CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-237.087722
Energy at 298.15K	-237.102765
Nuclear repulsion energy	256.781477

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	2993	83.58
2	A'	3120	2985	64.76
3	A'	3118	2983	34.37
4	A'	3072	2939	46.59
5	A'	3050	2918	13.49
6	A'	3045	2913	26.92
7	A'	3033	2901	67.88
8	A'	3002	2872	10.14
9	A'	1517	1452	6.25
10	A'	1508	1443	14.42
11	A'	1498	1433	14.53
12	A'	1490	1425	2.54
13	A'	1415	1354	2.53
14	A'	1413	1352	9.55
15	A'	1381	1321	0.95
16	A'	1368	1309	0.31
17	A'	1307	1251	0.91
18	A'	1200	1149	0.10
19	A'	1186	1135	0.86
20	A'	1084	1037	0.05
21	A'	983	940	2.74
22	A'	962	920	2.32
23	A'	825	790	1.07
24	A'	774	741	4.52
25	A'	436	418	0.20
26	A'	388	371	0.12
27	A'	224	215	0.02
28	A'	201	193	0.00
29	A'	82	78	0.00
30	A"	3135	3000	19.57
31	A"	3125	2989	27.27
32	A"	3119	2984	13.74
33	A"	3064	2931	0.08
34	A"	3049	2917	43.56
35	A"	3026	2895	0.63
36	A"	1508	1443	6.55
37	A"	1502	1437	0.05
38	A"	1501	1436	1.85
39	A"	1480	1416	0.09
40	A"	1410	1349	5.83
41	A"	1391	1331	0.07
42	A"	1314	1257	0.16
43	A"	1278	1222	1.49
44	A"	1180	1129	4.55
45	A"	1061	1015	3.03
46	A"	1046	1001	0.29
47	A"	994	951	7.63
48	A"	896	857	0.03
49	A"	770	737	0.26
50	A"	452	433	0.26
51	A"	313	300	0.02
52	A"	269	257	0.01
53	A"	213	204	0.07
54	A"	82	79	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41493.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 39697.2 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 mPW1PW91/6-311G**

A	B	C
0.21978	0.06194	0.05335

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.090	-0.182	0.000
C2	1.293	-0.830	0.000
H3	-0.841	-0.985	0.000
C4	-0.321	0.665	1.256
C5	-0.321	0.665	-1.256
C6	-0.321	-0.112	2.567
C7	-0.321	-0.112	-2.567
H8	2.076	-0.064	0.000
H9	1.444	-1.461	0.878
H10	1.444	-1.461	-0.878
H11	0.441	1.453	1.296
H12	0.441	1.453	-1.296
H13	-1.282	1.181	1.152
H14	-1.282	1.181	-1.152
H15	-0.565	0.542	3.408
H16	-0.565	0.542	-3.408
H17	-1.063	-0.915	2.548
H18	0.651	-0.562	2.779
H19	-1.063	-0.915	-2.548
H20	0.651	-0.562	-2.779

