CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-41.472919
Energy at 298.15K	-41.487844
HF Energy	-40.972489
Nuclear repulsion energy	143.607857

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	3129	3024	98.91
2	A	3126	3021	151.61
3	A	3123	3018	66.52
4	A	3119	3014	102.45
5	A	3118	3013	62.38
6	A	3111	3006	4.29
7	A	3098	2994	23.70
8	A	3071	2968	19.33
9	A	3038	2936	45.77
10	A	3034	2931	22.66
11	A	3021	2919	61.79
12	A	3017	2915	34.81
13	A	3013	2911	60.64
14	A	3008	2907	27.74
15	A	1537	1486	16.08
16	A	1532	1480	3.74
17	A	1531	1479	3.34
18	A	1528	1476	11.22
19	A	1522	1471	2.37
20	A	1520	1469	0.46
21	A	1519	1468	1.22
22	A	1508	1457	0.24
23	A	1455	1406	7.52
24	A	1449	1400	3.39
25	A	1438	1389	8.79
26	A	1425	1377	3.13
27	A	1394	1347	2.21
28	A	1387	1340	1.59
29	A	1344	1299	0.54
30	A	1328	1283	0.65
31	A	1293	1249	1.42
32	A	1238	1196	1.12
33	A	1219	1178	4.65
34	A	1187	1147	2.87
35	A	1103	1066	0.83
36	A	1063	1027	0.34
37	A	1045	1010	0.92
38	A	988	954	0.93
39	A	981	948	2.72
40	A	945	913	2.40
41	A	909	879	1.64
42	A	883	853	1.18
43	A	814	787	0.52
44	A	757	731	4.16
45	A	442	428	0.04
46	A	435	421	0.19
47	A	369	356	0.09
48	A	315	305	0.01
49	A	237	229	0.02
50	A	225	217	0.00
51	A	208	201	0.00
52	A	174	168	0.03
53	A	102	99	0.00
54	A	61	59	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41717.1 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 40311.2 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/CEP-31G

A	B	C
0.21123	0.05455	0.04682

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.900	-0.231	0.139
H2	3.747	0.410	-0.187
H3	2.954	-0.343	1.245
H4	3.031	-1.239	-0.314
C5	-1.465	1.410	0.196
H6	-0.756	2.184	-0.167
H7	-2.487	1.700	-0.138
H8	-1.449	1.415	1.309
C9	1.520	0.389	-0.286
H10	1.426	1.407	0.154
H11	1.486	0.503	-1.395
C12	0.309	-0.502	0.170
H13	0.286	-0.549	1.287
C14	-1.094	-0.017	-0.348
H15	-1.038	0.040	-1.463
C16	-2.207	-1.056	0.038
H17	-1.968	-2.063	-0.369
H18	-2.291	-1.140	1.145
H19	-3.197	-0.744	-0.362
H20	0.481	-1.542	-0.198

