CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-235.824503
Energy at 298.15K	-235.839334
HF Energy	-235.287775
Nuclear repulsion energy	252.157049

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3016	110.97
2	A'	3111	3003	125.02
3	A'	3109	3001	6.20
4	A'	3068	2961	55.52
5	A'	3017	2912	2.93
6	A'	3014	2909	87.58
7	A'	3011	2906	30.93
8	A'	3006	2902	23.70
9	A'	1561	1506	6.52
10	A'	1545	1491	16.58
11	A'	1536	1482	16.46
12	A'	1526	1473	0.84
13	A'	1458	1407	7.51
14	A'	1446	1396	8.43
15	A'	1417	1368	0.01
16	A'	1398	1349	1.24
17	A'	1326	1280	1.03
18	A'	1241	1198	0.05
19	A'	1194	1153	1.15
20	A'	1073	1036	0.16
21	A'	988	954	1.70
22	A'	980	946	5.58
23	A'	840	810	3.10
24	A'	772	745	3.71
25	A'	439	424	0.21
26	A'	385	371	0.08
27	A'	226	219	0.03
28	A'	188	181	0.00
29	A'	72	70	0.00
30	A"	3128	3020	14.70
31	A"	3116	3008	31.47
32	A"	3110	3002	34.53
33	A"	3058	2952	0.00
34	A"	3015	2910	53.27
35	A"	3005	2900	3.26
36	A"	1549	1495	7.18
37	A"	1540	1487	1.26
38	A"	1535	1482	0.86
39	A"	1513	1460	0.11
40	A"	1455	1404	9.48
41	A"	1411	1362	0.03
42	A"	1342	1295	0.15
43	A"	1303	1258	0.52
44	A"	1205	1163	4.31
45	A"	1088	1050	2.94
46	A"	1042	1006	0.82
47	A"	1012	977	9.96
48	A"	889	859	0.01
49	A"	796	768	0.36
50	A"	455	439	0.31
51	A"	324	313	0.01
52	A"	252	243	0.03
53	A"	177	171	0.00
54	A"	24	23	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41706.7 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 40259.5 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/SDD

A	B	C
0.21136	0.05966	0.05145

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.204	0.000
C2	-1.561	0.124	0.000
H3	0.294	1.277	0.000
C4	0.610	-0.455	1.283
C5	0.610	-0.455	-1.283
C6	0.231	0.265	2.616
C7	0.231	0.265	-2.616
H8	-1.887	-0.935	0.000
H9	-1.988	0.618	0.890
H10	-1.988	0.618	-0.890
H11	0.286	-1.517	1.327
H12	0.286	-1.517	-1.327
H13	1.714	-0.455	1.180
H14	1.714	-0.455	-1.180
H15	0.778	-0.179	3.468
H16	0.778	-0.179	-3.468
H17	0.493	1.339	2.561
H18	-0.849	0.184	2.829
H19	0.493	1.339	-2.561
H20	-0.849	0.184	-2.829

