CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-234.625645
Energy at 298.15K	-234.640871
HF Energy	-234.067736
Nuclear repulsion energy	254.500525

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3013	65.11
2	A'	3151	2998	71.07
3	A'	3148	2995	7.09
4	A'	3111	2959	33.36
5	A'	3083	2933	4.97
6	A'	3077	2927	14.71
7	A'	3068	2918	47.32
8	A'	3053	2905	3.80
9	A'	1619	1540	6.39
10	A'	1607	1528	9.45
11	A'	1598	1520	12.64
12	A'	1587	1510	0.55
13	A'	1496	1423	5.11
14	A'	1481	1409	5.94
15	A'	1444	1374	0.67
16	A'	1420	1350	1.47
17	A'	1369	1302	0.66
18	A'	1260	1199	0.06
19	A'	1207	1149	1.44
20	A'	1053	1002	0.28
21	A'	1022	973	1.53
22	A'	982	934	3.67
23	A'	856	814	2.85
24	A'	777	739	3.59
25	A'	447	425	0.22
26	A'	396	376	0.14
27	A'	234	223	0.04
28	A'	206	196	0.02
29	A'	87	83	0.00
30	A"	3170	3015	8.12
31	A"	3157	3003	19.84
32	A"	3149	2995	21.47
33	A"	3102	2951	0.08
34	A"	3082	2932	29.29
35	A"	3062	2912	0.69
36	A"	1609	1531	5.50
37	A"	1602	1524	0.27
38	A"	1597	1520	0.52
39	A"	1578	1501	0.02
40	A"	1491	1418	5.39
41	A"	1425	1355	0.14
42	A"	1377	1310	0.18
43	A"	1346	1281	1.02
44	A"	1223	1164	4.65
45	A"	1108	1054	2.64
46	A"	1067	1015	7.24
47	A"	1011	962	3.71
48	A"	886	843	0.01
49	A"	809	770	0.35
50	A"	471	448	0.53
51	A"	334	318	0.04
52	A"	276	263	0.02
53	A"	222	212	0.04
54	A"	90	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42623.3 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 40547.5 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 MP2/3-21G*

A	B	C
0.21511	0.06077	0.05250

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.207	0.000
C2	-1.546	0.108	0.000
H3	0.289	1.270	0.000
C4	0.603	-0.453	1.271
C5	0.603	-0.453	-1.271
C6	0.230	0.271	2.591
C7	0.230	0.271	-2.591
H8	-1.843	-0.949	0.000
H9	-1.973	0.590	0.885
H10	-1.973	0.590	-0.885
H11	0.268	-1.499	1.312
H12	0.268	-1.499	-1.312
H13	1.697	-0.464	1.170
H14	1.697	-0.464	-1.170
H15	0.735	-0.198	3.443
H16	0.735	-0.198	-3.443
H17	0.540	1.322	2.543
H18	-0.848	0.236	2.772
H19	0.540	1.322	-2.543
H20	-0.848	0.236	-2.772

