CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-237.174743
Energy at 298.15K	-237.189760
HF Energy	-237.174743
Nuclear repulsion energy	256.118717

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	2990	83.72
2	A'	3081	2981	42.45
3	A'	3079	2979	56.29
4	A'	3035	2936	49.05
5	A'	3024	2925	13.95
6	A'	3020	2922	29.48
7	A'	3003	2905	63.19
8	A'	2968	2871	9.83
9	A'	1516	1466	5.49
10	A'	1508	1459	11.17
11	A'	1497	1448	11.61
12	A'	1490	1442	1.01
13	A'	1416	1370	3.99
14	A'	1411	1365	4.49
15	A'	1381	1336	0.38
16	A'	1372	1327	1.39
17	A'	1308	1265	1.33
18	A'	1201	1162	0.08
19	A'	1173	1135	0.63
20	A'	1056	1022	0.05
21	A'	972	940	1.21
22	A'	961	930	2.58
23	A'	821	795	1.07
24	A'	766	741	2.90
25	A'	440	425	0.19
26	A'	386	373	0.07
27	A'	219	212	0.02
28	A'	203	197	0.00
29	A'	79	77	0.00
30	A"	3098	2997	22.61
31	A"	3085	2985	17.74
32	A"	3078	2978	21.56
33	A"	3026	2928	9.13
34	A"	3021	2923	35.24
35	A"	2996	2898	0.33
36	A"	1506	1457	5.07
37	A"	1501	1452	0.81
38	A"	1500	1452	0.80
39	A"	1481	1433	0.01
40	A"	1411	1365	3.22
41	A"	1383	1338	0.34
42	A"	1319	1276	0.69
43	A"	1283	1241	1.92
44	A"	1175	1136	4.75
45	A"	1058	1024	1.42
46	A"	1028	995	0.04
47	A"	992	960	6.49
48	A"	879	850	0.00
49	A"	771	746	0.16
50	A"	454	439	0.12
51	A"	311	301	0.03
52	A"	264	255	0.00
53	A"	213	206	0.04
54	A"	80	77	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41193.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 39854.3 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 B3LYP/aug-cc-pVTZ

A	B	C
0.21753	0.06149	0.05296

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	-0.183	0.000
C2	1.311	-0.820	0.000
H3	-0.823	-0.992	0.000
C4	-0.327	0.663	1.261
C5	-0.327	0.663	-1.261
C6	-0.327	-0.115	2.579
C7	-0.327	-0.115	-2.579
H8	2.086	-0.049	0.000
H9	1.467	-1.448	0.877
H10	1.467	-1.448	-0.877
H11	0.428	1.455	1.306
H12	0.428	1.455	-1.306
H13	-1.291	1.169	1.154
H14	-1.291	1.169	-1.154
H15	-0.592	0.538	3.412
H16	-0.592	0.538	-3.412
H17	-1.054	-0.929	2.554
H18	0.649	-0.546	2.802
H19	-1.054	-0.929	-2.554
H20	0.649	-0.546	-2.802