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	C14	H15	C16	H17	H18	H19	H20
C1		1.1119	1.1124	1.1125	4.6636	4.3923	5.7285	4.7948	1.5712	2.2039	2.2115	2.6044	2.8719	4.0289	4.2596	5.1739	5.2256	5.3643	6.1388	2.7715
H2	1.1119		1.8019	1.8021	5.3214	4.8403	6.3660	5.5002	2.2295	2.5495	2.5650	3.5746	3.8823	4.8626	4.9660	6.1363	6.2299	6.3745	7.0419	3.8049
H3	1.1124	1.8019		1.7996	4.8687	4.7058	5.9735	4.7415	2.2214	2.5670	3.1365	2.8592	2.6762	4.3624	4.8389	5.3483	5.4582	5.3060	6.3705	3.1044
H4	1.1125	1.8021	1.7996		5.2430	5.1065	6.2533	5.4540	2.2210	3.1299	2.5666	2.8605	3.2512	4.3018	4.4167	5.2527	5.0663	5.5186	6.2476	2.5700
C5	4.6636	5.3214	4.8687	5.2430		1.1106	1.1126	1.1141	3.1915	2.8915	3.4732	2.6087	2.8455	1.5717	2.1935	2.5801	3.5547	2.8432	2.8199	3.5580
H6	4.3923	4.8403	4.7058	5.1065	1.1106		1.7972	1.8033	2.9011	2.3383	3.0595	2.9090	3.2666	2.2341	2.5212	3.5560	4.4214	3.8889	3.8172	3.9263
H7	5.7285	6.3660	5.9735	6.2533	1.1126	1.7972		1.8032	4.2180	3.9342	4.3353	3.5718	3.8436	2.2204	2.5711	2.7752	3.8054	3.1215	2.5549	4.3953
H8	4.7948	5.5002	4.7415	5.4540	1.1141	1.8033	1.8032		3.5231	3.0986	4.0940	2.8398	2.6209	2.2193	3.1222	2.8809	3.8971	2.6950	3.2426	3.8399
C9	1.5712	2.2295	2.2214	2.2210	3.1915	2.9011	4.2180	3.5231		1.1130	1.1155	1.5706	2.2080	2.6460	2.8374	4.0105	4.2645	4.3480	4.8520	2.1946
H10	2.2039	2.5495	2.5670	3.1299	2.8915	2.3383	3.9342	3.0986	1.1130		1.7942	2.2117	2.5320	2.9377	3.2487	4.3910	4.8823	4.6135	5.1253	3.1171
H11	2.2115	2.5650	3.1365	2.5666	3.4732	3.0595	4.3353	4.0940	1.1155	1.7942		2.2007	3.1206	2.8323	2.5670	4.2570	4.4235	4.8387	4.9553	2.5736
C12	2.6044	3.5746	2.8592	2.8605	2.6087	2.9090	3.5718	2.8398	1.5706	2.2117	2.2007		1.1182	1.5726	2.1853	2.5803	2.8134	2.8492	3.5550	1.1170
H13	2.8719	3.8823	2.6762	3.2512	2.8455	3.2666	3.8436	2.6209	2.2080	2.5320	3.1206	1.1182		2.2050	3.1085	2.8346	3.1808	2.6477	3.8591	1.7975
C14	4.0289	4.8626	4.3624	4.3018	1.5717	2.2341	2.2204	2.2193	2.6460	2.9377	2.8323	1.5726	2.2050		1.1176	1.5710	2.2252	2.2186	2.2255	2.1976
H15	4.2596	4.9660	4.8389	4.4167	2.1935	2.5212	2.5711	3.1222	2.8374	3.2487	2.5670	2.1853	3.1085	1.1176		2.1954	2.5464	3.1244	2.5473	2.5315
C16	5.1739	6.1363	5.3483	5.2527	2.5801	3.5560	2.7752	2.8809	4.0105	4.3910	4.2570	2.5803	2.8346	1.5710	2.1954		1.1123	1.1135	1.1124	2.7420
H17	5.2256	6.2299	5.4582	5.0663	3.5547	4.4214	3.8054	3.8971	4.2645	4.8823	4.4235	2.8134	3.1808	2.2252	2.5464	1.1123		1.8027	1.8031	2.5097
H18	5.3643	6.3745	5.3060	5.5186	2.8432	3.8889	3.1215	2.6950	4.3480	4.6135	4.8387	2.8492	2.6477	2.2186	3.1244	1.1135	1.8027		1.8026	3.1064
H19	6.1388	7.0419	6.3705	6.2476	2.8199	3.8172	2.5549	3.2426	4.8520	5.1253	4.9553	3.5550	3.8591	2.2255	2.5473	1.1124	1.8031	1.8026		3.7674
H20	2.7715	3.8049	3.1044	2.5700	3.5580	3.9263	4.3953	3.8399	2.1946	3.1171	2.5736	1.1170	1.7975	2.1976	2.5315	2.7420	2.5097	3.1064	3.7674

picture of Pentane, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	H10	109.189	C1	C9	H11	109.628
C1	C9	C12	111.985	H2	C1	H3	108.209
H2	C1	H4	108.215	H2	C1	C9	111.238
H3	C1	H4	107.961	H3	C1	C9	110.575
H4	C1	C9	110.534	C5	C14	C12	112.129
C5	C14	H15	108.118	C5	C14	C16	110.373
H6	C5	H7	107.879	H6	C5	H8	108.308
H6	C5	C14	111.641	H7	C5	H8	108.159
H7	C5	C14	110.456	H8	C5	C14	110.285
C9	C12	H13	109.256	C9	C12	C14	114.667
C9	C12	H20	108.300	H10	C9	H11	107.242
H10	C9	C12	109.833	H11	C9	C12	108.847
C12	C14	H15	107.437	C12	C14	C16	110.333
H13	C12	C14	108.893	H13	C12	H20	107.063
C14	C12	H20	108.395	C14	C16	H17	110.896
C14	C16	H18	110.315	C14	C16	H19	110.914
H15	C14	C16	108.307	H17	C16	H18	108.172
H17	C16	H19	108.286	H18	C16	H19	108.160

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Pentane, 2-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, 2-methyl-)

using model chemistry: MP2/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)