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		1.5269	1.0999	1.5328	1.5328	2.5787	2.5787	2.1686	2.1814	2.1814	2.1534	2.1534	2.1463	2.1463	3.5162	3.5162	2.8245	2.9009	2.8245	2.9009
C2	1.5269		2.1399	2.5337	2.5337	3.1165	3.1165	1.0953	1.0916	1.0916	2.7602	2.7602	3.4644	3.4644	4.1168	4.1168	3.4717	2.8648	3.4717	2.8648
H3	1.0999	2.1399		2.1383	2.1383	2.7613	2.7613	3.0590	2.4942	2.4942	3.0450	3.0450	2.4927	2.4927	3.7447	3.7447	2.5588	3.1823	2.5588	3.1823
C4	1.5328	2.5337	2.1383		2.5121	1.5241	3.9014	2.8026	2.7892	3.4916	1.0973	2.7779	1.0956	2.6431	2.1691	4.6719	2.1720	2.1843	4.1857	4.3282
C5	1.5328	2.5337	2.1383	2.5121		3.9014	1.5241	2.8026	3.4916	2.7892	2.7779	1.0973	2.6431	1.0956	4.6719	2.1691	4.1857	4.3282	2.1720	2.1843
C6	2.5787	3.1165	2.7613	1.5241	3.9014		5.1345	3.5126	2.7912	4.0997	2.1554	4.2376	2.1444	4.0527	1.0924	6.0157	1.0938	1.0920	5.2311	5.4525
C7	2.5787	3.1165	2.7613	3.9014	1.5241	5.1345		3.5126	4.0997	2.7912	4.2376	2.1554	4.0527	2.1444	6.0157	1.0924	5.2311	5.4525	1.0938	1.0920
H8	2.1686	1.0953	3.0590	2.8026	2.8026	3.5126	3.5126		1.7665	1.7665	2.5793	2.5793	3.7618	3.7618	4.3536	4.3536	4.1317	3.1627	4.1317	3.1627
H9	2.1814	1.0916	2.4942	2.7892	3.4916	2.7912	4.0997	1.7665		1.7561	3.1099	3.7715	3.8062	4.3049	3.8011	5.1398	3.0619	2.2473	4.2808	3.8485
H10	2.1814	1.0916	2.4942	3.4916	2.7892	4.0997	2.7912	1.7665	1.7561		3.7715	3.1099	4.3049	3.8062	5.1398	3.8011	4.2808	3.8485	3.0619	2.2473
H11	2.1534	2.7602	3.0450	1.0973	2.7779	2.1554	4.2376	2.5793	3.1099	3.7715		2.5926	1.7509	3.0061	2.5103	4.8961	3.0724	2.5111	4.7594	4.5514
H12	2.1534	2.7602	3.0450	2.7779	1.0973	4.2376	2.1554	2.5793	3.7715	3.1099	2.5926		3.0061	1.7509	4.8961	2.5103	4.7594	4.5514	3.0724	2.5111
H13	2.1463	3.4644	2.4927	1.0956	2.6431	2.1444	4.0527	3.7618	3.8062	4.3049	1.7509	3.0061		2.3031	2.4522	4.6595	2.5282	3.0698	4.2578	4.7143
H14	2.1463	3.4644	2.4927	2.6431	1.0956	4.0527	2.1444	3.7618	4.3049	3.8062	3.0061	1.7509	2.3031		4.6595	2.4522	4.2578	4.7143	2.5282	3.0698
H15	3.5162	4.1168	3.7447	2.1691	4.6719	1.0924	6.0157	4.3536	3.8011	5.1398	2.5103	4.8961	2.4522	4.6595		6.8157	1.7637	1.7587	6.1519	6.4012
H16	3.5162	4.1168	3.7447	4.6719	2.1691	6.0157	1.0924	4.3536	5.1398	3.8011	4.8961	2.5103	4.6595	2.4522	6.8157		6.1519	6.4012	1.7637	1.7587
H17	2.8245	3.4717	2.5588	2.1720	4.1857	1.0938	5.2311	4.1317	3.0619	4.2808	3.0724	4.7594	2.5282	4.2578	1.7637	6.1519		1.7648	5.0964	5.6072
H18	2.9009	2.8648	3.1823	2.1843	4.3282	1.0920	5.4525	3.1627	2.2473	3.8485	2.5111	4.5514	3.0698	4.7143	1.7587	6.4012	1.7648		5.6072	5.5580
H19	2.8245	3.4717	2.5588	4.1857	2.1720	5.2311	1.0938	4.1317	4.2808	3.0619	4.7594	3.0724	4.2578	2.5282	6.1519	1.7637	5.0964	5.6072		1.7648
H20	2.9009	2.8648	3.1823	4.3282	2.1843	5.4525	1.0920	3.1627	3.8485	2.2473	4.5514	2.5111	4.7143	3.0698	6.4012	1.7587	5.6072	5.5580	1.7648

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	110.506	C1	C2	H9	111.755
C1	C2	H10	111.755	C1	C4	C6	115.033
C1	C4	H11	108.791	C1	C4	H13	108.337
C1	C5	C7	115.033	C1	C5	H12	108.791
C1	C5	H14	108.337	C2	C1	H3	108.001
C2	C1	C4	111.798	C2	C1	C5	111.798
H3	C1	C4	107.487	H3	C1	C5	107.487
C4	C1	C5	110.056	C4	C6	H15	110.914
C4	C6	H17	111.062	C4	C6	H18	112.167
C5	C7	H16	110.914	C5	C7	H19	111.062
C5	C7	H20	112.167	C6	C4	H11	109.542
C6	C4	H13	108.783	C7	C5	H12	109.542
C7	C5	H14	108.783	H8	C2	H9	107.762
H8	C2	H10	107.762	H9	C2	H10	107.102
H11	C4	H13	105.965	H12	C5	H14	105.965
H15	C6	H17	107.553	H15	C6	H18	107.244
H16	C7	H19	107.553	H16	C7	H20	107.244
H17	C6	H18	107.687	H19	C7	H20	107.687

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.243
2	C	-0.299
3	H	0.126
4	C	-0.247
5	C	-0.247
6	C	-0.323
7	C	-0.323
8	H	0.115
9	H	0.122
10	H	0.122
11	H	0.120
12	H	0.120
13	H	0.121
14	H	0.121
15	H	0.122
16	H	0.122
17	H	0.116
18	H	0.119
19	H	0.116
20	H	0.119

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

	x	y	z	Total
	-0.074	0.031	0.000	0.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.519	0.151	0.000
y	0.151	-41.814	0.000
z	0.000	0.000	-42.221

Traceless
	x	y	z
x	0.498	0.151	0.000
y	0.151	0.056	0.000
z	0.000	0.000	-0.554

Polar
3z²-r²	-1.109
x²-y²	0.295
xy	0.151
xz	0.000
yz	0.000

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

	x	y	z
x	9.696	-0.342	0.000
y	-0.342	9.709	0.000
z	0.000	0.000	11.926

<r²> (average value of r²) Å²

<r²>	237.488
(<r²>)^1/2	15.411

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

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