CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-236.397218
Energy at 298.15K	-236.412353
HF Energy	-235.395677
Nuclear repulsion energy	257.251869

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3028	44.45
2	A'	3192	3014	34.03
3	A'	3188	3011	18.53
4	A'	3142	2967	34.42
5	A'	3105	2933	8.71
6	A'	3098	2927	13.27
7	A'	3089	2917	46.47
8	A'	3068	2897	7.62
9	A'	1551	1465	4.41
10	A'	1536	1451	9.66
11	A'	1525	1441	12.45
12	A'	1514	1430	0.40
13	A'	1433	1353	2.77
14	A'	1429	1350	6.20
15	A'	1396	1318	1.13
16	A'	1378	1302	0.19
17	A'	1320	1247	0.88
18	A'	1215	1148	0.08
19	A'	1202	1135	0.76
20	A'	1100	1039	0.04
21	A'	995	940	2.15
22	A'	968	914	1.90
23	A'	834	788	0.97
24	A'	784	740	4.29
25	A'	439	415	0.19
26	A'	393	371	0.12
27	A'	243	229	0.02
28	A'	197	186	0.01
29	A'	88	83	0.00
30	A"	3209	3031	5.53
31	A"	3198	3021	17.54
32	A"	3192	3014	12.41
33	A"	3135	2961	0.00
34	A"	3104	2932	28.30
35	A"	3083	2912	0.41
36	A"	1539	1453	3.91
37	A"	1530	1445	0.27
38	A"	1526	1441	1.32
39	A"	1504	1420	0.06
40	A"	1429	1349	3.11
41	A"	1402	1324	0.07
42	A"	1323	1250	0.66
43	A"	1290	1218	2.44
44	A"	1194	1128	4.73
45	A"	1073	1013	3.06
46	A"	1060	1001	0.24
47	A"	1002	946	6.29
48	A"	912	862	0.01
49	A"	777	733	0.30
50	A"	454	429	0.26
51	A"	339	320	0.01
52	A"	278	263	0.04
53	A"	211	200	0.05
54	A"	79	75	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42232.7 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 39888.8 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 MP2/6-31G(2df,p)

A	B	C
0.22282	0.06227	0.05360

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	0.179	0.000
C2	-1.219	0.904	0.000
H3	0.925	0.932	0.000
C4	0.295	-0.687	1.252
C5	0.295	-0.687	-1.252
C6	0.295	0.095	2.564
C7	0.295	0.095	-2.564
H8	-2.040	0.181	0.000
H9	-1.335	1.541	0.878
H10	-1.335	1.541	-0.878
H11	-0.501	-1.440	1.270
H12	-0.501	-1.440	-1.270
H13	1.237	-1.239	1.167
H14	1.237	-1.239	-1.167
H15	0.523	-0.559	3.407
H16	0.523	-0.559	-3.407
H17	1.048	0.886	2.544
H18	-0.672	0.558	2.763
H19	1.048	0.886	-2.544
H20	-0.672	0.558	-2.763

