CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-236.251099
Energy at 298.15K	-236.266344
HF Energy	-235.365455
Nuclear repulsion energy	253.763484

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	2988	36.00
2	A	3176	2980	30.39
3	A	3173	2977	63.55
4	A	3172	2977	29.42
5	A	3167	2972	55.04
6	A	3162	2967	3.76
7	A	3137	2944	26.47
8	A	3105	2913	15.23
9	A	3096	2905	26.27
10	A	3093	2902	21.06
11	A	3090	2899	42.48
12	A	3088	2898	13.06
13	A	3069	2880	22.29
14	A	3063	2874	6.82
15	A	1574	1477	13.20
16	A	1571	1474	3.33
17	A	1566	1469	2.72
18	A	1561	1465	9.02
19	A	1559	1463	1.04
20	A	1557	1461	1.88
21	A	1552	1457	1.05
22	A	1544	1449	0.12
23	A	1482	1390	5.54
24	A	1477	1386	4.58
25	A	1468	1378	7.46
26	A	1463	1373	2.27
27	A	1426	1338	1.49
28	A	1411	1324	0.33
29	A	1372	1288	0.39
30	A	1343	1260	0.60
31	A	1318	1236	1.55
32	A	1253	1176	0.28
33	A	1240	1164	2.21
34	A	1214	1139	1.58
35	A	1130	1060	0.45
36	A	1097	1029	0.47
37	A	1063	997	0.13
38	A	1010	948	2.73
39	A	1003	942	0.69
40	A	960	900	1.55
41	A	938	880	0.65
42	A	894	839	0.98
43	A	849	797	0.57
44	A	764	717	2.52
45	A	464	435	0.03
46	A	456	428	0.17
47	A	391	367	0.11
48	A	333	313	0.01
49	A	267	251	0.00
50	A	256	240	0.00
51	A	238	223	0.01
52	A	187	175	0.02
53	A	114	107	0.01
54	A	75	70	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42607.8 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 39978.9 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 MP3=FULL/6-31G*

A	B	C
0.22154	0.05721	0.04915

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.821	-0.217	0.149
H2	3.656	0.408	-0.183
H3	2.871	-0.294	1.240
H4	2.968	-1.222	-0.262
C5	-1.424	1.372	0.196
H6	-0.706	2.132	-0.124
H7	-2.414	1.680	-0.156
H8	-1.444	1.365	1.292
C9	1.482	0.365	-0.295
H10	1.383	1.382	0.100
H11	1.465	0.453	-1.389
C12	0.301	-0.491	0.157
H13	0.284	-0.537	1.256
C14	-1.067	-0.014	-0.340
H15	-1.024	0.045	-1.437
C16	-2.149	-1.023	0.039
H17	-1.927	-2.014	-0.370
H18	-2.223	-1.117	1.129
H19	-3.129	-0.712	-0.338
H20	0.459	-1.521	-0.191

