CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-235.749336
Energy at 298.15K	-235.764571
Nuclear repulsion energy	253.303045

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3006	34.91
2	A	3144	3001	64.00
3	A	3142	3000	33.25
4	A	3139	2997	43.12
5	A	3136	2994	29.93
6	A	3130	2988	4.08
7	A	3113	2972	11.49
8	A	3085	2945	8.79
9	A	3068	2929	40.78
10	A	3066	2927	14.57
11	A	3064	2925	20.06
12	A	3059	2920	24.91
13	A	3058	2919	2.42
14	A	3044	2906	9.88
15	A	1577	1506	21.15
16	A	1571	1500	3.74
17	A	1571	1499	4.96
18	A	1569	1498	15.57
19	A	1560	1489	4.19
20	A	1555	1484	0.39
21	A	1553	1482	1.29
22	A	1537	1467	0.42
23	A	1468	1401	12.45
24	A	1463	1397	5.28
25	A	1448	1383	14.69
26	A	1411	1347	2.93
27	A	1400	1336	3.14
28	A	1391	1328	1.52
29	A	1372	1310	0.28
30	A	1343	1282	0.45
31	A	1314	1254	1.43
32	A	1235	1179	1.76
33	A	1224	1169	5.62
34	A	1193	1138	4.00
35	A	1106	1056	3.74
36	A	1071	1022	0.19
37	A	1056	1008	2.48
38	A	997	952	0.68
39	A	987	942	3.70
40	A	965	921	5.04
41	A	921	879	1.62
42	A	896	855	2.09
43	A	834	796	1.00
44	A	765	730	5.89
45	A	455	434	0.24
46	A	447	426	0.40
47	A	386	368	0.13
48	A	327	312	0.07
49	A	264	252	0.00
50	A	253	242	0.01
51	A	233	222	0.02
52	A	184	175	0.07
53	A	117	112	0.01
54	A	82	78	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42247.1 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 40329.1 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 mPW1PW91/3-21G

A	B	C
0.22048	0.05700	0.04916

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.829	-0.214	0.164
H2	3.670	0.394	-0.183
H3	2.858	-0.245	1.259
H4	2.968	-1.235	-0.208
C5	-1.429	1.375	0.204
H6	-0.700	2.133	-0.097
H7	-2.415	1.690	-0.154
H8	-1.459	1.338	1.300
C9	1.489	0.358	-0.322
H10	1.382	1.389	0.037
H11	1.479	0.393	-1.420
C12	0.302	-0.489	0.163
H13	0.282	-0.494	1.263
C14	-1.070	-0.012	-0.352
H15	-1.023	0.047	-1.449
C16	-2.157	-1.026	0.040
H17	-1.931	-2.019	-0.363
H18	-2.217	-1.103	1.133
H19	-3.137	-0.714	-0.336
H20	0.459	-1.527	-0.162

