CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-235.819706
Energy at 298.15K	-235.834533
HF Energy	-235.286333
Nuclear repulsion energy	252.090523

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3010	112.79
2	A'	3112	2998	126.66
3	A'	3110	2995	6.90
4	A'	3069	2956	56.04
5	A'	3018	2906	8.10
6	A'	3015	2904	80.10
7	A'	3012	2900	29.09
8	A'	3008	2897	29.47
9	A'	1560	1503	6.54
10	A'	1545	1488	16.63
11	A'	1536	1479	16.35
12	A'	1526	1470	0.82
13	A'	1458	1405	7.53
14	A'	1447	1393	8.40
15	A'	1418	1366	0.01
16	A'	1398	1346	1.24
17	A'	1327	1278	1.02
18	A'	1241	1196	0.05
19	A'	1194	1150	1.15
20	A'	1073	1034	0.16
21	A'	989	952	1.59
22	A'	981	945	5.61
23	A'	840	809	3.09
24	A'	772	744	3.67
25	A'	439	423	0.21
26	A'	385	371	0.08
27	A'	226	218	0.03
28	A'	188	181	0.00
29	A'	72	70	0.00
30	A"	3129	3014	14.85
31	A"	3117	3002	32.03
32	A"	3111	2996	34.75
33	A"	3060	2947	0.00
34	A"	3016	2905	53.47
35	A"	3006	2895	3.52
36	A"	1549	1492	7.17
37	A"	1540	1483	1.26
38	A"	1535	1478	0.85
39	A"	1513	1457	0.11
40	A"	1455	1402	9.52
41	A"	1412	1359	0.03
42	A"	1342	1293	0.14
43	A"	1303	1255	0.51
44	A"	1205	1160	4.27
45	A"	1088	1048	2.93
46	A"	1042	1004	0.88
47	A"	1013	975	9.87
48	A"	889	856	0.01
49	A"	796	767	0.36
50	A"	455	439	0.30
51	A"	324	312	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) 41718.3 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 40178.9 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 MP2/LANL2DZ

A	B	C
0.21123	0.05962	0.05141

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.204	0.000
C2	-1.561	0.125	0.000
H3	0.295	1.277	0.000
C4	0.609	-0.456	1.283
C5	0.609	-0.456	-1.283
C6	0.232	0.265	2.617
C7	0.232	0.265	-2.617
H8	-1.888	-0.934	0.000
H9	-1.988	0.619	0.890
H10	-1.988	0.619	-0.890
H11	0.284	-1.517	1.327
H12	0.284	-1.517	-1.327
H13	1.714	-0.457	1.181
H14	1.714	-0.457	-1.181
H15	0.778	-0.179	3.469
H16	0.778	-0.179	-3.469
H17	0.494	1.339	2.562
H18	-0.849	0.185	2.830
H19	0.494	1.339	-2.562
H20	-0.849	0.185	-2.830

