CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-236.730142
Energy at 298.15K	-236.745050
Nuclear repulsion energy	251.803685

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3034	36.49
2	A	3048	3031	27.49
3	A	3045	3028	34.33
4	A	3040	3022	49.86
5	A	3037	3019	50.10
6	A	3033	3015	5.40
7	A	2997	2979	35.64
8	A	2968	2951	10.91
9	A	2963	2946	31.66
10	A	2960	2943	29.09
11	A	2956	2939	34.51
12	A	2951	2934	39.26
13	A	2932	2915	28.32
14	A	2925	2908	5.03
15	A	1434	1426	8.83
16	A	1431	1422	3.18
17	A	1426	1418	3.46
18	A	1421	1413	9.77
19	A	1418	1409	0.68
20	A	1415	1407	1.15
21	A	1407	1399	0.47
22	A	1399	1391	0.08
23	A	1352	1344	2.09
24	A	1349	1341	1.53
25	A	1340	1332	4.26
26	A	1333	1325	6.73
27	A	1310	1302	1.88
28	A	1296	1289	0.50
29	A	1275	1267	0.44
30	A	1241	1234	2.07
31	A	1215	1208	3.17
32	A	1156	1149	2.67
33	A	1151	1145	0.35
34	A	1134	1127	2.41
35	A	1067	1061	0.27
36	A	1035	1029	0.19
37	A	993	987	0.18
38	A	945	939	3.57
39	A	933	927	0.28
40	A	891	886	2.11
41	A	883	878	0.09
42	A	834	830	1.35
43	A	806	802	0.70
44	A	728	724	3.13
45	A	434	432	0.03
46	A	429	427	0.24
47	A	369	367	0.14
48	A	310	308	0.02
49	A	257	255	0.00
50	A	248	246	0.00
51	A	223	222	0.02
52	A	174	173	0.02
53	A	114	113	0.02
54	A	81	80	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40081.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 39848.8 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-pVDZ

A	B	C
0.21856	0.05632	0.04848

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.846	-0.211	0.152
H2	3.694	0.411	-0.197
H3	2.905	-0.267	1.260
H4	3.003	-1.240	-0.236
C5	-1.450	1.380	0.196
H6	-0.725	2.158	-0.118
H7	-2.449	1.693	-0.170
H8	-1.486	1.381	1.307
C9	1.499	0.358	-0.305
H10	1.398	1.401	0.066
H11	1.482	0.428	-1.416
C12	0.305	-0.483	0.163
H13	0.292	-0.520	1.278
C14	-1.077	-0.013	-0.335
H15	-1.028	0.046	-1.448
C16	-2.160	-1.037	0.034
H17	-1.926	-2.042	-0.373
H18	-2.250	-1.137	1.138
H19	-3.154	-0.736	-0.355
H20	0.460	-1.535	-0.170