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		1.5627	1.1130	1.5657	1.5657	2.6267	2.6267	2.2039	2.2174	2.2174	2.1915	2.1915	2.1830	2.1830	3.5749	3.5749	2.8442	2.9540	2.8442	2.9540
C2	1.5627		2.1845	2.5866	2.5866	3.1737	3.1737	1.1080	1.1043	1.1043	2.8036	2.8036	3.5288	3.5288	4.1938	4.1938	3.5001	2.9179	3.5001	2.9179
H3	1.1130	2.1845		2.1787	2.1787	2.8055	2.8055	3.1069	2.5375	2.5375	3.0931	3.0931	2.5314	2.5314	3.7923	3.7923	2.5695	3.2417	2.5695	3.2417
C4	1.5657	2.5866	2.1787		2.5651	1.5620	3.9824	2.8473	2.8380	3.5528	1.1106	2.8353	1.1094	2.6991	2.2095	4.7618	2.2063	2.2201	4.2434	4.4094
C5	1.5657	2.5866	2.1787	2.5651		3.9824	1.5620	2.8473	3.5528	2.8380	2.8353	1.1106	2.6991	1.1094	4.7618	2.2095	4.2434	4.4094	2.2063	2.2201
C6	2.6267	3.1737	2.8055	1.5620	3.9824		5.2315	3.5731	2.8331	4.1644	2.2001	4.3266	2.1861	4.1385	1.1057	6.1245	1.1065	1.1041	5.2935	5.5517
C7	2.6267	3.1737	2.8055	3.9824	1.5620	5.2315		3.5731	4.1644	2.8331	4.3266	2.2001	4.1385	2.1861	6.1245	1.1057	5.2935	5.5517	1.1065	1.1041
H8	2.2039	1.1080	3.1069	2.8473	2.8473	3.5731	3.5731		1.7929	1.7929	2.6109	2.6109	3.8198	3.8198	4.4385	4.4385	4.1702	3.2144	4.1702	3.2144
H9	2.2174	1.1043	2.5375	2.8380	3.5528	2.8331	4.1644	1.7929		1.7808	3.1491	3.8264	3.8655	4.3756	3.8640	5.2233	3.0766	2.2902	4.3112	3.9142
H10	2.2174	1.1043	2.5375	3.5528	2.8380	4.1644	2.8331	1.7929	1.7808		3.8264	3.1491	4.3756	3.8655	5.2233	3.8640	4.3112	3.9142	3.0766	2.2902
H11	2.1915	2.8036	3.0931	1.1106	2.8353	2.2001	4.3266	2.6109	3.1491	3.8264		2.6530	1.7863	3.0745	2.5729	5.0022	3.1180	2.5372	4.8281	4.6313
H12	2.1915	2.8036	3.0931	2.8353	1.1106	4.3266	2.2001	2.6109	3.8264	3.1491	2.6530		3.0745	1.7863	5.0022	2.5729	4.8281	4.6313	3.1180	2.5372
H13	2.1830	3.5288	2.5314	1.1094	2.6991	2.1861	4.1385	3.8198	3.8655	4.3756	1.7863	3.0745		2.3603	2.4876	4.7497	2.5722	3.1142	4.3250	4.8014
H14	2.1830	3.5288	2.5314	2.6991	1.1094	4.1385	2.1861	3.8198	4.3756	3.8655	3.0745	1.7863	2.3603		4.7497	2.4876	4.3250	4.8014	2.5722	3.1142
H15	3.5749	4.1938	3.7923	2.2095	4.7618	1.1057	6.1245	4.4385	3.8640	5.2233	2.5729	5.0022	2.4876	4.7497		6.9363	1.7908	1.7852	6.2238	6.5142
H16	3.5749	4.1938	3.7923	4.7618	2.2095	6.1245	1.1057	4.4385	5.2233	3.8640	5.0022	2.5729	4.7497	2.4876	6.9363		6.2238	6.5142	1.7908	1.7852
H17	2.8442	3.5001	2.5695	2.2063	4.2434	1.1065	5.2935	4.1702	3.0766	4.3112	3.1180	4.8281	2.5722	4.3250	1.7908	6.2238		1.7906	5.1222	5.6736
H18	2.9540	2.9179	3.2417	2.2201	4.4094	1.1041	5.5517	3.2144	2.2902	3.9142	2.5372	4.6313	3.1142	4.8014	1.7852	6.5142	1.7906		5.6736	5.6584
H19	2.8442	3.5001	2.5695	4.2434	2.2063	5.2935	1.1065	4.1702	4.3112	3.0766	4.8281	3.1180	4.3250	2.5722	6.2238	1.7908	5.1222	5.6736		1.7906
H20	2.9540	2.9179	3.2417	4.4094	2.2201	5.5517	1.1041	3.2144	3.9142	2.2902	4.6313	2.5372	4.8014	3.1142	6.5142	1.7852	5.6736	5.6584	1.7906

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	110.056	C1	C2	H9	111.329
C1	C2	H10	111.329	C1	C4	C6	114.235
C1	C4	H11	108.740	C1	C4	H13	108.169
C1	C5	C7	114.235	C1	C5	H12	108.740
C1	C5	H14	108.169	C2	C1	H3	108.287
C2	C1	C4	111.548	C2	C1	C5	111.548
H3	C1	C4	107.644	H3	C1	C5	107.644
C4	C1	C5	109.996	C4	C6	H15	110.674
C4	C6	H17	110.373	C4	C6	H18	111.604
C5	C7	H16	110.674	C5	C7	H19	110.373
C5	C7	H20	111.604	C6	C4	H11	109.650
C6	C4	H13	108.653	C7	C5	H12	109.650
C7	C5	H14	108.653	H8	C2	H9	108.270
H8	C2	H10	108.270	H9	C2	H10	107.466
H11	C4	H13	107.152	H12	C5	H14	107.152
H15	C6	H17	108.095	H15	C6	H18	107.775
H16	C7	H19	108.095	H16	C7	H20	107.775
H17	C6	H18	108.197	H19	C7	H20	108.197

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/SDD

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/SDD

States and conformations

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