CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-235.951488
Energy at 298.15K	-235.963785
HF Energy	-235.951488
Nuclear repulsion energy	239.602791

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	3020	13.85
2	A	3098	2999	54.89
3	A	3090	2992	4.87
4	A	3054	2958	10.73
5	A	3026	2930	25.26
6	A	3011	2916	2.99
7	A	1700	1646	20.07
8	A	1520	1472	0.39
9	A	1510	1462	4.44
10	A	1494	1446	5.70
11	A	1456	1410	0.77
12	A	1410	1365	0.05
13	A	1342	1300	3.07
14	A	1283	1243	0.14
15	A	1122	1086	1.36
16	A	1070	1036	0.84
17	A	996	964	0.02
18	A	804	778	3.14
19	A	756	732	0.03
20	A	721	698	0.09
21	A	428	414	0.45
22	A	260	252	0.07
23	A	205	199	0.00
24	A	36	35	0.01
25	B	3198	3096	23.41
26	B	3095	2997	28.49
27	B	3091	2993	80.20
28	B	3054	2957	15.78
29	B	3026	2930	47.80
30	B	3010	2914	37.64
31	B	1515	1467	11.21
32	B	1509	1461	0.87
33	B	1491	1444	4.87
34	B	1412	1368	3.24
35	B	1350	1307	1.05
36	B	1314	1272	2.46
37	B	1264	1224	1.39
38	B	1104	1069	3.47
39	B	1036	1003	0.84
40	B	1020	988	0.92
41	B	927	898	38.81
42	B	896	867	4.60
43	B	781	756	0.79
44	B	605	586	8.81
45	B	415	402	1.99
46	B	255	247	0.21
47	B	198	191	0.44
48	B	107	104	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36091.2 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 34947.1 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 TPSSh/cc-pVTZ

A	B	C
0.13785	0.08959	0.06438

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.976
C2	0.000	0.000	0.643
C3	0.000	1.280	-0.101
C4	0.000	-1.280	-0.101
C5	1.192	1.425	-1.001
C6	-1.192	-1.425	-1.001
H7	-0.022	0.931	2.530
H8	0.022	-0.931	2.530
H9	0.064	2.089	0.626
H10	-0.064	-2.089	0.626
H11	-0.905	1.341	-0.706
H12	0.905	-1.341	-0.706
H13	1.202	2.405	-1.478
H14	-1.202	-2.405	-1.478
H15	2.114	1.309	-0.431
H16	-2.114	-1.309	-0.431
H17	1.197	0.669	-1.787
H18	-1.197	-0.669	-1.787

