CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-236.797332
Energy at 298.15K	-236.812374
Nuclear repulsion energy	256.573948

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	2995	76.41
2	A'	3141	2987	53.91
3	A'	3137	2984	37.71
4	A'	3088	2936	49.74
5	A'	3067	2916	12.94
6	A'	3061	2911	21.81
7	A'	3045	2896	67.40
8	A'	3014	2867	12.06
9	A'	1544	1469	6.48
10	A'	1534	1458	10.43
11	A'	1523	1448	13.61
12	A'	1513	1439	1.32
13	A'	1439	1369	2.15
14	A'	1438	1367	8.18
15	A'	1396	1328	1.17
16	A'	1385	1317	0.10
17	A'	1320	1256	1.07
18	A'	1214	1154	0.12
19	A'	1197	1138	0.98
20	A'	1095	1041	0.05
21	A'	993	944	2.51
22	A'	969	921	2.40
23	A'	832	791	1.15
24	A'	779	741	5.00
25	A'	438	417	0.20
26	A'	391	372	0.14
27	A'	231	220	0.01
28	A'	203	193	0.00
29	A'	82	78	0.00
30	A"	3155	3001	16.95
31	A"	3145	2991	31.14
32	A"	3140	2986	9.81
33	A"	3080	2929	0.03
34	A"	3065	2915	40.92
35	A"	3039	2890	0.54
36	A"	1533	1458	5.86
37	A"	1528	1453	0.06
38	A"	1526	1451	1.42
39	A"	1504	1430	0.05
40	A"	1435	1364	4.49
41	A"	1410	1341	0.02
42	A"	1325	1260	0.68
43	A"	1289	1226	2.74
44	A"	1191	1132	5.66
45	A"	1071	1019	3.11
46	A"	1057	1005	0.30
47	A"	1001	952	7.52
48	A"	905	861	0.04
49	A"	775	737	0.29
50	A"	455	433	0.34
51	A"	322	306	0.02
52	A"	275	261	0.04
53	A"	215	205	0.07
54	A"	81	77	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41867.9 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 39816.3 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 HSEh1PBE/6-31G*

A	B	C
0.22017	0.06190	0.05329

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.099	-0.182	0.000
C2	1.273	-0.854	0.000
H3	-0.867	-0.973	0.000
C4	-0.314	0.671	1.256
C5	-0.314	0.671	-1.256
C6	-0.314	-0.105	2.569
C7	-0.314	-0.105	-2.569
H8	2.071	-0.100	0.000
H9	1.414	-1.489	0.881
H10	1.414	-1.489	-0.881
H11	0.459	1.453	1.291
H12	0.459	1.453	-1.291
H13	-1.273	1.199	1.157
H14	-1.273	1.199	-1.157
H15	-0.549	0.553	3.413
H16	-0.549	0.553	-3.413
H17	-1.064	-0.905	2.554
H18	0.658	-0.565	2.776
H19	-1.064	-0.905	-2.554
H20	0.658	-0.565	-2.776

