CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-235.533056
Energy at 298.15K	-235.545523
HF Energy	-235.274563
Nuclear repulsion energy	239.841082

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3021	11.41
2	A	3161	3000	40.99
3	A	3155	2995	5.27
4	A	3111	2953	14.94
5	A	3082	2926	22.61
6	A	3067	2911	0.70
7	A	1732	1644	10.46
8	A	1564	1484	0.29
9	A	1552	1473	3.92
10	A	1534	1456	4.61
11	A	1493	1418	1.13
12	A	1453	1379	0.66
13	A	1383	1313	4.87
14	A	1316	1250	0.66
15	A	1148	1090	2.06
16	A	1101	1045	0.70
17	A	1026	974	0.00
18	A	825	783	3.30
19	A	773	733	0.02
20	A	731	693	0.09
21	A	457	434	0.59
22	A	268	254	0.04
23	A	238	226	0.00
24	A	39	37	0.01
25	B	3262	3096	21.56
26	B	3158	2998	30.60
27	B	3156	2995	70.85
28	B	3112	2954	19.62
29	B	3083	2926	36.56
30	B	3066	2910	38.59
31	B	1554	1475	10.34
32	B	1552	1473	1.23
33	B	1535	1457	5.43
34	B	1453	1379	3.52
35	B	1394	1323	1.30
36	B	1347	1279	1.87
37	B	1299	1233	1.33
38	B	1135	1078	2.60
39	B	1071	1017	1.29
40	B	1047	993	1.66
41	B	924	877	38.53
42	B	923	876	5.84
43	B	803	762	0.87
44	B	600	569	6.27
45	B	435	413	1.73
46	B	292	277	0.12
47	B	206	196	0.35
48	B	108	102	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36953.9 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 35076.6 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 B2PLYP/6-31G*

A	B	C
0.13072	0.09484	0.06502

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.008
C2	0.000	0.000	0.669
C3	0.000	1.297	-0.111
C4	0.000	-1.297	-0.111
C5	1.230	1.474	-1.013
C6	-1.230	-1.474	-1.013
H7	-0.003	0.923	2.580
H8	0.003	-0.923	2.580
H9	-0.055	2.133	0.593
H10	0.055	-2.133	0.593
H11	-0.904	1.357	-0.731
H12	0.904	-1.357	-0.731
H13	1.205	2.447	-1.512
H14	-1.205	-2.447	-1.512
H15	2.152	1.417	-0.427
H16	-2.152	-1.417	-0.427
H17	1.278	0.706	-1.790
H18	-1.278	-0.706	-1.790