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		1.5493	1.1011	1.5540	1.5540	2.6016	2.6016	2.1757	2.1965	2.1965	2.1692	2.1692	2.1675	2.1675	3.5434	3.5434	2.8286	2.8989	2.8286	2.8989
C2	1.5493		2.1716	2.5589	2.5589	3.1455	3.1455	1.0976	1.0947	1.0947	2.7560	2.7560	3.4946	3.4946	4.1410	4.1410	3.5059	2.8614	3.5059	2.8614
H3	1.1011	2.1716		2.1640	2.1640	2.7769	2.7769	3.0767	2.5224	2.5224	3.0642	3.0642	2.5213	2.5213	3.7690	3.7690	2.5558	3.1693	2.5558	3.1693
C4	1.5540	2.5589	2.1640		2.5422	1.5507	3.9467	2.8007	2.8058	3.5176	1.0991	2.8071	1.0988	2.6750	2.1903	4.7223	2.1847	2.1981	4.2074	4.3504
C5	1.5540	2.5589	2.1640	2.5422		3.9467	1.5507	2.8007	3.5176	2.8058	2.8071	1.0991	2.6750	1.0988	4.7223	2.1903	4.2074	4.3504	2.1847	2.1981
C6	2.6016	3.1455	2.7769	1.5507	3.9467		5.1812	3.5356	2.8047	4.1279	2.1842	4.2859	2.1701	4.1027	1.0959	6.0724	1.0962	1.0941	5.2490	5.4701
C7	2.6016	3.1455	2.7769	3.9467	1.5507	5.1812		3.5356	4.1279	2.8047	4.2859	2.1842	4.1027	2.1701	6.0724	1.0959	5.2490	5.4701	1.0962	1.0941
H8	2.1757	1.0976	3.0767	2.8007	2.8007	3.5356	3.5356		1.7797	1.7797	2.5460	2.5460	3.7598	3.7598	4.3659	4.3659	4.1595	3.1746	4.1595	3.1746
H9	2.1965	1.0947	2.5224	2.8058	3.5176	2.8047	4.1279	1.7797		1.7706	3.0934	3.7704	3.8290	4.3364	3.8073	5.1659	3.0983	2.2252	4.3133	3.8429
H10	2.1965	1.0947	2.5224	3.5176	2.8058	4.1279	2.8047	1.7797	1.7706		3.7704	3.0934	4.3364	3.8290	5.1659	3.8073	4.3133	3.8429	3.0983	2.2252
H11	2.1692	2.7560	3.0642	1.0991	2.8071	2.1842	4.2859	2.5460	3.0934	3.7704		2.6245	1.7704	3.0455	2.5394	4.9516	3.0900	2.5271	4.7849	4.5756
H12	2.1692	2.7560	3.0642	2.8071	1.0991	4.2859	2.1842	2.5460	3.7704	3.0934	2.6245		3.0455	1.7704	4.9516	2.5394	4.7849	4.5756	3.0900	2.5271
H13	2.1675	3.4946	2.5213	1.0988	2.6750	2.1701	4.1027	3.7598	3.8290	4.3364	1.7704	3.0455		2.3398	2.4820	4.7191	2.5324	3.0874	4.2794	4.7438
H14	2.1675	3.4946	2.5213	2.6750	1.0988	4.1027	2.1701	3.7598	4.3364	3.8290	3.0455	1.7704	2.3398		4.7191	2.4820	4.2794	4.7438	2.5324	3.0874
H15	3.5434	4.1410	3.7690	2.1903	4.7223	1.0959	6.0724	4.3659	3.8073	5.1659	2.5394	4.9516	2.4820	4.7191		6.8850	1.7773	1.7731	6.1786	6.4276
H16	3.5434	4.1410	3.7690	4.7223	2.1903	6.0724	1.0959	4.3659	5.1659	3.8073	4.9516	2.5394	4.7191	2.4820	6.8850		6.1786	6.4276	1.7773	1.7731
H17	2.8286	3.5059	2.5558	2.1847	4.2074	1.0962	5.2490	4.1595	3.0983	4.3133	3.0900	4.7849	2.5324	4.2794	1.7773	6.1786		1.7770	5.0859	5.5995
H18	2.8989	2.8614	3.1693	2.1981	4.3504	1.0941	5.4701	3.1746	2.2252	3.8429	2.5271	4.5756	3.0874	4.7438	1.7731	6.4276	1.7770		5.5995	5.5440
H19	2.8286	3.5059	2.5558	4.2074	2.1847	5.2490	1.0962	4.1595	4.3133	3.0983	4.7849	3.0900	4.2794	2.5324	6.1786	1.7773	5.0859	5.5995		1.7770
H20	2.8989	2.8614	3.1693	4.3504	2.1981	5.4701	1.0941	3.1746	3.8429	2.2252	4.5756	2.5271	4.7438	3.0874	6.4276	1.7731	5.5995	5.5440	1.7770

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	109.379	C1	C2	H9	111.178
C1	C2	H10	111.178	C1	C4	C6	113.849
C1	C4	H11	108.474	C1	C4	H13	108.357
C1	C5	C7	113.849	C1	C5	H12	108.474
C1	C5	H14	108.357	C2	C1	H3	108.861
C2	C1	C4	111.089	C2	C1	C5	111.089
H3	C1	C4	107.966	H3	C1	C5	107.966
C4	C1	C5	109.760	C4	C6	H15	110.524
C4	C6	H17	110.065	C4	C6	H18	111.253
C5	C7	H16	110.524	C5	C7	H19	110.065
C5	C7	H20	111.253	C6	C4	H11	109.861
C6	C4	H13	108.777	C7	C5	H12	109.861
C7	C5	H14	108.777	H8	C2	H9	108.544
H8	C2	H10	108.544	H9	C2	H10	107.937
H11	C4	H13	107.314	H12	C5	H14	107.314
H15	C6	H17	108.343	H15	C6	H18	108.117
H16	C7	H19	108.343	H16	C7	H20	108.117
H17	C6	H18	108.452	H19	C7	H20	108.452

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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, 3-methyl-)

using model chemistry: MP2/3-21G*

States and conformations

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