CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-237.009157
Energy at 298.15K	-237.024232
Nuclear repulsion energy	252.981022

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3018	35.01
2	A	3121	3012	30.88
3	A	3119	3010	36.65
4	A	3115	3006	55.42
5	A	3112	3003	50.86
6	A	3108	2999	4.97
7	A	3076	2968	33.10
8	A	3048	2941	11.70
9	A	3035	2929	24.02
10	A	3034	2927	33.32
11	A	3029	2923	46.91
12	A	3028	2922	32.97
13	A	3010	2904	27.68
14	A	3004	2899	5.62
15	A	1482	1430	11.03
16	A	1478	1427	3.13
17	A	1474	1423	3.71
18	A	1469	1417	10.00
19	A	1466	1414	0.82
20	A	1464	1413	1.24
21	A	1456	1405	0.50
22	A	1449	1398	0.08
23	A	1400	1351	1.69
24	A	1395	1346	3.31
25	A	1390	1342	4.66
26	A	1382	1334	6.69
27	A	1355	1308	1.41
28	A	1341	1294	0.32
29	A	1316	1270	0.35
30	A	1283	1238	1.71
31	A	1255	1211	2.69
32	A	1192	1151	2.79
33	A	1189	1147	0.41
34	A	1168	1127	2.42
35	A	1095	1057	0.24
36	A	1062	1025	0.19
37	A	1022	986	0.14
38	A	973	939	3.46
39	A	961	927	0.31
40	A	919	887	2.01
41	A	907	876	0.27
42	A	859	829	1.33
43	A	826	797	0.66
44	A	746	720	3.13
45	A	445	429	0.03
46	A	439	424	0.23
47	A	377	364	0.13
48	A	317	306	0.02
49	A	260	251	0.00
50	A	252	243	0.00
51	A	227	219	0.01
52	A	178	171	0.02
53	A	114	110	0.02
54	A	80	78	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41214.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 39771.6 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 B3PW91/cc-pVDZ

A	B	C
0.22050	0.05680	0.04886

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.835	-0.212	0.149
H2	3.676	0.412	-0.193
H3	2.895	-0.277	1.248
H4	2.992	-1.229	-0.249
C5	-1.445	1.375	0.194
H6	-0.728	2.148	-0.123
H7	-2.440	1.681	-0.168
H8	-1.478	1.381	1.298
C9	1.493	0.359	-0.299
H10	1.395	1.391	0.080
H11	1.476	0.439	-1.401
C12	0.304	-0.482	0.162
H13	0.292	-0.525	1.268
C14	-1.072	-0.013	-0.332
H15	-1.026	0.045	-1.438
C16	-2.150	-1.034	0.035
H17	-1.918	-2.031	-0.373
H18	-2.240	-1.136	1.130
H19	-3.138	-0.734	-0.352
H20	0.459	-1.524	-0.176

