CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-236.359690
Energy at 298.15K	-236.374830
HF Energy	-235.404137
Nuclear repulsion energy	257.049056

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3008	65.62
2	A'	3160	2993	61.08
3	A'	3159	2992	22.36
4	A'	3115	2950	45.60
5	A'	3078	2916	9.36
6	A'	3072	2909	22.23
7	A'	3064	2902	64.23
8	A'	3042	2881	9.71
9	A'	1564	1481	5.97
10	A'	1547	1465	22.04
11	A'	1536	1455	16.64
12	A'	1528	1447	0.86
13	A'	1450	1373	5.65
14	A'	1447	1371	9.38
15	A'	1410	1335	1.00
16	A'	1391	1317	0.55
17	A'	1335	1264	1.06
18	A'	1226	1161	0.09
19	A'	1206	1142	1.03
20	A'	1107	1048	0.06
21	A'	1004	951	2.59
22	A'	977	926	2.14
23	A'	838	794	0.94
24	A'	785	743	4.33
25	A'	443	419	0.21
26	A'	399	378	0.11
27	A'	246	233	0.03
28	A'	194	184	0.00
29	A'	89	84	0.00
30	A"	3181	3013	11.29
31	A"	3169	3001	20.47
32	A"	3160	2993	18.91
33	A"	3107	2943	0.03
34	A"	3077	2915	38.92
35	A"	3058	2896	0.73
36	A"	1549	1467	4.85
37	A"	1539	1457	2.12
38	A"	1534	1453	2.63
39	A"	1517	1437	0.26
40	A"	1446	1370	8.45
41	A"	1415	1341	0.11
42	A"	1336	1266	0.00
43	A"	1300	1232	0.72
44	A"	1202	1138	3.60
45	A"	1081	1024	3.16
46	A"	1067	1010	0.13
47	A"	1011	958	7.91
48	A"	916	867	0.01
49	A"	778	737	0.32
50	A"	467	443	0.26
51	A"	346	328	0.02
52	A"	269	255	0.01
53	A"	203	192	0.04
54	A"	71	67	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42192.5 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 39960.5 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=FULL/6-311G*

A	B	C
0.22379	0.06213	0.05340

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.222	0.000
C2	-1.515	0.028	0.000
H3	0.209	1.302	0.000
C4	0.648	-0.376	1.253
C5	0.648	-0.376	-1.253
C6	0.174	0.236	2.570
C7	0.174	0.236	-2.570
H8	-1.761	-1.040	0.000
H9	-1.980	0.480	0.878
H10	-1.980	0.480	-0.878
H11	0.464	-1.458	1.261
H12	0.464	-1.458	-1.261
H13	1.734	-0.251	1.172
H14	1.734	-0.251	-1.172
H15	0.765	-0.140	3.409
H16	0.765	-0.140	-3.409
H17	0.277	1.325	2.552
H18	-0.871	0.001	2.778
H19	0.277	1.325	-2.552
H20	-0.871	0.001	-2.778