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		1.5631	1.1130	1.5663	1.5663	2.6275	2.6275	2.2045	2.2179	2.2179	2.1920	2.1920	2.1835	2.1835	3.5758	3.5758	2.8452	2.9548	2.8452	2.9548
C2	1.5631		2.1849	2.5874	2.5874	3.1750	3.1750	1.1081	1.1044	1.1044	2.8041	2.8041	3.5296	3.5296	4.1951	4.1951	3.5017	2.9192	3.5017	2.9192
H3	1.1130	2.1849		2.1791	2.1791	2.8061	2.8061	3.1074	2.5380	2.5380	3.0935	3.0935	2.5322	2.5322	3.7931	3.7931	2.5703	3.2420	2.5703	3.2420
C4	1.5663	2.5874	2.1791		2.5661	1.5624	3.9837	2.8481	2.8388	3.5537	1.1107	2.8366	1.1094	2.6999	2.2099	4.7632	2.2068	2.2206	4.2448	4.4110
C5	1.5663	2.5874	2.1791	2.5661		3.9837	1.5624	2.8481	3.5537	2.8388	2.8366	1.1107	2.6999	1.1094	4.7632	2.2099	4.2448	4.4110	2.2068	2.2206
C6	2.6275	3.1750	2.8061	1.5624	3.9837		5.2332	3.5746	2.8344	4.1657	2.2004	4.3283	2.1865	4.1396	1.1057	6.1262	1.1066	1.1042	5.2950	5.5535
C7	2.6275	3.1750	2.8061	3.9837	1.5624	5.2332		3.5746	4.1657	2.8344	4.3283	2.2004	4.1396	2.1865	6.1262	1.1057	5.2950	5.5535	1.1066	1.1042
H8	2.2045	1.1081	3.1074	2.8481	2.8481	3.5746	3.5746		1.7930	1.7930	2.6116	2.6116	3.8205	3.8205	4.4399	4.4399	4.1719	3.2161	4.1719	3.2161
H9	2.2179	1.1044	2.5380	2.8388	3.5537	2.8344	4.1657	1.7930		1.7809	3.1494	3.8271	3.8664	4.3765	3.8652	5.2246	3.0784	2.2913	4.3129	3.9155
H10	2.2179	1.1044	2.5380	3.5537	2.8388	4.1657	2.8344	1.7930	1.7809		3.8271	3.1494	4.3765	3.8664	5.2246	3.8652	4.3129	3.9155	3.0784	2.2913
H11	2.1920	2.8041	3.0935	1.1107	2.8366	2.2004	4.3283	2.6116	3.1494	3.8271		2.6548	1.7863	3.0755	2.5732	5.0041	3.1184	2.5377	4.8298	4.6333
H12	2.1920	2.8041	3.0935	2.8366	1.1107	4.3283	2.2004	2.6116	3.8271	3.1494	2.6548		3.0755	1.7863	5.0041	2.5732	4.8298	4.6333	3.1184	2.5377
H13	2.1835	3.5296	2.5322	1.1094	2.6999	2.1865	4.1396	3.8205	3.8664	4.3765	1.7863	3.0755		2.3610	2.4881	4.7509	2.5727	3.1147	4.3262	4.8027
H14	2.1835	3.5296	2.5322	2.6999	1.1094	4.1396	2.1865	3.8205	4.3765	3.8664	3.0755	1.7863	2.3610		4.7509	2.4881	4.3262	4.8027	2.5727	3.1147
H15	3.5758	4.1951	3.7931	2.2099	4.7632	1.1057	6.1262	4.4399	3.8652	5.2246	2.5732	5.0041	2.4881	4.7509		6.9381	1.7909	1.7853	6.2254	6.5162
H16	3.5758	4.1951	3.7931	4.7632	2.2099	6.1262	1.1057	4.4399	5.2246	3.8652	5.0041	2.5732	4.7509	2.4881	6.9381		6.2254	6.5162	1.7909	1.7853
H17	2.8452	3.5017	2.5703	2.2068	4.2448	1.1066	5.2950	4.1719	3.0784	4.3129	3.1184	4.8298	2.5727	4.3262	1.7909	6.2254		1.7907	5.1236	5.6753
H18	2.9548	2.9192	3.2420	2.2206	4.4110	1.1042	5.5535	3.2161	2.2913	3.9155	2.5377	4.6333	3.1147	4.8027	1.7853	6.5162	1.7907		5.6753	5.6605
H19	2.8452	3.5017	2.5703	4.2448	2.2068	5.2950	1.1066	4.1719	4.3129	3.0784	4.8298	3.1184	4.3262	2.5727	6.2254	1.7909	5.1236	5.6753		1.7907
H20	2.9548	2.9192	3.2420	4.4110	2.2206	5.5535	1.1042	3.2161	3.9155	2.2913	4.6333	2.5377	4.8027	3.1147	6.5162	1.7853	5.6753	5.6605	1.7907

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	110.061	C1	C2	H9	111.332
C1	C2	H10	111.332	C1	C4	C6	114.241
C1	C4	H11	108.742	C1	C4	H13	108.173
C1	C5	C7	114.241	C1	C5	H12	108.742
C1	C5	H14	108.173	C2	C1	H3	108.284
C2	C1	C4	111.546	C2	C1	C5	111.546
H3	C1	C4	107.642	H3	C1	C5	107.642
C4	C1	C5	110.007	C4	C6	H15	110.674
C4	C6	H17	110.380	C4	C6	H18	111.607
C5	C7	H16	110.674	C5	C7	H19	110.380
C5	C7	H20	111.607	C6	C4	H11	109.645
C6	C4	H13	108.652	C7	C5	H12	109.645
C7	C5	H14	108.652	H8	C2	H9	108.264
H8	C2	H10	108.264	H9	C2	H10	107.465
H11	C4	H13	107.146	H12	C5	H14	107.146
H15	C6	H17	108.093	H15	C6	H18	107.773
H16	C7	H19	108.093	H16	C7	H20	107.773
H17	C6	H18	108.190	H19	C7	H20	108.190

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/LANL2DZ

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/LANL2DZ

States and conformations

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