CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-237.048472
Energy at 298.15K	-237.063485
Nuclear repulsion energy	256.680159

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3001	69.01
2	A'	3134	2992	53.75
3	A'	3132	2990	27.64
4	A'	3083	2943	43.82
5	A'	3058	2920	12.37
6	A'	3054	2915	21.47
7	A'	3040	2902	63.24
8	A'	3011	2874	10.34
9	A'	1517	1448	5.40
10	A'	1508	1440	8.73
11	A'	1496	1429	10.97
12	A'	1487	1420	1.75
13	A'	1413	1349	2.73
14	A'	1413	1349	6.06
15	A'	1382	1319	1.18
16	A'	1368	1306	0.16
17	A'	1308	1248	0.99
18	A'	1203	1149	0.08
19	A'	1187	1133	0.71
20	A'	1087	1037	0.04
21	A'	983	938	2.51
22	A'	959	916	1.90
23	A'	824	787	1.01
24	A'	773	738	4.53
25	A'	435	415	0.22
26	A'	387	370	0.11
27	A'	226	216	0.01
28	A'	201	191	0.01
29	A'	82	78	0.00
30	A"	3149	3006	15.91
31	A"	3139	2997	25.03
32	A"	3134	2992	10.81
33	A"	3075	2936	0.00
34	A"	3057	2918	39.47
35	A"	3034	2896	0.54
36	A"	1507	1439	4.57
37	A"	1502	1434	0.11
38	A"	1500	1432	1.20
39	A"	1478	1411	0.03
40	A"	1408	1344	3.20
41	A"	1391	1328	0.11
42	A"	1312	1253	0.88
43	A"	1278	1220	3.03
44	A"	1181	1127	5.40
45	A"	1060	1012	2.70
46	A"	1048	1000	0.33
47	A"	991	946	6.22
48	A"	897	857	0.03
49	A"	767	732	0.27
50	A"	449	429	0.24
51	A"	313	299	0.02
52	A"	270	258	0.03
53	A"	211	201	0.06
54	A"	82	78	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41561.2 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 39678.5 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.21959	0.06193	0.05331

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.091	-0.183	0.000
C2	1.290	-0.836	0.000
H3	-0.846	-0.984	0.000
C4	-0.320	0.666	1.255
C5	-0.320	0.666	-1.255
C6	-0.320	-0.109	2.568
C7	-0.320	-0.109	-2.568
H8	2.077	-0.074	0.000
H9	1.439	-1.468	0.879
H10	1.439	-1.468	-0.879
H11	0.443	1.455	1.295
H12	0.443	1.455	-1.295
H13	-1.281	1.185	1.152
H14	-1.281	1.185	-1.152
H15	-0.564	0.546	3.408
H16	-0.564	0.546	-3.408
H17	-1.062	-0.914	2.551
H18	0.652	-0.560	2.781
H19	-1.062	-0.914	-2.551
H20	0.652	-0.560	-2.781