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		1.1014	1.1028	1.1028	4.5647	4.2825	5.6130	4.7386	1.5256	2.1560	2.1620	2.5458	2.7963	3.9417	4.1821	5.0538	5.1162	5.2510	6.0163	2.7335
H2	1.1014		1.7779	1.7782	5.2246	4.7343	6.2456	5.4513	2.1857	2.4970	2.5098	3.5065	3.8033	4.7687	4.8771	6.0069	6.1067	6.2564	6.9108	3.7542
H3	1.1028	1.7779		1.7763	4.7622	4.5709	5.8569	4.6771	2.1829	2.5298	3.0900	2.8180	2.6158	4.2791	4.7639	5.2446	5.3738	5.2083	6.2585	3.0853
H4	1.1028	1.7782	1.7763		5.1629	5.0254	6.1621	5.4013	2.1838	3.0855	2.5310	2.8198	3.1757	4.2426	4.3792	5.1534	4.9767	5.4113	6.1501	2.5510
C5	4.5647	5.2246	4.7622	5.1629		1.1008	1.1020	1.1041	3.1474	2.8421	3.4573	2.5506	2.7891	1.5301	2.1457	2.5146	3.4848	2.7947	2.7588	3.4872
H6	4.2825	4.7343	4.5709	5.0254	1.1008		1.7742	1.7799	2.8575	2.2632	3.0684	2.8394	3.1813	2.1978	2.4973	3.4884	4.3521	3.8259	3.7634	3.8589
H7	5.6130	6.2456	5.8569	6.1621	1.1020	1.7742		1.7785	4.1510	3.8534	4.2892	3.5090	3.7934	2.1833	2.5073	2.7379	3.7542	3.1080	2.5210	4.3210
H8	4.7386	5.4513	4.6771	5.4013	1.1041	1.7799	1.7785		3.5238	3.1199	4.1105	2.8165	2.6007	2.1825	3.0769	2.8065	3.8241	2.6347	3.1542	3.7888
C9	1.5256	2.1857	2.1829	2.1838	3.1474	2.8575	4.1510	3.5238		1.1036	1.1056	1.5279	2.1636	2.5923	2.7821	3.9148	4.1660	4.2678	4.7584	2.1516
H10	2.1560	2.4970	2.5298	3.0855	2.8421	2.2632	3.8534	3.1199	1.1036		1.7631	2.1694	2.5102	2.8683	3.1580	4.2954	4.7846	4.5498	5.0247	3.0719
H11	2.1620	2.5098	3.0900	2.5310	3.4573	3.0684	4.2892	4.1105	1.1056	1.7631		2.1599	3.0754	2.7999	2.5327	4.1689	4.3217	4.7641	4.8747	2.5271
C12	2.5458	3.5065	2.8180	2.8198	2.5506	2.8394	3.5090	2.8165	1.5279	2.1694	2.1599		1.1074	1.5352	2.1455	2.5183	2.7607	2.7993	3.4885	1.1057
H13	2.7963	3.8033	2.6158	3.1757	2.7891	3.1813	3.7934	2.6007	2.1636	2.5102	3.0754	1.1074		2.1643	3.0630	2.7825	3.1375	2.6080	3.7984	1.7633
C14	3.9417	4.7687	4.2791	4.2426	1.5301	2.1978	2.1833	2.1825	2.5923	2.8683	2.7999	1.5352	2.1643		1.1076	1.5296	2.1887	2.1827	2.1880	2.1565
H15	4.1821	4.8771	4.7639	4.3792	2.1457	2.4973	2.5073	3.0769	2.7821	3.1580	2.5327	2.1455	3.0630	1.1076		2.1440	2.4982	3.0761	2.4993	2.5016
C16	5.0538	6.0069	5.2446	5.1534	2.5146	3.4884	2.7379	2.8065	3.9148	4.2954	4.1689	2.5183	2.7825	1.5296	2.1440		1.1020	1.1037	1.1018	2.6630
H17	5.1162	6.1067	5.3738	4.9767	3.4848	4.3521	3.7542	3.8241	4.1660	4.7846	4.3217	2.7607	3.1375	2.1887	2.4982	1.1020		1.7788	1.7801	2.4387
H18	5.2510	6.2564	5.2083	5.4113	2.7947	3.8259	3.1080	2.6347	4.2678	4.5498	4.7641	2.7993	2.6080	2.1827	3.0761	1.1037	1.7788		1.7784	3.0233
H19	6.0163	6.9108	6.2585	6.1501	2.7588	3.7634	2.5210	3.1542	4.7584	5.0247	4.8747	3.4885	3.7984	2.1880	2.4993	1.1018	1.7801	1.7784		3.6863
H20	2.7335	3.7542	3.0853	2.5510	3.4872	3.8589	4.3210	3.7888	2.1516	3.0719	2.5271	1.1057	1.7633	2.1565	2.5016	2.6630	2.4387	3.0233	3.6863

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	109.120	C1	C9	H11	109.472
C1	C9	C12	112.964	H2	C1	H3	107.533
H2	C1	H4	107.561	H2	C1	C9	111.595
H3	C1	H4	107.289	H3	C1	C9	111.288
H4	C1	C9	111.358	C5	C14	C12	112.626
C5	C14	H15	107.802	C5	C14	C16	110.544
H6	C5	H7	107.311	H6	C5	H8	107.659
H6	C5	C14	112.288	H7	C5	H8	107.453
H7	C5	C14	111.052	H8	C5	C14	110.859
C9	C12	H13	109.333	C9	C12	C14	115.617
C9	C12	H20	108.497	H10	C9	H11	105.890
H10	C9	C12	110.001	H11	C9	C12	109.149
C12	C14	H15	107.443	C12	C14	C16	110.511
H13	C12	C14	108.893	H13	C12	H20	105.647
C14	C12	H20	108.388	C14	C16	H17	111.516
C14	C16	H18	110.936	C14	C16	H19	111.467
H15	C14	C16	107.706	H17	C16	H18	107.501
H17	C16	H19	107.746	H18	C16	H19	107.477

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.071
2	H	0.036
3	H	0.040
4	H	0.039
5	C	-0.037
6	H	0.038
7	H	0.035
8	H	0.035
9	C	-0.097
10	H	0.038
11	H	0.030
12	C	-0.025
13	H	0.023
14	C	-0.194
15	H	0.017
16	C	-0.030
17	H	0.034
18	H	0.035
19	H	0.033
20	H	0.022

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

	x	y	z	Total
	0.018	0.041	-0.095	0.105
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.041	0.048	0.059
y	0.048	-41.731	0.163
z	0.059	0.163	-41.181

Traceless
	x	y	z
x	-0.586	0.048	0.059
y	0.048	-0.120	0.163
z	0.059	0.163	0.705

Polar
3z²-r²	1.411
x²-y²	-0.311
xy	0.048
xz	0.059
yz	0.163

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>	253.149
(<r²>)^1/2	15.911

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

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

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