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		1.5277	1.0985	1.5316	1.5316	2.5711	2.5711	2.1651	2.1810	2.1810	2.1509	2.1509	2.1462	2.1462	3.5091	3.5091	2.7973	2.9002	2.7973	2.9002
C2	1.5277		2.1447	2.5284	2.5284	3.0860	3.0860	1.0941	1.0905	1.0905	2.7614	2.7614	3.4621	3.4621	4.0974	4.0974	3.4078	2.8378	3.4078	2.8378
H3	1.0985	2.1447		2.1410	2.1410	2.7698	2.7698	3.0588	2.4996	2.4996	3.0451	3.0451	2.4836	2.4836	3.7410	3.7410	2.5476	3.2129	2.5476	3.2129
C4	1.5316	2.5284	2.1410		2.5040	1.5272	3.8953	2.7880	2.7858	3.4865	1.0961	2.7502	1.0948	2.6536	2.1712	4.6667	2.1705	2.1832	4.1777	4.3130
C5	1.5316	2.5284	2.1410	2.5040		3.8953	1.5272	2.7880	3.4865	2.7858	2.7502	1.0961	2.6536	1.0948	4.6667	2.1712	4.1777	4.3130	2.1705	2.1832
C6	2.5711	3.0860	2.7698	1.5272	3.8953		5.1281	3.4691	2.7555	4.0735	2.1593	4.2062	2.1487	4.0723	1.0914	6.0115	1.0924	1.0903	5.2238	5.4336
C7	2.5711	3.0860	2.7698	3.8953	1.5272	5.1281		3.4691	4.0735	2.7555	4.2062	2.1593	4.0723	2.1487	6.0115	1.0914	5.2238	5.4336	1.0924	1.0903
H8	2.1651	1.0941	3.0588	2.7880	2.7880	3.4691	3.4691		1.7661	1.7661	2.5707	2.5707	3.7568	3.7568	4.3275	4.3275	4.0627	3.1060	4.0627	3.1060
H9	2.1810	1.0905	2.4996	2.7858	3.4865	2.7555	4.0735	1.7661		1.7551	3.1204	3.7678	3.7978	4.3034	3.7768	5.1210	2.9803	2.2272	4.2205	3.8286
H10	2.1810	1.0905	2.4996	3.4865	2.7858	4.0735	2.7555	1.7661	1.7551		3.7678	3.1204	4.3034	3.7978	5.1210	3.7768	4.2205	3.8286	2.9803	2.2272
H11	2.1509	2.7614	3.0451	1.0961	2.7502	2.1593	4.2062	2.5707	3.1204	3.7678		2.5409	1.7527	3.0002	2.5280	4.8690	3.0713	2.4994	4.7289	4.5041
H12	2.1509	2.7614	3.0451	2.7502	1.0961	4.2062	2.1593	2.5707	3.7678	3.1204	2.5409		3.0002	1.7527	4.8690	2.5280	4.7289	4.5041	3.0713	2.4994
H13	2.1462	3.4621	2.4836	1.0948	2.6536	2.1487	4.0723	3.7568	3.7978	4.3034	1.7527	3.0002		2.3335	2.4477	4.6791	2.5394	3.0687	4.2805	4.7234
H14	2.1462	3.4621	2.4836	2.6536	1.0948	4.0723	2.1487	3.7568	4.3034	3.7978	3.0002	1.7527	2.3335		4.6791	2.4477	4.2805	4.7234	2.5394	3.0687
H15	3.5091	4.0974	3.7410	2.1712	4.6667	1.0914	6.0115	4.3275	3.7768	5.1210	2.5280	4.8690	2.4477	4.6791		6.8148	1.7636	1.7582	6.1472	6.3833
H16	3.5091	4.0974	3.7410	4.6667	2.1712	6.0115	1.0914	4.3275	5.1210	3.7768	4.8690	2.5280	4.6791	2.4477	6.8148		6.1472	6.3833	1.7636	1.7582
H17	2.7973	3.4078	2.5476	2.1705	4.1777	1.0924	5.2238	4.0627	2.9803	4.2205	3.0713	4.7289	2.5394	4.2805	1.7636	6.1472		1.7641	5.0885	5.5883
H18	2.9002	2.8378	3.2129	2.1832	4.3130	1.0903	5.4336	3.1060	2.2272	3.8286	2.4994	4.5041	3.0687	4.7234	1.7582	6.3833	1.7641		5.5883	5.5255
H19	2.7973	3.4078	2.5476	4.1777	2.1705	5.2238	1.0924	4.0627	4.2205	2.9803	4.7289	3.0713	4.2805	2.5394	6.1472	1.7636	5.0885	5.5883		1.7641
H20	2.9002	2.8378	3.2129	4.3130	2.1832	5.4336	1.0903	3.1060	3.8286	2.2272	4.5041	2.4994	4.7234	3.0687	6.3833	1.7582	5.5883	5.5255	1.7641

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	110.243	C1	C2	H9	111.737
C1	C2	H10	111.737	C1	C4	C6	114.395
C1	C4	H11	108.751	C1	C4	H13	108.462
C1	C5	C7	114.395	C1	C5	H12	108.751
C1	C5	H14	108.462	C2	C1	H3	108.393
C2	C1	C4	111.475	C2	C1	C5	111.475
H3	C1	C4	107.847	H3	C1	C5	107.847
C4	C1	C5	109.659	C4	C6	H15	110.927
C4	C6	H17	110.809	C4	C6	H18	111.962
C5	C7	H16	110.927	C5	C7	H19	110.809
C5	C7	H20	111.962	C6	C4	H11	109.702
C6	C4	H13	108.952	C7	C5	H12	109.702
C7	C5	H14	108.952	H8	C2	H9	107.889
H8	C2	H10	107.889	H9	C2	H10	107.167
H11	C4	H13	106.260	H12	C5	H14	106.260
H15	C6	H17	107.720	H15	C6	H18	107.400
H16	C7	H19	107.720	H16	C7	H20	107.400
H17	C6	H18	107.839	H19	C7	H20	107.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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