	0.203	0.000
y	0.203	0.104	0.000
z	0.000	0.000	-0.653

Polar
3z²-r²	-1.305
x²-y²	0.296
xy	0.203
xz	0.000
yz	0.000

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

	x	y	z
x	10.632	-0.420	0.000
y	-0.420	10.608	0.000
z	0.000	0.000	13.281

<r²> (average value of r²) Å²

<r²>	239.924
(<r²>)^1/2	15.489

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

using model chemistry: PBEPBE/cc-pVTZ

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: PBEPBE/cc-pVTZ

States and conformations

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