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		1.5327	1.0968	1.5381	1.5381	2.5912	2.5912	2.1731	2.1841	2.1841	2.1566	2.1566	2.1493	2.1493	3.5245	3.5245	2.8321	2.9183	2.8321	2.9183
C2	1.5327		2.1416	2.5447	2.5447	3.1357	3.1357	1.0933	1.0898	1.0898	2.7687	2.7687	3.4727	3.4727	4.1364	4.1364	3.4824	2.8921	3.4824	2.8921
H3	1.0968	2.1416		2.1393	2.1393	2.7688	2.7688	3.0586	2.4943	2.4943	3.0431	3.0431	2.4940	2.4940	3.7466	3.7466	2.5647	3.1960	2.5647	3.1960
C4	1.5381	2.5447	2.1393		2.5213	1.5305	3.9174	2.8145	2.7973	3.4996	1.0948	2.7901	1.0934	2.6486	2.1715	4.6821	2.1764	2.1887	4.1968	4.3496
C5	1.5381	2.5447	2.1393	2.5213		3.9174	1.5305	2.8145	3.4996	2.7973	2.7901	1.0948	2.6486	1.0934	4.6821	2.1715	4.1968	4.3496	2.1764	2.1887
C6	2.5912	3.1357	2.7688	1.5305	3.9174		5.1575	3.5325	2.8095	4.1157	2.1572	4.2574	2.1460	4.0632	1.0909	6.0322	1.0921	1.0900	5.2472	5.4853
C7	2.5912	3.1357	2.7688	3.9174	1.5305	5.1575		3.5325	4.1157	2.8095	4.2574	2.1572	4.0632	2.1460	6.0322	1.0909	5.2472	5.4853	1.0921	1.0900
H8	2.1731	1.0933	3.0586	2.8145	2.8145	3.5325	3.5325		1.7637	1.7637	2.5925	2.5925	3.7710	3.7710	4.3773	4.3773	4.1420	3.1882	4.1420	3.1882
H9	2.1841	1.0898	2.4943	2.7973	3.4996	2.8095	4.1157	1.7637		1.7539	3.1138	3.7785	3.8119	4.3103	3.8223	5.1555	3.0715	2.2777	4.2886	3.8750
H10	2.1841	1.0898	2.4943	3.4996	2.7973	4.1157	2.8095	1.7637	1.7539		3.7785	3.1138	4.3103	3.8119	5.1555	3.8223	4.2886	3.8750	3.0715	2.2777
H11	2.1566	2.7687	3.0431	1.0948	2.7901	2.1572	4.2574	2.5925	3.1138	3.7785		2.6121	1.7486	3.0144	2.5135	4.9136	3.0720	2.5086	4.7726	4.5749
H12	2.1566	2.7687	3.0431	2.7901	1.0948	4.2574	2.1572	2.5925	3.7785	3.1138	2.6121		3.0144	1.7486	4.9136	2.5135	4.7726	4.5749	3.0720	2.5086
H13	2.1493	3.4727	2.4940	1.0934	2.6486	2.1460	4.0632	3.7710	3.8119	4.3103	1.7486	3.0144		2.3081	2.4467	4.6624	2.5331	3.0688	4.2667	4.7277
H14	2.1493	3.4727	2.4940	2.6486	1.0934	4.0632	2.1460	3.7710	4.3103	3.8119	3.0144	1.7486	2.3081		4.6624	2.4467	4.2667	4.7277	2.5331	3.0688
H15	3.5245	4.1364	3.7466	2.1715	4.6821	1.0909	6.0322	4.3773	3.8223	5.1555	2.5135	4.9136	2.4467	4.6624		6.8245	1.7613	1.7568	6.1608	6.4286
H16	3.5245	4.1364	3.7466	4.6821	2.1715	6.0322	1.0909	4.3773	5.1555	3.8223	4.9136	2.5135	4.6624	2.4467	6.8245		6.1608	6.4286	1.7613	1.7568
H17	2.8321	3.4824	2.5647	2.1764	4.1968	1.0921	5.2472	4.1420	3.0715	4.2886	3.0720	4.7726	2.5331	4.2667	1.7613	6.1608		1.7625	5.1072	5.6324
H18	2.9183	2.8921	3.1960	2.1887	4.3496	1.0900	5.4853	3.1882	2.2777	3.8750	2.5086	4.5749	3.0688	4.7277	1.7568	6.4286	1.7625		5.6324	5.6035
H19	2.8321	3.4824	2.5647	4.1968	2.1764	5.2472	1.0921	4.1420	4.2886	3.0715	4.7726	3.0720	4.2667	2.5331	6.1608	1.7613	5.1072	5.6324		1.7625
H20	2.9183	2.8921	3.1960	4.3496	2.1887	5.4853	1.0900	3.1882	3.8750	2.2777	4.5749	2.5086	4.7277	3.0688	6.4286	1.7568	5.6324	5.6035	1.7625

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	110.575	C1	C2	H9	111.671
C1	C2	H10	111.671	C1	C4	C6	115.216
C1	C4	H11	108.821	C1	C4	H13	108.335
C1	C5	C7	115.216	C1	C5	H12	108.821
C1	C5	H14	108.335	C2	C1	H3	107.915
C2	C1	C4	111.923	C2	C1	C5	111.923
H3	C1	C4	107.377	H3	C1	C5	107.377
C4	C1	C5	110.090	C4	C6	H15	110.740
C4	C6	H17	111.063	C4	C6	H18	112.186
C5	C7	H16	110.740	C5	C7	H19	111.063
C5	C7	H20	112.186	C6	C4	H11	109.388
C6	C4	H13	108.596	C7	C5	H12	109.388
C7	C5	H14	108.596	H8	C2	H9	107.783
H8	C2	H10	107.783	H9	C2	H10	107.164
H11	C4	H13	106.095	H12	C5	H14	106.095
H15	C6	H17	107.575	H15	C6	H18	107.328
H16	C7	H19	107.575	H16	C7	H20	107.328
H17	C6	H18	107.743	H19	C7	H20	107.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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