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3324	2.4390	2.4390	3.5092	3.5092	1.0835	1.0835	2.4875	2.4875	3.1317	3.1317	4.3770	4.3770	3.4606	3.4606	4.0043	4.0043
C2	1.3324		1.4803	1.4803	2.4813	2.4813	2.1040	2.1040	2.0897	2.0897	2.1065	2.1065	3.4249	3.4249	2.7088	2.7088	2.7901	2.7901
C3	2.4390	1.4803		2.5597	1.5012	3.0904	2.6538	3.4362	1.0892	3.4466	1.0907	2.8380	2.1469	4.1136	2.1400	3.3588	2.1564	2.8412
C4	2.4390	1.4803	2.5597		3.0904	1.5012	3.4362	2.6538	3.4466	1.0892	2.8380	1.0907	4.1136	2.1469	3.3588	2.1400	2.8412	2.1564
C5	3.5092	2.4813	1.5012	3.0904		3.7164	3.7668	4.4034	2.0885	4.0710	2.1199	2.7967	1.0898	4.5424	1.0902	4.3283	1.0908	3.2727
C6	3.5092	2.4813	3.0904	1.5012	3.7164		4.4034	3.7668	4.0710	2.0885	2.7967	2.1199	4.5424	1.0898	4.3283	1.0902	3.2727	1.0908
H7	1.0835	2.1040	2.6538	3.4362	3.7668	4.4034		1.8618	2.2301	3.5698	3.3792	4.0608	4.4428	5.3466	3.6709	4.2618	4.4932	4.7510
H8	1.0835	2.1040	3.4362	2.6538	4.4034	3.7668	1.8618		3.5698	2.2301	4.0608	3.3792	5.3466	4.4428	4.2618	3.6709	4.7510	4.4932
H9	2.4875	2.0897	1.0892	3.4466	2.0885	4.0710	2.2301	3.5698		4.1793	1.8088	3.7741	2.4133	5.1209	2.4353	4.1719	3.0205	3.8746
H10	2.4875	2.0897	3.4466	1.0892	4.0710	2.0885	3.5698	2.2301	4.1793		3.7741	1.8088	5.1209	2.4133	4.1719	2.4353	3.8746	3.0205
H11	3.1317	2.1065	1.0907	2.8380	2.1199	2.7967	3.3792	4.0608	1.8088	3.7741		3.2358	2.4840	3.8363	3.0321	2.9256	2.4579	2.3002
H12	3.1317	2.1065	2.8380	1.0907	2.7967	2.1199	4.0608	3.3792	3.7741	1.8088	3.2358		3.8363	2.4840	2.9256	3.0321	2.3002	2.4579
H13	4.3770	3.4249	2.1469	4.1136	1.0898	4.5424	4.4428	5.3466	2.4133	5.1209	2.4840	3.8363		5.3777	1.7690	5.0882	1.7638	3.9115
H14	4.3770	3.4249	4.1136	2.1469	4.5424	1.0898	5.3466	4.4428	5.1209	2.4133	3.8363	2.4840	5.3777		5.0882	1.7690	3.9115	1.7638
H15	3.4606	2.7088	2.1400	3.3588	1.0902	4.3283	3.6709	4.2618	2.4353	4.1719	3.0321	2.9256	1.7690	5.0882		4.9733	1.7573	4.0883
H16	3.4606	2.7088	3.3588	2.1400	4.3283	1.0902	4.2618	3.6709	4.1719	2.4353	2.9256	3.0321	5.0882	1.7690	4.9733		4.0883	1.7573
H17	4.0043	2.7901	2.1564	2.8412	1.0908	3.2727	4.4932	4.7510	3.0205	3.8746	2.4579	2.3002	1.7638	3.9115	1.7573	4.0883		2.7426
H18	4.0043	2.7901	2.8412	2.1564	3.2727	1.0908	4.7510	4.4932	3.8746	3.0205	2.3002	2.4579	3.9115	1.7638	4.0883	1.7573	2.7426

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	120.164	C1	C2	C4	120.164
C2	C1	H7	120.777	C2	C1	H8	120.777
C2	C3	C5	112.660	C2	C3	H9	107.868
C2	C3	H11	109.097	C2	C4	C6	112.660
C2	C4	H10	107.868	C2	C4	H12	109.097
C3	C2	C4	119.673	C3	C5	H13	110.914
C3	C5	H15	110.342	C3	C5	H17	111.621
C4	C6	H14	110.914	C4	C6	H16	110.342
C4	C6	H18	111.621	C5	C3	H9	106.376
C5	C3	H11	108.717	C6	C4	H10	106.376
C6	C4	H12	108.717	H7	C1	H8	118.445
H9	C3	H11	112.153	H10	C4	H12	112.153
H13	C5	H15	108.483	H13	C5	H17	107.977
H14	C6	H16	108.483	H14	C6	H18	107.977
H15	C5	H17	107.368	H16	C6	H18	107.368

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.231
2	C	0.008
3	C	-0.079
4	C	-0.079
5	C	-0.223
6	C	-0.223
7	H	0.078
8	H	0.078
9	H	0.057
10	H	0.057
11	H	0.059
12	H	0.059
13	H	0.073
14	H	0.073
15	H	0.075
16	H	0.075
17	H	0.071
18	H	0.071

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.524	0.524
CHELPG
AIM
ESP

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	9.262	0.784	0.000
y	0.784	11.024	0.000
z	0.000	0.000	12.520

<r²> (average value of r²) Å²

<r²>	205.763
(<r²>)^1/2	14.344

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

using model chemistry: TPSSh/cc-pVTZ

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: TPSSh/cc-pVTZ

States and conformations

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