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		1.1088	1.1105	1.1106	4.5808	4.2933	5.6362	4.7574	1.5314	2.1685	2.1741	2.5556	2.8075	3.9575	4.1991	5.0743	5.1380	5.2720	6.0438	2.7472
H2	1.1088		1.7899	1.7903	5.2492	4.7524	6.2761	5.4808	2.1982	2.5146	2.5256	3.5241	3.8230	4.7918	4.8988	6.0348	6.1351	6.2859	6.9454	3.7747
H3	1.1105	1.7899		1.7874	4.7756	4.5770	5.8782	4.6903	2.1939	2.5446	3.1090	2.8307	2.6253	4.2967	4.7852	5.2676	5.4002	5.2296	6.2880	3.1034
H4	1.1106	1.7903	1.7874		5.1837	5.0447	6.1909	5.4220	2.1945	3.1047	2.5465	2.8304	3.1870	4.2609	4.4009	5.1732	4.9955	5.4303	6.1782	2.5606
C5	4.5808	5.2492	4.7756	5.1837		1.1085	1.1095	1.1119	3.1610	2.8504	3.4784	2.5589	2.7951	1.5361	2.1578	2.5238	3.5013	2.8037	2.7716	3.5032
H6	4.2933	4.7524	4.5770	5.0447	1.1085		1.7870	1.7919	2.8673	2.2609	3.0900	2.8479	3.1856	2.2095	2.5136	3.5051	4.3756	3.8412	3.7851	3.8778
H7	5.6362	6.2761	5.8782	6.1909	1.1095	1.7870		1.7905	4.1705	3.8655	4.3140	3.5254	3.8086	2.1955	2.5225	2.7523	3.7766	3.1233	2.5350	4.3449
H8	4.7574	5.4808	4.6903	5.4220	1.1119	1.7919	1.7905		3.5437	3.1391	4.1392	2.8268	2.6032	2.1924	3.0951	2.8145	3.8389	2.6372	3.1663	3.8038
C9	1.5314	2.1982	2.1939	2.1945	3.1610	2.8673	4.1705	3.5437		1.1117	1.1136	1.5339	2.1751	2.6028	2.7913	3.9304	4.1831	4.2863	4.7803	2.1632
H10	2.1685	2.5146	2.5446	3.1047	2.8504	2.2609	3.8655	3.1391	1.1117		1.7750	2.1799	2.5251	2.8778	3.1641	4.3124	4.8056	4.5708	5.0456	3.0904
H11	2.1741	2.5256	3.1090	2.5465	3.4784	3.0900	4.3140	4.1392	1.1136	1.7750		2.1702	3.0936	2.8129	2.5395	4.1849	4.3368	4.7854	4.8965	2.5399
C12	2.5556	3.5241	2.8307	2.8304	2.5589	2.8479	3.5254	2.8268	1.5339	2.1799	2.1702		1.1155	1.5415	2.1564	2.5289	2.7739	2.8113	3.5061	1.1138
H13	2.8075	3.8230	2.6253	3.1870	2.7951	3.1856	3.8086	2.6032	2.1751	2.5251	3.0936	1.1155		2.1749	3.0808	2.7973	3.1567	2.6199	3.8193	1.7758
C14	3.9575	4.7918	4.2967	4.2609	1.5361	2.2095	2.1955	2.1924	2.6028	2.8778	2.8129	1.5415	2.1749		1.1157	1.5353	2.2002	2.1926	2.1995	2.1687
H15	4.1991	4.8988	4.7852	4.4009	2.1578	2.5136	2.5225	3.0951	2.7913	3.1641	2.5395	2.1564	3.0808	1.1157		2.1564	2.5145	3.0946	2.5150	2.5192
C16	5.0743	6.0348	5.2676	5.1732	2.5238	3.5051	2.7523	2.8145	3.9304	4.3124	4.1849	2.5289	2.7973	1.5353	2.1564		1.1096	1.1115	1.1094	2.6741
H17	5.1380	6.1351	5.4002	4.9955	3.5013	4.3756	3.7766	3.8389	4.1831	4.8056	4.3368	2.7739	3.1567	2.2002	2.5145	1.1096		1.7907	1.7929	2.4479
H18	5.2720	6.2859	5.2296	5.4303	2.8037	3.8412	3.1233	2.6372	4.2863	4.5708	4.7854	2.8113	2.6199	2.1926	3.0946	1.1115	1.7907		1.7903	3.0348
H19	6.0438	6.9454	6.2880	6.1782	2.7716	3.7851	2.5350	3.1663	4.7803	5.0456	4.8965	3.5061	3.8193	2.1995	2.5150	1.1094	1.7929	1.7903		3.7056
H20	2.7472	3.7747	3.1034	2.5606	3.5032	3.8778	4.3449	3.8038	2.1632	3.0904	2.5399	1.1138	1.7758	2.1687	2.5192	2.6741	2.4479	3.0348	3.7056

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	109.225	C1	C9	H11	109.555
C1	C9	C12	112.970	H2	C1	H3	107.521
H2	C1	H4	107.544	H2	C1	C9	111.741
H3	C1	H4	107.177	H3	C1	C9	111.292
H4	C1	C9	111.337	C5	C14	C12	112.495
C5	C14	H15	107.865	C5	C14	C16	110.509
H6	C5	H7	107.358	H6	C5	H8	107.612
H6	C5	C14	112.326	H7	C5	H8	107.420
H7	C5	C14	111.148	H8	C5	C14	110.756
C9	C12	H13	109.346	C9	C12	C14	115.624
C9	C12	H20	108.533	H10	C9	H11	105.811
H10	C9	C12	109.943	H11	C9	C12	109.086
C12	C14	H15	107.406	C12	C14	C16	110.555
H13	C12	C14	108.820	H13	C12	H20	105.603
C14	C12	H20	108.446	C14	C16	H17	111.567
C14	C16	H18	110.852	C14	C16	H19	111.522
H15	C14	C16	107.812	H17	C16	H18	107.462
H17	C16	H19	107.802	H18	C16	H19	107.434

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.047
2	H	0.025
3	H	0.030
4	H	0.030
5	C	-0.012
6	H	0.027
7	H	0.023
8	H	0.025
9	C	-0.069
10	H	0.026
11	H	0.018
12	C	0.003
13	H	0.009
14	C	-0.159
15	H	0.002
16	C	-0.006
17	H	0.023
18	H	0.025
19	H	0.021
20	H	0.007

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

	x	y	z	Total
	0.019	0.045	-0.100	0.111
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.401	0.046	0.063
y	0.046	-42.142	0.153
z	0.063	0.153	-41.643

Traceless
	x	y	z
x	-0.509	0.046	0.063
y	0.046	-0.120	0.153
z	0.063	0.153	0.629

Polar
3z²-r²	1.257
x²-y²	-0.259
xy	0.046
xz	0.063
yz	0.153

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

	x	y	z
x	12.383	0.015	0.016
y	0.015	10.362	-0.037
z	0.016	-0.037	9.471

<r²> (average value of r²) Å²

<r²>	255.325
(<r²>)^1/2	15.979

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

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