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		1.5270	1.1010	1.5321	1.5321	2.5759	2.5759	2.1660	2.1817	2.1817	2.1510	2.1510	2.1455	2.1455	3.5124	3.5124	2.7944	2.9198	2.7944	2.9198
C2	1.5270		2.1439	2.5317	2.5317	3.0822	3.0822	1.0959	1.0918	1.0918	2.7774	2.7774	3.4648	3.4648	4.1045	4.1045	3.3774	2.8517	3.3774	2.8517
H3	1.1010	2.1439		2.1399	2.1399	2.7827	2.7827	3.0607	2.4985	2.4985	3.0456	3.0456	2.4718	2.4718	3.7429	3.7429	2.5533	3.2526	2.5533	3.2526
C4	1.5321	2.5317	2.1399		2.5068	1.5270	3.9008	2.7952	2.7893	3.4902	1.0980	2.7438	1.0966	2.6603	2.1715	4.6697	2.1718	2.1849	4.1849	4.3246
C5	1.5321	2.5317	2.1399	2.5068		3.9008	1.5270	2.7952	3.4902	2.7893	2.7438	1.0980	2.6603	1.0966	4.6697	2.1715	4.1849	4.3246	2.1718	2.1849
C6	2.5759	3.0822	2.7827	1.5270	3.9008		5.1399	3.4607	2.7504	4.0730	2.1603	4.1990	2.1506	4.0830	1.0929	6.0197	1.0940	1.0915	5.2378	5.4543
C7	2.5759	3.0822	2.7827	3.9008	1.5270	5.1399		3.4607	4.0730	2.7504	4.1990	2.1603	4.0830	2.1506	6.0197	1.0929	5.2378	5.4543	1.0940	1.0915
H8	2.1660	1.0959	3.0607	2.7952	2.7952	3.4607	3.4607		1.7688	1.7688	2.5913	2.5913	3.7696	3.7696	4.3373	4.3373	4.0323	3.0971	4.0323	3.0971
H9	2.1817	1.0918	2.4985	2.7893	3.4902	2.7504	4.0730	1.7688		1.7559	3.1429	3.7824	3.7970	4.3050	3.7854	5.1284	2.9350	2.2517	4.1926	3.8505
H10	2.1817	1.0918	2.4985	3.4902	2.7893	4.0730	2.7504	1.7688	1.7559		3.7824	3.1429	4.3050	3.7970	5.1284	3.7854	4.1926	3.8505	2.9350	2.2517
H11	2.1510	2.7774	3.0456	1.0980	2.7438	2.1603	4.1990	2.5913	3.1429	3.7824		2.5223	1.7548	2.9984	2.5380	4.8618	3.0737	2.4926	4.7247	4.4975
H12	2.1510	2.7774	3.0456	2.7438	1.0980	4.1990	2.1603	2.5913	3.7824	3.1429	2.5223		2.9984	1.7548	4.8618	2.5380	4.7247	4.4975	3.0737	2.4926
H13	2.1455	3.4648	2.4718	1.0966	2.6603	2.1506	4.0830	3.7696	3.7970	4.3050	1.7548	2.9984		2.3436	2.4403	4.6833	2.5517	3.0711	4.2982	4.7384
H14	2.1455	3.4648	2.4718	2.6603	1.0966	4.0830	2.1506	3.7696	4.3050	3.7970	2.9984	1.7548	2.3436		4.6833	2.4403	4.2982	4.7384	2.5517	3.0711
H15	3.5124	4.1045	3.7429	2.1715	4.6697	1.0929	6.0197	4.3373	3.7854	5.1284	2.5380	4.8618	2.4403	4.6833		6.8177	1.7657	1.7597	6.1579	6.4013
H16	3.5124	4.1045	3.7429	4.6697	2.1715	6.0197	1.0929	4.3373	5.1284	3.7854	4.8618	2.5380	4.6833	2.4403	6.8177		6.1579	6.4013	1.7657	1.7597
H17	2.7944	3.3774	2.5533	2.1718	4.1849	1.0940	5.2378	4.0323	2.9350	4.1926	3.0737	4.7247	2.5517	4.2982	1.7657	6.1579		1.7671	5.1047	5.6112
H18	2.9198	2.8517	3.2526	2.1849	4.3246	1.0915	5.4543	3.0971	2.2517	3.8505	2.4926	4.4975	3.0711	4.7384	1.7597	6.4013	1.7671		5.6112	5.5562
H19	2.7944	3.3774	2.5533	4.1849	2.1718	5.2378	1.0940	4.0323	4.1926	2.9350	4.7247	3.0737	4.2982	2.5517	6.1579	1.7657	5.1047	5.6112		1.7671
H20	2.9198	2.8517	3.2526	4.3246	2.1849	5.4543	1.0915	3.0971	3.8505	2.2517	4.4975	2.4926	4.7384	3.0711	6.4013	1.7597	5.6112	5.5562	1.7671

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	110.262	C1	C2	H9	111.763
C1	C2	H10	111.763	C1	C4	C6	114.717
C1	C4	H11	108.619	C1	C4	H13	108.269
C1	C5	C7	114.717	C1	C5	H12	108.619
C1	C5	H14	108.269	C2	C1	H3	108.244
C2	C1	C4	111.713	C2	C1	C5	111.713
H3	C1	C4	107.595	H3	C1	C5	107.595
C4	C1	C5	109.795	C4	C6	H15	110.871
C4	C6	H17	110.832	C4	C6	H18	112.038
C5	C7	H16	110.871	C5	C7	H19	110.832
C5	C7	H20	112.038	C6	C4	H11	109.688
C6	C4	H13	109.012	C7	C5	H12	109.688
C7	C5	H14	109.012	H8	C2	H9	107.907
H8	C2	H10	107.907	H9	C2	H10	107.057
H11	C4	H13	106.188	H12	C5	H14	106.188
H15	C6	H17	107.681	H15	C6	H18	107.324
H16	C7	H19	107.681	H16	C7	H20	107.324
H17	C6	H18	107.909	H19	C7	H20	107.909

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=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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