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		1.0942	1.0951	1.0951	4.5335	4.2467	5.5771	4.6909	1.5261	2.1519	2.1577	2.5355	2.7867	3.9245	4.1684	5.0370	5.1034	5.2168	5.9907	2.7191
H2	1.0942		1.7701	1.7705	5.1846	4.6905	6.2022	5.3948	2.1769	2.4893	2.5014	3.4900	3.7859	4.7445	4.8590	5.9833	6.0884	6.2136	6.8784	3.7332
H3	1.0951	1.7701		1.7685	4.7242	4.5323	5.8124	4.6236	2.1727	2.5153	3.0742	2.7967	2.5990	4.2531	4.7394	5.2139	5.3457	5.1617	6.2186	3.0613
H4	1.0951	1.7705	1.7685		5.1211	4.9760	6.1152	5.3451	2.1735	3.0697	2.5167	2.7969	3.1585	4.2125	4.3499	5.1298	4.9595	5.3748	6.1185	2.5270
C5	4.5335	5.1846	4.7242	5.1211		1.0936	1.0949	1.0965	3.1150	2.8085	3.4211	2.5392	2.7722	1.5282	2.1422	2.5082	3.4703	2.7763	2.7451	3.4740
H6	4.2467	4.6905	4.5323	4.9760	1.0936		1.7680	1.7719	2.8179	2.2302	3.0219	2.8234	3.1632	2.1870	2.4868	3.4743	4.3299	3.7990	3.7427	3.8351
H7	5.5771	6.2022	5.8124	6.1152	1.0949	1.7680		1.7711	4.1149	3.8174	4.2515	3.4900	3.7664	2.1717	2.4994	2.7232	3.7323	3.0840	2.5026	4.3017
H8	4.6909	5.3948	4.6236	5.3451	1.0965	1.7719	1.7711		3.4762	3.0683	4.0600	2.7886	2.5697	2.1693	3.0607	2.7876	3.7965	2.6065	3.1316	3.7617
C9	1.5261	2.1769	2.1727	2.1735	3.1150	2.8179	4.1149	3.4762		1.0959	1.0979	1.5272	2.1573	2.5778	2.7732	3.9024	4.1580	4.2372	4.7356	2.1478
H10	2.1519	2.4893	2.5153	3.0697	2.8085	2.2302	3.8174	3.0683	1.0959		1.7568	2.1639	2.4955	2.8538	3.1536	4.2742	4.7657	4.5066	4.9933	3.0603
H11	2.1577	2.5014	3.0742	2.5167	3.4211	3.0219	4.2515	4.0600	1.0979	1.7568		2.1534	3.0613	2.7805	2.5231	4.1577	4.3167	4.7339	4.8548	2.5190
C12	2.5355	3.4900	2.7967	2.7969	2.5392	2.8234	3.4900	2.7886	1.5272	2.1639	2.1534		1.1000	1.5315	2.1411	2.5101	2.7497	2.7760	3.4722	1.0988
H13	2.7867	3.7859	2.5990	3.1585	2.7722	3.1632	3.7664	2.5697	2.1573	2.4955	3.0613	1.1000		2.1553	3.0500	2.7636	3.1166	2.5762	3.7706	1.7584
C14	3.9245	4.7445	4.2531	4.2125	1.5282	2.1870	2.1717	2.1693	2.5778	2.8538	2.7805	1.5315	2.1553		1.0997	1.5281	2.1778	2.1707	2.1769	2.1505
H15	4.1684	4.8590	4.7394	4.3499	2.1422	2.4868	2.4994	3.0607	2.7732	3.1536	2.5231	2.1411	3.0500	1.0997		2.1419	2.4890	3.0617	2.4923	2.4916
C16	5.0370	5.9833	5.2139	5.1298	2.5082	3.4743	2.7232	2.7876	3.9024	4.2742	4.1577	2.5101	2.7636	1.5281	2.1419		1.0949	1.0963	1.0949	2.6659
H17	5.1034	6.0884	5.3457	4.9595	3.4703	4.3299	3.7323	3.7965	4.1580	4.7657	4.3167	2.7497	3.1166	2.1778	2.4890	1.0949		1.7717	1.7729	2.4434
H18	5.2168	6.2136	5.1617	5.3748	2.7763	3.7990	3.0840	2.6065	4.2372	4.5066	4.7339	2.7760	2.5762	2.1707	3.0617	1.0963	1.7717		1.7711	3.0166
H19	5.9907	6.8784	6.2186	6.1185	2.7451	3.7427	2.5026	3.1316	4.7356	4.9933	4.8548	3.4722	3.7706	2.1769	2.4923	1.0949	1.7729	1.7711		3.6815
H20	2.7191	3.7332	3.0613	2.5270	3.4740	3.8351	4.3017	3.7617	2.1478	3.0603	2.5190	1.0988	1.7584	2.1505	2.4916	2.6659	2.4434	3.0166	3.6815

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	109.209	C1	C9	H11	109.550
C1	C9	C12	112.278	H2	C1	H3	107.905
H2	C1	H4	107.936	H2	C1	C9	111.286
H3	C1	H4	107.700	H3	C1	C9	110.901
H4	C1	C9	110.963	C5	C14	C12	112.169
C5	C14	H15	108.094	C5	C14	C16	110.302
H6	C5	H7	107.779	H6	C5	H8	108.007
H6	C5	C14	111.987	H7	C5	H8	107.842
H7	C5	C14	110.682	H8	C5	C14	110.395
C9	C12	H13	109.322	C9	C12	C14	114.869
C9	C12	H20	108.649	H10	C9	H11	106.412
H10	C9	C12	110.079	H11	C9	C12	109.140
C12	C14	H15	107.792	C12	C14	C16	110.253
H13	C12	C14	108.873	H13	C12	H20	106.202
C14	C12	H20	108.573	C14	C16	H17	111.183
C14	C16	H18	110.536	C14	C16	H19	111.103
H15	C14	C16	108.087	H17	C16	H18	107.915
H17	C16	H19	108.116	H18	C16	H19	107.855

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=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, 2-methyl-)

using model chemistry: MP3=FULL/6-31G*

States and conformations

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