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	hartrees
Energy at 0K	-235.948528
Energy at 298.15K	-235.960890
HF Energy	-235.948528
Nuclear repulsion energy	239.621933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3012	11.27
2	A	3100	2985	46.33
3	A	3093	2978	9.40
4	A	3060	2945	7.83
5	A	3033	2919	22.23
6	A	3020	2907	2.48
7	A	1703	1639	23.40
8	A	1514	1457	0.30
9	A	1502	1445	4.47
10	A	1490	1434	7.29
11	A	1457	1403	0.60
12	A	1411	1358	0.31
13	A	1350	1300	2.63
14	A	1286	1238	0.21
15	A	1125	1083	1.29
16	A	1074	1033	0.80
17	A	1000	963	0.01
18	A	814	784	3.30
19	A	759	731	0.04
20	A	720	693	0.12
21	A	442	425	0.51
22	A	271	261	0.09
23	A	213	205	0.00
24	A	30	29	0.01
25	B	3207	3087	19.22
26	B	3097	2981	39.63
27	B	3094	2978	56.11
28	B	3060	2946	14.98
29	B	3033	2920	49.30
30	B	3018	2905	28.57
31	B	1508	1452	15.68
32	B	1501	1445	0.74
33	B	1487	1432	4.46
34	B	1413	1360	5.05
35	B	1356	1306	1.05
36	B	1320	1271	1.67
37	B	1266	1219	1.06
38	B	1109	1068	3.20
39	B	1043	1004	1.42
40	B	1026	988	0.58
41	B	934	899	41.28
42	B	901	868	4.78
43	B	792	763	0.91
44	B	615	592	9.40
45	B	435	418	1.85
46	B	268	258	0.31
47	B	202	195	0.53
48	B	106	102	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.971
C2	0.000	0.000	0.640
C3	0.000	1.282	-0.100
C4	0.000	-1.282	-0.100
C5	1.189	1.445	-0.999
C6	-1.189	-1.445	-0.999
H7	-0.022	0.930	2.525
H8	0.022	-0.930	2.525
H9	0.063	2.087	0.630
H10	-0.063	-2.087	0.630
H11	-0.905	1.343	-0.703
H12	0.905	-1.343	-0.703
H13	1.189	2.428	-1.466
H14	-1.189	-2.428	-1.466
H15	2.112	1.331	-0.433
H16	-2.112	-1.331	-0.433
H17	1.201	0.697	-1.792
H18	-1.201	-0.697	-1.792

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3310	2.4357	2.4357	3.5105	3.5105	1.0822	1.0822	2.4814	2.4814	3.1266	3.1266	4.3732	4.3732	3.4658	3.4658	4.0108	4.0108
C2	1.3310		1.4804	1.4804	2.4875	2.4875	2.1016	2.1016	2.0878	2.0878	2.1043	2.1043	3.4274	3.4274	2.7174	2.7174	2.8002	2.8002
C3	2.4357	1.4804		2.5644	1.4995	3.1077	2.6483	3.4323	1.0880	3.4477	1.0893	2.8419	2.1435	4.1290	2.1387	3.3768	2.1555	2.8675
C4	2.4357	1.4804	2.5644		3.1077	1.4995	3.4323	2.6483	3.4477	1.0880	2.8419	1.0893	4.1290	2.1435	3.3768	2.1387	2.8675	2.1555
C5	3.5105	2.4875	1.4995	3.1077		3.7416	3.7617	4.4067	2.0821	4.0855	2.1167	2.8180	1.0888	4.5686	1.0893	4.3500	1.0892	3.3052
C6	3.5105	2.4875	3.1077	1.4995	3.7416		4.4067	3.7617	4.0855	2.0821	2.8180	2.1167	4.5686	1.0888	4.3500	1.0893	3.3052	1.0892
H7	1.0822	2.1016	2.6483	3.4323	3.7617	4.4067		1.8595	2.2220	3.5624	3.3723	4.0553	4.4317	5.3447	3.6690	4.2696	4.4923	4.7613
H8	1.0822	2.1016	3.4323	2.6483	4.4067	3.7617	1.8595		3.5624	2.2220	4.0553	3.3723	5.3447	4.4317	4.2696	3.6690	4.7613	4.4923
H9	2.4814	2.0878	1.0880	3.4477	2.0821	4.0855	2.2220	3.5624		4.1755	1.8072	3.7753	2.4041	5.1329	2.4291	4.1884	3.0150	3.9002
H10	2.4814	2.0878	3.4477	1.0880	4.0855	2.0821	3.5624	2.2220	4.1755		3.7753	1.8072	5.1329	2.4041	4.1884	2.4291	3.9002	3.0150
H11	3.1266	2.1043	1.0893	2.8419	2.1167	2.8180	3.3723	4.0553	1.8072	3.7753		3.2393	2.4787	3.8585	3.0290	2.9471	2.4565	2.3316
H12	3.1266	2.1043	2.8419	1.0893	2.8180	2.1167	4.0553	3.3723	3.7753	1.8072	3.2393		3.8585	2.4787	2.9471	3.0290	2.3316	2.4565
H13	4.3732	3.4274	2.1435	4.1290	1.0888	4.5686	4.4317	5.3447	2.4041	5.1329	2.4787	3.8585		5.4078	1.7671	5.1090	1.7614	3.9480
H14	4.3732	3.4274	4.1290	2.1435	4.5686	1.0888	5.3447	4.4317	5.1329	2.4041	3.8585	2.4787	5.4078		5.1090	1.7671	3.9480	1.7614
H15	3.4658	2.7174	2.1387	3.3768	1.0893	4.3500	3.6690	4.2696	2.4291	4.1884	3.0290	2.9471	1.7671	5.1090		4.9934	1.7550	4.1154
H16	3.4658	2.7174	3.3768	2.1387	4.3500	1.0893	4.2696	3.6690	4.1884	2.4291	2.9471	3.0290	5.1090	1.7671	4.9934		4.1154	1.7550
H17	4.0108	2.8002	2.1555	2.8675	1.0892	3.3052	4.4923	4.7613	3.0150	3.9002	2.4565	2.3316	1.7614	3.9480	1.7550	4.1154		2.7768
H18	4.0108	2.8002	2.8675	2.1555	3.3052	1.0892	4.7613	4.4923	3.9002	3.0150	2.3316	2.4565	3.9480	1.7614	4.1154	1.7550	2.7768

All results from a given calculation for C₆H₁₂ (3-methylenepentane)

using model chemistry: B3LYP/Def2TZVPP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H12 (3-methylenepentane)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂ (3-methylenepentane)