CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-236.186601
Energy at 298.15K	-236.201807
HF Energy	-235.363370
Nuclear repulsion energy	256.983784

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=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3022	10.00
2	A	3203	3018	59.26
3	A	3196	3011	19.34
4	A	3187	3003	51.35
5	A	3187	3003	20.50
6	A	3186	3002	17.68
7	A	3135	2954	46.71
8	A	3127	2947	0.00
9	A	3105	2926	8.35
10	A	3104	2925	33.58
11	A	3099	2920	15.75
12	A	3085	2906	56.20
13	A	3079	2901	0.54
14	A	3059	2882	11.19
15	A	1585	1493	5.56
16	A	1573	1482	4.81
17	A	1571	1480	11.68
18	A	1565	1474	0.52
19	A	1561	1471	1.50
20	A	1561	1470	11.85
21	A	1553	1463	1.16
22	A	1543	1454	0.07
23	A	1474	1389	2.76
24	A	1470	1385	7.16
25	A	1470	1385	4.18
26	A	1440	1357	0.01
27	A	1428	1346	0.94
28	A	1413	1331	0.22
29	A	1352	1274	0.49
30	A	1351	1273	1.17
31	A	1320	1244	1.75
32	A	1246	1174	0.09
33	A	1222	1151	0.97
34	A	1219	1148	4.60
35	A	1116	1051	0.05
36	A	1095	1032	2.85
37	A	1078	1016	0.03
38	A	1025	966	7.24
39	A	1015	956	1.83
40	A	991	934	2.32
41	A	924	871	0.03
42	A	850	801	1.12
43	A	795	749	4.21
44	A	794	748	0.28
45	A	469	442	0.30
46	A	451	425	0.19
47	A	402	379	0.13
48	A	343	324	0.02
49	A	280	264	0.03
50	A	246	232	0.02
51	A	216	204	0.04
52	A	203	192	0.01
53	A	88	83	0.00
54	A	75	71	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42666.3 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 40200.2 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=FULL/6-31G*

A	B	C
0.22180	0.06211	0.05346

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.567	-0.153	-0.280
H2	-3.408	-0.778	0.036
H3	-2.772	0.866	0.054
H4	-2.545	-0.151	-1.374
C5	0.000	1.510	0.210
H6	0.001	1.592	1.303
H7	0.880	2.038	-0.167
H8	-0.880	2.038	-0.166
C9	-1.254	-0.686	0.286
H10	-1.278	-0.640	1.383
H11	-1.162	-1.748	0.027
C12	-0.000	0.042	-0.208
C13	1.254	-0.686	0.286
H14	1.162	-1.749	0.027
H15	1.278	-0.640	1.383
C16	2.567	-0.153	-0.280
H17	2.545	-0.151	-1.374
H18	2.773	0.866	0.054
H19	3.407	-0.778	0.036
H20	-0.000	-0.003	-1.308