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	C14	H15	C16	H17	H18	H19	H20
C1		1.0949	1.0957	1.0957	4.5452	4.2464	5.5886	4.6994	1.5369	2.1631	2.1679	2.5424	2.7884	3.9380	4.1844	5.0531	5.1179	5.2150	6.0081	2.7292
H2	1.0949		1.7748	1.7749	5.2074	4.7044	6.2223	5.4220	2.1867	2.5047	2.5162	3.4998	3.7900	4.7604	4.8734	6.0020	6.1018	6.2162	6.8989	3.7427
H3	1.0957	1.7748		1.7735	4.7024	4.4890	5.7920	4.5976	2.1772	2.5179	3.0796	2.7918	2.5882	4.2514	4.7412	5.2192	5.3581	5.1487	6.2212	3.0688
H4	1.0957	1.7749	1.7735		5.1299	4.9811	6.1271	5.3377	2.1776	3.0756	2.5170	2.7936	3.1510	4.2212	4.3716	5.1350	4.9634	5.3574	6.1287	2.5265
C5	4.5452	5.2074	4.7024	5.1299		1.0942	1.0957	1.0969	3.1341	2.8162	3.4727	2.5434	2.7453	1.5370	2.1591	2.5136	3.4772	2.7609	2.7515	3.4810
H6	4.2464	4.7044	4.4890	4.9811	1.0942		1.7723	1.7775	2.8265	2.2152	3.0865	2.8184	3.1163	2.1915	2.5066	3.4811	4.3387	3.7797	3.7550	3.8395
H7	5.5886	6.2223	5.7920	6.1271	1.0957	1.7723		1.7759	4.1282	3.8141	4.2956	3.4972	3.7483	2.1792	2.5134	2.7353	3.7468	3.0819	2.5167	4.3141
H8	4.6994	5.4220	4.5976	5.3377	1.0969	1.7775	1.7759		3.5039	3.1093	4.1136	2.7799	2.5268	2.1692	3.0685	2.7680	3.7762	2.5618	3.1153	3.7445
C9	1.5369	2.1867	2.1772	2.1776	3.1341	2.8265	4.1282	3.5039		1.0961	1.0979	1.5368	2.1668	2.5849	2.7700	3.9161	4.1649	4.2411	4.7483	2.1544
H10	2.1631	2.5047	2.5179	3.0756	2.8162	2.2152	3.8141	3.1093	1.0961		1.7672	2.1695	2.5012	2.8502	3.1291	4.2839	4.7694	4.5127	4.9982	3.0647
H11	2.1679	2.5162	3.0796	2.5170	3.4727	3.0865	4.2956	4.1136	1.0979	1.7672		2.1607	3.0683	2.7926	2.5258	4.1669	4.3082	4.7346	4.8691	2.5118
C12	2.5424	3.4998	2.7918	2.7936	2.5434	2.8184	3.4972	2.7799	1.5368	2.1695	2.1607		1.0997	1.5404	2.1542	2.5194	2.7574	2.7682	3.4821	1.0993
H13	2.7884	3.7900	2.5882	3.1510	2.7453	3.1163	3.7483	2.5268	2.1668	2.5012	3.0683	1.0997		2.1600	3.0574	2.7789	3.1407	2.5755	3.7805	1.7684
C14	3.9380	4.7604	4.2514	4.2212	1.5370	2.1915	2.1792	2.1692	2.5849	2.8502	2.7926	1.5404	2.1600		1.0994	1.5375	2.1840	2.1710	2.1835	2.1603
H15	4.1844	4.8734	4.7412	4.3716	2.1591	2.5066	2.5134	3.0685	2.7700	3.1291	2.5258	2.1542	3.0574	1.0994		2.1577	2.5047	3.0686	2.5077	2.5161
C16	5.0531	6.0020	5.2192	5.1350	2.5136	3.4811	2.7353	2.7680	3.9161	4.2839	4.1669	2.5194	2.7789	1.5375	2.1577		1.0957	1.0967	1.0955	2.6708
H17	5.1179	6.1018	5.3581	4.9634	3.4772	4.3387	3.7468	3.7762	4.1649	4.7694	4.3082	2.7574	3.1407	2.1840	2.5047	1.0957		1.7771	1.7776	2.4480
H18	5.2150	6.2162	5.1487	5.3574	2.7609	3.7797	3.0819	2.5618	4.2411	4.5127	4.7346	2.7682	2.5755	2.1710	3.0686	1.0967	1.7771		1.7762	3.0027
H19	6.0081	6.8989	6.2212	6.1287	2.7515	3.7550	2.5167	3.1153	4.7483	4.9982	4.8691	3.4821	3.7805	2.1835	2.5077	1.0955	1.7776	1.7762		3.6908
H20	2.7292	3.7427	3.0688	2.5265	3.4810	3.8395	4.3141	3.7445	2.1544	3.0647	2.5118	1.0993	1.7684	2.1603	2.5161	2.6708	2.4480	3.0027	3.6908

picture of Pentane, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	H10	109.331	C1	C9	H11	109.606
C1	C9	C12	111.611	H2	C1	H3	108.227
H2	C1	H4	108.231	H2	C1	C9	111.267
H3	C1	H4	108.055	H3	C1	C9	110.463
H4	C1	C9	110.494	C5	C14	C12	111.475
C5	C14	H15	108.829	C5	C14	C16	109.687
H6	C5	H7	108.057	H6	C5	H8	108.436
H6	C5	C14	111.691	H7	C5	H8	108.184
H7	C5	C14	110.614	H8	C5	C14	109.758
C9	C12	H13	109.422	C9	C12	C14	114.280
C9	C12	H20	108.480	H10	C9	H11	107.309
H10	C9	C12	109.841	H11	C9	C12	109.044
C12	C14	H15	108.219	C12	C14	C16	109.879
H13	C12	C14	108.649	H13	C12	H20	107.073
C14	C12	H20	108.696	C14	C16	H17	110.967
C14	C16	H18	109.879	C14	C16	H19	110.932
H15	C14	C16	108.690	H17	C16	H18	108.304
H17	C16	H19	108.436	H18	C16	H19	108.236

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.622
2	H	0.210
3	H	0.210
4	H	0.210
5	C	-0.597
6	H	0.212
7	H	0.209
8	H	0.205
9	C	-0.445
10	H	0.217
11	H	0.211
12	C	-0.376
13	H	0.204
14	C	-0.301
15	H	0.215
16	C	-0.593
17	H	0.208
18	H	0.206
19	H	0.207
20	H	0.208

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

	x	y	z	Total
	0.009	0.014	-0.040	0.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.641	0.014	0.021
y	0.014	-41.451	0.135
z	0.021	0.135	-41.052

Traceless
	x	y	z
x	-0.389	0.014	0.021
y	0.014	-0.105	0.135
z	0.021	0.135	0.494

Polar
3z²-r²	0.988
x²-y²	-0.189
xy	0.014
xz	0.021
yz	0.135

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	251.691
(<r²>)^1/2	15.865

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)

using model chemistry: mPW1PW91/3-21G

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, 2-methyl-)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)