CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-41.826315
Energy at 298.15K	-41.841313
HF Energy	-41.076580
Nuclear repulsion energy	147.090253

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3027	97.08
2	A'	3173	3012	99.74
3	A'	3170	3010	22.02
4	A'	3139	2980	47.79
5	A'	3083	2927	4.39
6	A'	3080	2924	61.84
7	A'	3076	2920	28.01
8	A'	3074	2918	38.37
9	A'	1550	1471	5.59
10	A'	1531	1454	18.01
11	A'	1523	1446	14.75
12	A'	1516	1439	0.69
13	A'	1446	1373	5.07
14	A'	1445	1372	6.20
15	A'	1406	1335	0.71
16	A'	1389	1319	0.10
17	A'	1328	1260	0.83
18	A'	1223	1161	0.06
19	A'	1206	1145	0.97
20	A'	1102	1047	0.02
21	A'	1003	952	2.12
22	A'	975	926	3.78
23	A'	837	794	1.72
24	A'	782	743	5.69
25	A'	439	417	0.17
26	A'	391	371	0.10
27	A'	237	225	0.01
28	A'	189	180	0.00
29	A'	82	78	0.00
30	A"	3190	3029	11.08
31	A"	3178	3017	26.29
32	A"	3172	3012	26.03
33	A"	3132	2974	0.01
34	A"	3081	2925	50.43
35	A"	3070	2915	2.48
36	A"	1534	1457	3.68
37	A"	1526	1449	0.28
38	A"	1524	1447	2.80
39	A"	1505	1429	0.34
40	A"	1443	1370	3.13
41	A"	1424	1352	0.58
42	A"	1334	1266	0.15
43	A"	1294	1228	1.56
44	A"	1201	1140	4.10
45	A"	1080	1026	2.60
46	A"	1063	1010	0.00
47	A"	1011	960	8.91
48	A"	913	867	0.01
49	A"	777	738	0.40
50	A"	454	431	0.20
51	A"	339	322	0.00
52	A"	267	253	0.02
53	A"	197	187	0.00
54	A"	64	61	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42176.8 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 40042.6 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 MP2/CEP-31G*

A	B	C
0.21718	0.06089	0.05244

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.214	0.000
C2	-1.532	0.011	0.000
H3	0.208	1.304	0.000
C4	0.652	-0.394	1.265
C5	0.652	-0.394	-1.265
C6	0.197	0.257	2.593
C7	0.197	0.257	-2.593
H8	-1.775	-1.069	0.000
H9	-2.000	0.469	0.889
H10	-2.000	0.469	-0.889
H11	0.441	-1.481	1.290
H12	0.441	-1.481	-1.290
H13	1.751	-0.284	1.176
H14	1.751	-0.284	-1.176
H15	0.789	-0.135	3.440
H16	0.789	-0.135	-3.440
H17	0.336	1.354	2.556
H18	-0.867	0.054	2.805
H19	0.336	1.354	-2.556
H20	-0.867	0.054	-2.805

