CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-235.383326
Energy at 298.15K	-235.398827
Nuclear repulsion energy	253.404137

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	2956	55.90
2	A	3243	2944	96.49
3	A	3241	2942	55.80
4	A	3240	2942	123.50
5	A	3237	2939	36.92
6	A	3228	2931	3.77
7	A	3210	2914	22.50
8	A	3182	2889	12.71
9	A	3171	2879	7.95
10	A	3169	2877	43.80
11	A	3164	2873	87.42
12	A	3162	2871	27.41
13	A	3147	2858	27.05
14	A	3142	2853	8.33
15	A	1610	1462	11.06
16	A	1608	1460	2.13
17	A	1602	1455	2.36
18	A	1596	1449	0.89
19	A	1595	1448	7.12
20	A	1592	1445	1.48
21	A	1587	1441	0.67
22	A	1581	1435	0.01
23	A	1538	1396	1.69
24	A	1528	1388	4.98
25	A	1524	1384	4.51
26	A	1516	1376	2.12
27	A	1481	1345	1.57
28	A	1466	1331	0.58
29	A	1429	1298	0.48
30	A	1401	1272	3.34
31	A	1367	1241	2.11
32	A	1296	1177	0.24
33	A	1284	1166	2.86
34	A	1255	1140	1.98
35	A	1158	1051	0.11
36	A	1123	1019	0.07
37	A	1095	994	0.06
38	A	1038	943	1.19
39	A	1032	937	0.51
40	A	994	902	0.80
41	A	961	873	0.49
42	A	924	839	0.55
43	A	868	788	0.31
44	A	796	723	1.67
45	A	479	435	0.03
46	A	473	429	0.12
47	A	405	367	0.09
48	A	342	311	0.00
49	A	276	250	0.00
50	A	267	242	0.00
51	A	240	218	0.01
52	A	194	176	0.01
53	A	118	107	0.02
54	A	77	70	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43750.5 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 39725.5 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 HF/cc-pVDZ

A	B	C
0.22110	0.05679	0.04882

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.838	-0.215	0.142
H2	3.667	0.410	-0.196
H3	2.902	-0.293	1.231
H4	2.986	-1.217	-0.270
C5	-1.456	1.373	0.192
H6	-0.758	2.146	-0.135
H7	-2.449	1.659	-0.164
H8	-1.480	1.385	1.286
C9	1.494	0.368	-0.291
H10	1.408	1.385	0.101
H11	1.474	0.457	-1.383
C12	0.305	-0.477	0.169
H13	0.293	-0.518	1.265
C14	-1.070	-0.013	-0.331
H15	-1.024	0.043	-1.426
C16	-2.146	-1.041	0.032
H17	-1.909	-2.026	-0.377
H18	-2.238	-1.145	1.118
H19	-3.124	-0.744	-0.356
H20	0.464	-1.508	-0.169