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	1.1004	1.5331	1.5331	2.5793	2.5793	2.1711	2.1827	2.1827	2.1554	2.1554	2.1478	2.1478	3.5175	3.5175	2.8252	2.9029	2.8252	2.9029
C2	1.5276		2.1405	2.5351	2.5351	3.1170	3.1170	1.0959	1.0924	1.0924	2.7647	2.7647	3.4669	3.4669	4.1189	4.1189	3.4702	2.8661	3.4702	2.8661
H3	1.1004	2.1405		2.1394	2.1394	2.7635	2.7635	3.0613	2.4950	2.4950	3.0474	3.0474	2.4939	2.4939	3.7468	3.7468	2.5608	3.1869	2.5608	3.1869
C4	1.5331	2.5351	2.1394		2.5110	1.5245	3.9014	2.8057	2.7914	3.4936	1.0980	2.7766	1.0965	2.6432	2.1700	4.6717	2.1736	2.1853	4.1874	4.3289
C5	1.5331	2.5351	2.1394	2.5110		3.9014	1.5245	2.8057	3.4936	2.7914	2.7766	1.0980	2.6432	1.0965	4.6717	2.1700	4.1874	4.3289	2.1736	2.1853
C6	2.5793	3.1170	2.7635	1.5245	3.9014		5.1361	3.5133	2.7919	4.1013	2.1560	4.2369	2.1452	4.0538	1.0932	6.0171	1.0946	1.0928	5.2344	5.4550
C7	2.5793	3.1170	2.7635	3.9014	1.5245	5.1361		3.5133	4.1013	2.7919	4.2369	2.1560	4.0538	2.1452	6.0171	1.0932	5.2344	5.4550	1.0946	1.0928
H8	2.1711	1.0959	3.0613	2.8057	2.8057	3.5133	3.5133		1.7671	1.7671	2.5856	2.5856	3.7667	3.7667	4.3565	4.3565	4.1310	3.1619	4.1310	3.1619
H9	2.1827	1.0924	2.4950	2.7914	3.4936	2.7919	4.1013	1.7671		1.7574	3.1158	3.7762	3.8090	4.3077	3.8038	5.1428	3.0589	2.2496	4.2804	3.8515
H10	2.1827	1.0924	2.4950	3.4936	2.7914	4.1013	2.7919	1.7671	1.7574		3.7762	3.1158	4.3077	3.8090	5.1428	3.8038	4.2804	3.8515	3.0589	2.2496
H11	2.1554	2.7647	3.0474	1.0980	2.7766	2.1560	4.2369	2.5856	3.1158	3.7762		2.5901	1.7510	3.0054	2.5112	4.8951	3.0743	2.5119	4.7607	4.5512
H12	2.1554	2.7647	3.0474	2.7766	1.0980	4.2369	2.1560	2.5856	3.7762	3.1158	2.5901		3.0054	1.7510	4.8951	2.5112	4.7607	4.5512	3.0743	2.5119
H13	2.1478	3.4669	2.4939	1.0965	2.6432	2.1452	4.0538	3.7667	3.8090	4.3077	1.7510	3.0054		2.3036	2.4521	4.6600	2.5313	3.0714	4.2613	4.7164
H14	2.1478	3.4669	2.4939	2.6432	1.0965	4.0538	2.1452	3.7667	4.3077	3.8090	3.0054	1.7510	2.3036		4.6600	2.4521	4.2613	4.7164	2.5313	3.0714
H15	3.5175	4.1189	3.7468	2.1700	4.6717	1.0932	6.0171	4.3565	3.8038	5.1428	2.5112	4.8951	2.4521	4.6600		6.8167	1.7648	1.7600	6.1554	6.4036
H16	3.5175	4.1189	3.7468	4.6717	2.1700	6.0171	1.0932	4.3565	5.1428	3.8038	4.8951	2.5112	4.6600	2.4521	6.8167		6.1554	6.4036	1.7648	1.7600
H17	2.8252	3.4702	2.5608	2.1736	4.1874	1.0946	5.2344	4.1310	3.0589	4.2804	3.0743	4.7607	2.5313	4.2613	1.7648	6.1554		1.7655	5.1014	5.6113
H18	2.9029	2.8661	3.1869	2.1853	4.3289	1.0928	5.4550	3.1619	2.2496	3.8515	2.5119	4.5512	3.0714	4.7164	1.7600	6.4036	1.7655		5.6113	5.5612
H19	2.8252	3.4702	2.5608	4.1874	2.1736	5.2344	1.0946	4.1310	4.2804	3.0589	4.7607	3.0743	4.2613	2.5313	6.1554	1.7648	5.1014	5.6113		1.7655
H20	2.9029	2.8661	3.1869	4.3289	2.1853	5.4550	1.0928	3.1619	3.8515	2.2496	4.5512	2.5119	4.7164	3.0714	6.4036	1.7600	5.6113	5.5612	1.7655

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	110.616	C1	C2	H9	111.755
C1	C2	H10	111.755	C1	C4	C6	115.035
C1	C4	H11	108.881	C1	C4	H13	108.377
C1	C5	C7	115.035	C1	C5	H12	108.881
C1	C5	H14	108.377	C2	C1	H3	107.970
C2	C1	C4	111.836	C2	C1	C5	111.836
H3	C1	C4	107.519	H3	C1	C5	107.519
C4	C1	C5	109.949	C4	C6	H15	110.912
C4	C6	H17	111.119	C4	C6	H18	112.170
C5	C7	H16	110.912	C5	C7	H19	111.119
C5	C7	H20	112.170	C6	C4	H11	109.522
C6	C4	H13	108.767	C7	C5	H12	109.522
C7	C5	H14	108.767	H8	C2	H9	107.704
H8	C2	H10	107.704	H9	C2	H10	107.101
H11	C4	H13	105.859	H12	C5	H14	105.859
H15	C6	H17	107.548	H15	C6	H18	107.247
H16	C7	H19	107.548	H16	C7	H20	107.247
H17	C6	H18	107.628	H19	C7	H20	107.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.008
2	C	-0.455
3	H	0.100
4	C	-0.227
5	C	-0.227
6	C	-0.460
7	C	-0.460
8	H	0.135
9	H	0.140
10	H	0.140
11	H	0.120
12	H	0.120
13	H	0.121
14	H	0.121
15	H	0.139
16	H	0.139
17	H	0.138
18	H	0.142
19	H	0.138
20	H	0.142

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

	x	y	z	Total
	-0.063	0.042	0.000	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.732	0.209	0.000
y	0.209	-40.976	0.000
z	0.000	0.000	-41.575

Traceless
	x	y	z
x	0.543	0.209	0.000
y	0.209	0.178	0.000
z	0.000	0.000	-0.721

Polar
3z²-r²	-1.441
x²-y²	0.244
xy	0.209
xz	0.000
yz	0.000

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

	x	y	z
x	9.185	-0.333	0.000
y	-0.333	9.142	0.000
z	0.000	0.000	11.353

<r²> (average value of r²) Å²

<r²>	237.147
(<r²>)^1/2	15.400

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

using model chemistry: mPW1PW91/6-31G(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: mPW1PW91/6-31G(2df,p)

States and conformations

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