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		1.5276	1.1028	1.5337	1.5337	2.5789	2.5789	2.1716	2.1847	2.1847	2.1566	2.1566	2.1505	2.1505	3.5199	3.5199	2.8244	2.9028	2.8244	2.9028
C2	1.5276		2.1431	2.5344	2.5344	3.1110	3.1110	1.0982	1.0948	1.0948	2.7662	2.7662	3.4692	3.4692	4.1165	4.1165	3.4621	2.8580	3.4621	2.8580
H3	1.1028	2.1431		2.1418	2.1418	2.7674	2.7674	3.0652	2.4990	2.4990	3.0515	3.0515	2.4945	2.4945	3.7519	3.7519	2.5625	3.1935	2.5625	3.1935
C4	1.5337	2.5344	2.1418		2.5127	1.5246	3.9030	2.8041	2.7915	3.4955	1.1002	2.7747	1.0989	2.6504	2.1725	4.6766	2.1749	2.1868	4.1911	4.3282
C5	1.5337	2.5344	2.1418	2.5127		3.9030	1.5246	2.8041	3.4955	2.7915	2.7747	1.1002	2.6504	1.0989	4.6766	2.1725	4.1911	4.3282	2.1749	2.1868
C6	2.5789	3.1110	2.7674	1.5246	3.9030		5.1376	3.5054	2.7840	4.0989	2.1580	4.2336	2.1473	4.0626	1.0954	6.0223	1.0968	1.0951	5.2389	5.4520
C7	2.5789	3.1110	2.7674	3.9030	1.5246	5.1376		3.5054	4.0989	2.7840	4.2336	2.1580	4.0626	2.1473	6.0223	1.0954	5.2389	5.4520	1.0968	1.0951
H8	2.1716	1.0982	3.0652	2.8041	2.8041	3.5054	3.5054		1.7710	1.7710	2.5842	2.5842	3.7696	3.7696	4.3519	4.3519	4.1231	3.1497	4.1231	3.1497
H9	2.1847	1.0948	2.4990	2.7915	3.4955	2.7840	4.0989	1.7710		1.7615	3.1200	3.7793	3.8105	4.3125	3.7990	5.1436	3.0465	2.2400	4.2754	3.8468
H10	2.1847	1.0948	2.4990	3.4955	2.7915	4.0989	2.7840	1.7710	1.7615		3.7793	3.1200	4.3125	3.8105	5.1436	3.7990	4.2754	3.8468	3.0465	2.2400
H11	2.1566	2.7662	3.0515	1.1002	2.7747	2.1580	4.2336	2.5842	3.1200	3.7793		2.5822	1.7554	3.0099	2.5156	4.8943	3.0781	2.5134	4.7608	4.5447
H12	2.1566	2.7662	3.0515	2.7747	1.1002	4.2336	2.1580	2.5842	3.7793	3.1200	2.5822		3.0099	1.7554	4.8943	2.5156	4.7608	4.5447	3.0781	2.5134
H13	2.1505	3.4692	2.4945	1.0989	2.6504	2.1473	4.0626	3.7696	3.8105	4.3125	1.7554	3.0099		2.3150	2.4553	4.6722	2.5340	3.0755	4.2715	4.7236
H14	2.1505	3.4692	2.4945	2.6504	1.0989	4.0626	2.1473	3.7696	4.3125	3.8105	3.0099	1.7554	2.3150		4.6722	2.4553	4.2715	4.7236	2.5340	3.0755
H15	3.5199	4.1165	3.7519	2.1725	4.6766	1.0954	6.0223	4.3519	3.7990	5.1436	2.5156	4.8943	2.4553	4.6722		6.8257	1.7686	1.7638	6.1639	6.4038
H16	3.5199	4.1165	3.7519	4.6766	2.1725	6.0223	1.0954	4.3519	5.1436	3.7990	4.8943	2.5156	4.6722	2.4553	6.8257		6.1639	6.4038	1.7686	1.7638
H17	2.8244	3.4621	2.5625	2.1749	4.1911	1.0968	5.2389	4.1231	3.0465	4.2754	3.0781	4.7608	2.5340	4.2715	1.7686	6.1639		1.7690	5.1080	5.6116
H18	2.9028	2.8580	3.1935	2.1868	4.3282	1.0951	5.4520	3.1497	2.2400	3.8468	2.5134	4.5447	3.0755	4.7236	1.7638	6.4038	1.7690		5.6116	5.5522
H19	2.8244	3.4621	2.5625	4.1911	2.1749	5.2389	1.0968	4.1231	4.2754	3.0465	4.7608	3.0781	4.2715	2.5340	6.1639	1.7686	5.1080	5.6116		1.7690
H20	2.9028	2.8580	3.1935	4.3282	2.1868	5.4520	1.0951	3.1497	3.8468	2.2400	4.5447	2.5134	4.7236	3.0755	6.4038	1.7638	5.6116	5.5522	1.7690

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	110.525	C1	C2	H9	111.777
C1	C2	H10	111.777	C1	C4	C6	114.972
C1	C4	H11	108.812	C1	C4	H13	108.418
C1	C5	C7	114.972	C1	C5	H12	108.812
C1	C5	H14	108.418	C2	C1	H3	108.040
C2	C1	C4	111.764	C2	C1	C5	111.764
H3	C1	C4	107.531	H3	C1	C5	107.531
C4	C1	C5	110.006	C4	C6	H15	110.966
C4	C6	H17	111.075	C4	C6	H18	112.141
C5	C7	H16	110.966	C5	C7	H19	111.075
C5	C7	H20	112.141	C6	C4	H11	109.538
C6	C4	H13	108.787	C7	C5	H12	109.538
C7	C5	H14	108.787	H8	C2	H9	107.714
H8	C2	H10	107.714	H9	C2	H10	107.130
H11	C4	H13	105.926	H12	C5	H14	105.926
H15	C6	H17	107.557	H15	C6	H18	107.262
H16	C7	H19	107.557	H16	C7	H20	107.262
H17	C6	H18	107.623	H19	C7	H20	107.623

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.113
2	C	-0.518
3	H	0.146
4	C	-0.304
5	C	-0.304
6	C	-0.520
7	C	-0.520
8	H	0.161
9	H	0.170
10	H	0.170
11	H	0.155
12	H	0.155
13	H	0.157
14	H	0.157
15	H	0.169
16	H	0.169
17	H	0.166
18	H	0.170
19	H	0.166
20	H	0.170

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

	x	y	z	Total
	-0.058	0.030	0.000	0.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.042	0.156	0.000
y	0.156	-41.291	0.000
z	0.000	0.000	-41.691

Traceless
	x	y	z
x	0.448	0.156	0.000
y	0.156	0.076	0.000
z	0.000	0.000	-0.524

Polar
3z²-r²	-1.049
x²-y²	0.248
xy	0.156
xz	0.000
yz	0.000

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

	x	y	z
x	8.955	-0.277	0.000
y	-0.277	8.909	0.000
z	0.000	0.000	10.904

<r²> (average value of r²) Å²

<r²>	237.333
(<r²>)^1/2	15.406

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

using model chemistry: HSEh1PBE/6-31G*

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: HSEh1PBE/6-31G*

States and conformations

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