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	C16	H17	H18	H19	H20
C1		1.0938	1.0923	1.0946	3.0980	3.4850	4.0855	2.7679	1.5258	2.1593	2.1475	2.5752	3.8987	4.0670	4.2174	5.1335	5.2276	5.4461	6.0151	2.7690
H2	1.0938		1.7623	1.7677	4.1084	4.3404	5.1331	3.7894	2.1704	2.5236	2.4467	3.5133	4.6689	4.6715	4.8777	6.0152	6.1494	6.3952	6.8152	3.7440
H3	1.0923	1.7623		1.7681	2.8507	3.1270	3.8417	2.2370	2.1840	2.5034	3.0709	2.9041	4.3212	4.7239	4.5214	5.4458	5.5989	5.5450	6.3949	3.2087
H4	1.0946	1.7677	1.7681		3.4277	4.0853	4.2400	3.0043	2.1703	3.0736	2.5351	2.8063	4.1800	4.2724	4.7391	5.2276	5.0900	5.5994	6.1492	2.5501
C5	3.0980	4.1084	2.8507	3.4277		1.0962	1.0926	1.0926	2.5304	2.7629	3.4647	1.5267	2.5304	3.4646	2.7630	3.0977	3.4272	2.8507	4.1082	2.1436
H6	3.4850	4.3404	3.1270	4.0853	1.0962		1.7700	1.7700	2.7927	2.5736	3.7604	2.1647	2.7922	3.7601	2.5732	3.4839	4.0841	3.1258	4.3395	3.0599
H7	4.0855	5.1331	3.8417	4.2400	1.0926	1.7700		1.7591	3.4896	3.7722	4.3060	2.1816	2.7870	3.8019	3.1200	2.7680	3.0036	2.2376	3.7897	2.4982
H8	2.7679	3.7894	2.2370	3.0043	1.0926	1.7700	1.7591		2.7867	3.1192	3.8018	2.1816	3.4895	4.3060	3.7720	4.0856	4.2400	3.8420	5.1332	2.4985
C9	1.5258	2.1704	2.1840	2.1703	2.5304	2.7927	3.4896	2.7867		1.0984	1.0972	1.5316	2.5074	2.6515	2.7598	3.8987	4.1801	4.3214	4.6688	2.1399
H10	2.1593	2.5236	2.5034	3.0736	2.7629	2.5736	3.7722	3.1192	1.0984		1.7558	2.1517	2.7599	3.0041	2.5566	4.2174	4.7392	4.5214	4.8778	3.0466
H11	2.1475	2.4467	3.0709	2.5351	3.4647	3.7604	4.3060	3.8018	1.0972	1.7558		2.1472	2.6514	2.3237	3.0037	4.0670	4.2727	4.7240	4.6713	2.4856
C12	2.5752	3.5133	2.9041	2.8063	1.5267	2.1647	2.1816	2.1816	1.5316	2.1517	2.1472		1.5316	2.1472	2.1517	2.5752	2.8062	2.9044	3.5132	1.1012
C13	3.8987	4.6689	4.3212	4.1800	2.5304	2.7922	2.7870	3.4895	2.5074	2.7599	2.6514	1.5316		1.0973	1.0984	1.5259	2.1703	2.1842	2.1703	2.1399
H14	4.0670	4.6715	4.7239	4.2724	3.4646	3.7601	3.8019	4.3060	2.6515	3.0041	2.3237	2.1472	1.0973		1.7558	2.1475	2.5353	3.0710	2.4465	2.4854
H15	4.2174	4.8777	4.5214	4.7391	2.7630	2.5732	3.1200	3.7720	2.7598	2.5566	3.0037	2.1517	1.0984	1.7558		2.1592	3.0735	2.5034	2.5237	3.0466
C16	5.1335	6.0152	5.4458	5.2276	3.0977	3.4839	2.7680	4.0856	3.8987	4.2174	4.0670	2.5752	1.5259	2.1475	2.1592		1.0946	1.0923	1.0938	2.7692
H17	5.2276	6.1494	5.5989	5.0900	3.4272	4.0841	3.0036	4.2400	4.1801	4.7392	4.2727	2.8062	2.1703	2.5353	3.0735	1.0946		1.7682	1.7676	2.5502
H18	5.4461	6.3952	5.5450	5.5994	2.8507	3.1258	2.2376	3.8420	4.3214	4.5214	4.7240	2.9044	2.1842	3.0710	2.5034	1.0923	1.7682		1.7624	3.2092
H19	6.0151	6.8152	6.3949	6.1492	4.1082	4.3395	3.7897	5.1332	4.6688	4.8778	4.6713	3.5132	2.1703	2.4465	2.5237	1.0938	1.7676	1.7624		3.7439
H20	2.7690	3.7440	3.2087	2.5501	2.1436	3.0599	2.4982	2.4985	2.1399	3.0466	2.4856	1.1012	2.1399	2.4854	3.0466	2.7692	2.5502	3.2092	3.7439

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	17.769	C1	C2	H9	41.085
C1	C2	H10	58.279	C1	C4	C6	50.053
C1	C4	H11	57.116	C1	C4	H13	67.709
C1	C5	C7	150.640	C1	C5	H12	55.948
C1	C5	H14	76.364	C2	C1	H3	107.442
C2	C1	C4	107.753	C2	C1	C5	153.877
H3	C1	C4	107.903	H3	C1	C5	66.819
C4	C1	C5	98.085	C4	C6	H15	87.679
C4	C6	H17	77.081	C4	C6	H18	101.047
C5	C7	H16	97.027	C5	C7	H19	99.184
C5	C7	H20	58.655	C6	C4	H11	64.321
C6	C4	H13	39.468	C7	C5	H12	111.718
C7	C5	H14	99.558	H8	C2	H9	46.588
H8	C2	H10	54.896	H9	C2	H10	25.678
H11	C4	H13	37.254	H12	C5	H14	23.193
H15	C6	H17	48.764	H15	C6	H18	50.993
H16	C7	H19	6.914	H16	C7	H20	63.206
H17	C6	H18	24.004	H19	C7	H20	69.647

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*

States and conformations

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