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		1.5454	1.1103	1.5475	1.5475	2.6005	2.6005	2.1900	2.2034	2.2034	2.1751	2.1751	2.1668	2.1668	3.5464	3.5464	2.8193	2.9402	2.8193	2.9402
C2	1.5454		2.1676	2.5566	2.5566	3.1262	3.1262	1.1072	1.1037	1.1037	2.7902	2.7902	3.4996	3.4996	4.1522	4.1522	3.4392	2.8834	3.4392	2.8834
H3	1.1103	2.1676		2.1635	2.1635	2.7961	2.7961	3.0925	2.5221	2.5221	3.0786	3.0786	2.5069	2.5069	3.7738	3.7738	2.5602	3.2535	2.5602	3.2535
C4	1.5475	2.5566	2.1635		2.5303	1.5468	3.9387	2.8195	2.8143	3.5239	1.1082	2.7854	1.1075	2.6791	2.1944	4.7142	2.1955	2.2088	4.2140	4.3675
C5	1.5475	2.5566	2.1635	2.5303		3.9387	1.5468	2.8195	3.5239	2.8143	2.7854	1.1082	2.6791	1.1075	4.7142	2.1944	4.2140	4.3675	2.1955	2.2088
C6	2.6005	3.1262	2.7961	1.5468	3.9387		5.1853	3.5172	2.7885	4.1222	2.1857	4.2613	2.1709	4.1119	1.1052	6.0742	1.1058	1.1036	5.2664	5.5053
C7	2.6005	3.1262	2.7961	3.9387	1.5468	5.1853		3.5172	4.1222	2.7885	4.2613	2.1857	4.1119	2.1709	6.0742	1.1052	5.2664	5.5053	1.1058	1.1036
H8	2.1900	1.1072	3.0925	2.8195	2.8195	3.5172	3.5172		1.7905	1.7905	2.5974	2.5974	3.7990	3.7990	4.3909	4.3909	4.1064	3.1553	4.1064	3.1553
H9	2.2034	1.1037	2.5221	2.8143	3.5239	2.7885	4.1222	1.7905		1.7774	3.1501	3.8092	3.8362	4.3471	3.8276	5.1845	3.0035	2.2648	4.2555	3.8860
H10	2.2034	1.1037	2.5221	3.5239	2.8143	4.1222	2.7885	1.7905	1.7774		3.8092	3.1501	4.3471	3.8362	5.1845	3.8276	4.2555	3.8860	3.0035	2.2648
H11	2.1751	2.7902	3.0786	1.1082	2.7854	2.1857	4.2613	2.5974	3.1501	3.8092		2.5807	1.7784	3.0385	2.5601	4.9305	3.1065	2.5222	4.7797	4.5651
H12	2.1751	2.7902	3.0786	2.7854	1.1082	4.2613	2.1857	2.5974	3.8092	3.1501	2.5807		3.0385	1.7784	4.9305	2.5601	4.7797	4.5651	3.1065	2.5222
H13	2.1668	3.4996	2.5069	1.1075	2.6791	2.1709	4.1119	3.7990	3.8362	4.3471	1.7784	3.0385		2.3518	2.4645	4.7174	2.5666	3.1014	4.3142	4.7763
H14	2.1668	3.4996	2.5069	2.6791	1.1075	4.1119	2.1709	3.7990	4.3471	3.8362	3.0385	1.7784	2.3518		4.7174	2.4645	4.3142	4.7763	2.5666	3.1014
H15	3.5464	4.1522	3.7738	2.1944	4.7142	1.1052	6.0742	4.3909	3.8276	5.1845	2.5601	4.9305	2.4645	4.7174		6.8800	1.7892	1.7828	6.1950	6.4635
H16	3.5464	4.1522	3.7738	4.7142	2.1944	6.0742	1.1052	4.3909	5.1845	3.8276	4.9305	2.5601	4.7174	2.4645	6.8800		6.1950	6.4635	1.7892	1.7828
H17	2.8193	3.4392	2.5602	2.1955	4.2140	1.1058	5.2664	4.1064	3.0035	4.2555	3.1065	4.7797	2.5666	4.3142	1.7892	6.1950		1.7879	5.1130	5.6464
H18	2.9402	2.8834	3.2535	2.2088	4.3675	1.1036	5.5053	3.1553	2.2648	3.8860	2.5222	4.5651	3.1014	4.7763	1.7828	6.4635	1.7879		5.6464	5.6103
H19	2.8193	3.4392	2.5602	4.2140	2.1955	5.2664	1.1058	4.1064	4.2555	3.0035	4.7797	3.1065	4.3142	2.5666	6.1950	1.7892	5.1130	5.6464		1.7879
H20	2.9402	2.8834	3.2535	4.3675	2.2088	5.5053	1.1036	3.1553	3.8860	2.2648	4.5651	2.5222	4.7763	3.1014	6.4635	1.7828	5.6464	5.6103	1.7879

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	110.204	C1	C2	H9	111.466
C1	C2	H10	111.466	C1	C4	C6	114.368
C1	C4	H11	108.855	C1	C4	H13	108.254
C1	C5	C7	114.368	C1	C5	H12	108.855
C1	C5	H14	108.254	C2	C1	H3	108.302
C2	C1	C4	111.505	C2	C1	C5	111.505
H3	C1	C4	107.847	H3	C1	C5	107.847
C4	C1	C5	109.686	C4	C6	H15	110.566
C4	C6	H17	110.618	C4	C6	H18	111.807
C5	C7	H16	110.566	C5	C7	H19	110.618
C5	C7	H20	111.807	C6	C4	H11	109.709
C6	C4	H13	108.611	C7	C5	H12	109.709
C7	C5	H14	108.611	H8	C2	H9	108.155
H8	C2	H10	108.155	H9	C2	H10	107.252
H11	C4	H13	106.764	H12	C5	H14	106.764
H15	C6	H17	108.034	H15	C6	H18	107.636
H16	C7	H19	108.034	H16	C7	H20	107.636
H17	C6	H18	108.039	H19	C7	H20	108.039

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/CEP-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/CEP-31G*

States and conformations

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