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		1.0925	1.0936	1.0935	4.5785	4.3104	5.6176	4.7449	1.5271	2.1464	2.1533	2.5458	2.7981	3.9418	4.1754	5.0527	5.1070	5.2515	6.0052	2.7200
H2	1.0925		1.7650	1.7653	5.2279	4.7543	6.2431	5.4449	2.1757	2.4790	2.4948	3.4961	3.7927	4.7587	4.8635	5.9960	6.0882	6.2464	6.8901	3.7331
H3	1.0936	1.7650		1.7648	4.7801	4.6053	5.8644	4.6929	2.1758	2.5150	3.0713	2.8115	2.6192	4.2778	4.7522	5.2421	5.3610	5.2115	6.2474	3.0622
H4	1.0935	1.7653	1.7648		5.1632	5.0345	6.1504	5.3985	2.1769	3.0660	2.5155	2.8153	3.1781	4.2319	4.3593	5.1441	4.9631	5.4059	6.1286	2.5404
C5	4.5785	5.2279	4.7801	5.1632		1.0911	1.0929	1.0948	3.1541	2.8654	3.4499	2.5553	2.7908	1.5316	2.1386	2.5157	3.4762	2.7948	2.7503	3.4811
H6	4.3104	4.7543	4.6053	5.0345	1.0911		1.7599	1.7664	2.8736	2.3077	3.0640	2.8468	3.1877	2.1903	2.4812	3.4795	4.3342	3.8195	3.7409	3.8524
H7	5.6176	6.2431	5.8644	6.1504	1.0929	1.7599		1.7656	4.1514	3.8758	4.2800	3.5020	3.7817	2.1740	2.4972	2.7238	3.7303	3.0903	2.5034	4.3031
H8	4.7449	5.4449	4.6929	5.3985	1.0948	1.7664	1.7656		3.5170	3.1219	4.0877	2.8120	2.6013	2.1774	3.0604	2.8109	3.8193	2.6467	3.1516	3.7772
C9	1.5271	2.1757	2.1758	2.1769	3.1541	2.8736	4.1514	3.5170		1.0932	1.0956	1.5294	2.1563	2.5932	2.7810	3.9166	4.1620	4.2664	4.7502	2.1431
H10	2.1464	2.4790	2.5150	3.0660	2.8654	2.3077	3.8758	3.1219	1.0932		1.7510	2.1653	2.4943	2.8782	3.1690	4.3033	4.7819	4.5527	5.0274	3.0544
H11	2.1533	2.4948	3.0713	2.5155	3.4499	3.0640	4.2800	4.0877	1.0956	1.7510		2.1548	3.0586	2.7924	2.5314	4.1646	4.3148	4.7531	4.8608	2.5198
C12	2.5458	3.4961	2.8115	2.8153	2.5553	2.8468	3.5020	2.8120	1.5294	2.1653	2.1548		1.0973	1.5358	2.1403	2.5191	2.7571	2.7956	3.4792	1.0956
H13	2.7981	3.7927	2.6192	3.1781	2.7908	3.1877	3.7817	2.6013	2.1563	2.4943	3.0586	1.0973		2.1592	3.0480	2.7823	3.1338	2.6114	3.7883	1.7507
C14	3.9418	4.7587	4.2778	4.2319	1.5316	2.1903	2.1740	2.1774	2.5932	2.8782	2.7924	1.5358	2.1592		1.0971	1.5310	2.1807	2.1779	2.1793	2.1482
H15	4.1754	4.8635	4.7522	4.3593	2.1386	2.4812	2.4972	3.0604	2.7810	3.1690	2.5314	2.1403	3.0480	1.0971		2.1356	2.4830	3.0590	2.4847	2.4899
C16	5.0527	5.9960	5.2421	5.1441	2.5157	3.4795	2.7238	2.8109	3.9166	4.3033	4.1646	2.5191	2.7823	1.5310	2.1356		1.0928	1.0945	1.0928	2.6595
H17	5.1070	6.0882	5.3610	4.9631	3.4762	4.3342	3.7303	3.8193	4.1620	4.7819	4.3148	2.7571	3.1338	2.1807	2.4830	1.0928		1.7661	1.7655	2.4387
H18	5.2515	6.2464	5.2115	5.4059	2.7948	3.8195	3.0903	2.6467	4.2664	4.5527	4.7531	2.7956	2.6114	2.1779	3.0590	1.0945	1.7661		1.7656	3.0150
H19	6.0052	6.8901	6.2474	6.1286	2.7503	3.7409	2.5034	3.1516	4.7502	5.0274	4.8608	3.4792	3.7883	2.1793	2.4847	1.0928	1.7655	1.7656		3.6730
H20	2.7200	3.7331	3.0622	2.5404	3.4811	3.8524	4.3031	3.7772	2.1431	3.0544	2.5198	1.0956	1.7507	2.1482	2.4899	2.6595	2.4387	3.0150	3.6730

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	108.873	C1	C9	H11	109.269
C1	C9	C12	112.800	H2	C1	H3	107.681
H2	C1	H4	107.719	H2	C1	C9	111.231
H3	C1	H4	107.596	H3	C1	C9	111.167
H4	C1	C9	111.267	C5	C14	C12	112.828
C5	C14	H15	107.747	C5	C14	C16	110.459
H6	C5	H7	107.377	H6	C5	H8	107.821
H6	C5	C14	112.171	H7	C5	H8	107.617
H7	C5	C14	110.753	H8	C5	C14	110.907
C9	C12	H13	109.252	C9	C12	C14	115.565
C9	C12	H20	108.322	H10	C9	H11	106.253
H10	C9	C12	110.198	H11	C9	C12	109.234
C12	C14	H15	107.591	C12	C14	C16	110.448
H13	C12	C14	109.039	H13	C12	H20	105.946
C14	C12	H20	108.283	C14	C16	H17	111.335
C14	C16	H18	111.007	C14	C16	H19	111.219
H15	C14	C16	107.550	H17	C16	H18	107.694
H17	C16	H19	107.764	H18	C16	H19	107.648

Electronic energy levels

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

Number	Element	Mulliken	CHELPG
1	C	-0.023	-0.171
2	H	0.027	0.031
3	H	0.027	0.031
4	H	0.026	0.036
5	C	0.009	-0.257
6	H	0.029	0.036
7	H	0.026	0.051
8	H	0.024	0.054
9	C	-0.084	0.188
10	H	0.028	-0.028
11	H	0.021	-0.046
12	C	-0.022	-0.124
13	H	0.018	0.012
14	C	-0.229	0.357
15	H	0.013	-0.065
16	C	0.018	-0.279
17	H	0.025	0.048
18	H	0.023	0.051
19	H	0.025	0.060
20	H	0.018	0.013

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

	x	y	z	Total
	0.019	0.043	-0.103	0.113
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.014	0.072	0.059
y	0.072	-42.528	0.203
z	0.059	0.203	-41.796

Traceless
	x	y	z
x	-0.853	0.072	0.059
y	0.072	-0.123	0.203
z	0.059	0.203	0.976

Polar
3z²-r²	1.951
x²-y²	-0.487
xy	0.072
xz	0.059
yz	0.203

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

	x	y	z
x	11.061	0.013	0.009
y	0.013	9.522	-0.021
z	0.009	-0.021	8.844

<r²> (average value of r²) Å²

<r²>	253.512
(<r²>)^1/2	15.922

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

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

States and conformations

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