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3392	2.4847	2.4847	3.5795	3.5795	1.0859	1.0859	2.5602	2.5602	3.1874	3.1874	4.4533	4.4533	3.5448	3.5448	4.0686	4.0686
C2	1.3392		1.5134	1.5134	2.5525	2.5525	2.1220	2.1220	2.1350	2.1350	2.1487	2.1487	3.4925	3.4925	2.7996	2.7996	2.8592	2.8592
C3	2.4847	1.5134		2.5934	1.5354	3.1629	2.7166	3.4885	1.0948	3.5017	1.0973	2.8707	2.1766	4.1750	2.1780	3.4774	2.1903	2.9086
C4	2.4847	1.5134	2.5934		3.1629	1.5354	3.4885	2.7166	3.5017	1.0948	2.8707	1.0973	4.1750	2.1766	3.4774	2.1780	2.9086	2.1903
C5	3.5795	2.5525	1.5354	3.1629		3.8401	3.8378	4.4900	2.1597	4.1197	2.1555	2.8637	1.0938	4.6430	1.0938	4.4876	1.0935	3.4126
C6	3.5795	2.5525	3.1629	1.5354	3.8401		4.4900	3.8378	4.1197	2.1597	2.8637	2.1555	4.6430	1.0938	4.4876	1.0938	3.4126	1.0935
H7	1.0859	2.1220	2.7166	3.4885	3.8378	4.4900		1.8467	2.3262	3.6455	3.4581	4.1206	4.5300	5.4356	3.7313	4.3740	4.5580	4.8342
H8	1.0859	2.1220	3.4885	2.7166	4.4900	3.8378	1.8467		3.6455	2.3262	4.1206	3.4581	5.4356	4.5300	4.3740	3.7313	4.8342	4.5580
H9	2.5602	2.1350	1.0948	3.5017	2.1597	4.1197	2.3262	3.6455		4.2672	1.7538	3.8536	2.4734	5.1703	2.5343	4.2470	3.0804	3.9029
H10	2.5602	2.1350	3.5017	1.0948	4.1197	2.1597	3.6455	2.3262	4.2672		3.8536	1.7538	5.1703	2.4734	4.2470	2.5343	3.9029	3.0804
H11	3.1874	2.1487	1.0973	2.8707	2.1555	2.8637	3.4581	4.1206	1.7538	3.8536		3.2603	2.4992	3.8950	3.0710	3.0566	2.5104	2.3486
H12	3.1874	2.1487	2.8707	1.0973	2.8637	2.1555	4.1206	3.4581	3.8536	1.7538	3.2603		3.8950	2.4992	3.0566	3.0710	2.3486	2.5104
H13	4.4533	3.4925	2.1766	4.1750	1.0938	4.6430	4.5300	5.4356	2.4734	5.1703	2.4992	3.8950		5.4558	1.7707	5.2323	1.7646	4.0230
H14	4.4533	3.4925	4.1750	2.1766	4.6430	1.0938	5.4356	4.5300	5.1703	2.4734	3.8950	2.4992	5.4558		5.2323	1.7707	4.0230	1.7646
H15	3.5448	2.7996	2.1780	3.4774	1.0938	4.4876	3.7313	4.3740	2.5343	4.2470	3.0710	3.0566	1.7707	5.2323		5.1526	1.7682	4.2573
H16	3.5448	2.7996	3.4774	2.1780	4.4876	1.0938	4.3740	3.7313	4.2470	2.5343	3.0566	3.0710	5.2323	1.7707	5.1526		4.2573	1.7682
H17	4.0686	2.8592	2.1903	2.9086	1.0935	3.4126	4.5580	4.8342	3.0804	3.9029	2.5104	2.3486	1.7646	4.0230	1.7682	4.2573		2.9195
H18	4.0686	2.8592	2.9086	2.1903	3.4126	1.0935	4.8342	4.5580	3.9029	3.0804	2.3486	2.5104	4.0230	1.7646	4.2573	1.7682	2.9195

picture of 3-methylenepentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.038	C1	C2	C4	121.038
C2	C1	H7	121.750	C2	C1	H8	121.750
C2	C3	C5	113.694	C2	C3	H9	108.823
C2	C3	H11	109.756	C2	C4	C6	113.694
C2	C4	H10	108.823	C2	C4	H12	109.756
C3	C2	C4	117.924	C3	C5	H13	110.639
C3	C5	H15	110.752	C3	C5	H17	111.756
C4	C6	H14	110.639	C4	C6	H16	110.752
C4	C6	H18	111.756	C5	C3	H9	109.253
C5	C3	H11	108.779	C6	C4	H10	109.253
C6	C4	H12	108.779	H7	C1	H8	116.501
H9	C3	H11	106.270	H10	C4	H12	106.270
H13	C5	H15	108.089	H13	C5	H17	107.568
H14	C6	H16	108.089	H14	C6	H18	107.568
H15	C5	H17	107.887	H16	C6	H18	107.887

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.427
2	C	0.194
3	C	-0.337
4	C	-0.337
5	C	-0.465
6	C	-0.465
7	H	0.146
8	H	0.146
9	H	0.153
10	H	0.153
11	H	0.154
12	H	0.154
13	H	0.154
14	H	0.154
15	H	0.158
16	H	0.158
17	H	0.153
18	H	0.153

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.279	0.533	0.000
y	0.533	9.426	0.000
z	0.000	0.000	11.047

<r²> (average value of r²) Å²

<r²>	203.662
(<r²>)^1/2	14.271

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

using model chemistry: B2PLYP/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 C6H12 (3-methylenepentane)

using model chemistry: B2PLYP/6-31G*

States and conformations

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