CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-234.267342
Energy at 298.15K	-234.280191
HF Energy	-234.267342
Nuclear repulsion energy	240.786759

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	2970	13.52
2	A	3233	2930	65.05
3	A	3219	2917	20.64
4	A	3199	2899	2.35
5	A	3167	2871	22.56
6	A	3158	2862	7.85
7	A	1839	1667	30.44
8	A	1634	1481	0.21
9	A	1617	1465	3.96
10	A	1607	1456	7.42
11	A	1576	1428	0.95
12	A	1533	1389	0.54
13	A	1467	1329	7.02
14	A	1390	1260	0.20
15	A	1216	1102	1.61
16	A	1160	1051	0.23
17	A	1063	964	0.01
18	A	868	787	2.01
19	A	816	740	0.02
20	A	764	693	0.06
21	A	480	435	0.60
22	A	284	257	0.14
23	A	243	220	0.01
24	A	49	45	0.01
25	B	3351	3037	24.31
26	B	3226	2924	80.17
27	B	3220	2918	79.28
28	B	3201	2901	12.38
29	B	3164	2868	75.71
30	B	3161	2865	11.61
31	B	1623	1472	14.14
32	B	1618	1467	0.65
33	B	1607	1457	3.21
34	B	1533	1390	4.51
35	B	1485	1346	1.49
36	B	1427	1293	1.47
37	B	1369	1241	1.83
38	B	1206	1093	3.01
39	B	1124	1019	1.10
40	B	1098	995	0.47
41	B	1049	951	51.52
42	B	963	873	2.83
43	B	848	768	1.27
44	B	648	588	9.84
45	B	466	423	1.94
46	B	304	276	0.32
47	B	221	200	0.53
48	B	113	103	0.06

Unscaled Zero Point Vibrational Energy (zpe) 38440.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34842.1 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 HF/Def2TZVPP

A	B	C
0.13382	0.09363	0.06502

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.960
C2	0.000	0.000	0.638
C3	0.000	1.287	-0.098
C4	0.000	-1.287	-0.098
C5	1.186	1.460	-0.996
C6	-1.186	-1.460	-0.996
H7	-0.020	0.925	2.511
H8	0.020	-0.925	2.511
H9	0.063	2.083	0.633
H10	-0.063	-2.083	0.633
H11	-0.901	1.351	-0.696
H12	0.901	-1.351	-0.696
H13	1.181	2.445	-1.451
H14	-1.181	-2.445	-1.451
H15	2.106	1.347	-0.433
H16	-2.106	-1.347	-0.433
H17	1.201	0.726	-1.793
H18	-1.201	-0.726	-1.793

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3223	2.4267	2.4267	3.5041	3.5041	1.0767	1.0767	2.4700	2.4700	3.1130	3.1130	4.3594	4.3594	3.4607	3.4607	4.0066	4.0066
C2	1.3223		1.4819	1.4819	2.4917	2.4917	2.0895	2.0895	2.0836	2.0836	2.1012	2.1012	3.4253	3.4253	2.7194	2.7194	2.8065	2.8065
C3	2.4267	1.4819		2.5734	1.4981	3.1243	2.6340	3.4200	1.0825	3.4483	1.0832	2.8508	2.1370	4.1412	2.1335	3.3885	2.1521	2.8924
C4	2.4267	1.4819	2.5734		3.1243	1.4981	3.4200	2.6340	3.4483	1.0825	2.8508	1.0832	4.1412	2.1370	3.3885	2.1335	2.8924	2.1521
C5	3.5041	2.4917	1.4981	3.1243		3.7626	3.7478	4.3988	2.0746	4.0950	2.1108	2.8418	1.0842	4.5890	1.0847	4.3627	1.0840	3.3332
C6	3.5041	2.4917	3.1243	1.4981	3.7626		4.3988	3.7478	4.0950	2.0746	2.8418	2.1108	4.5890	1.0842	4.3627	1.0847	3.3332	1.0840
H7	1.0767	2.0895	2.6340	3.4200	3.7478	4.3988		1.8496	2.2079	3.5456	3.3532	4.0391	4.4106	5.3290	3.6566	4.2636	4.4787	4.7586
H8	1.0767	2.0895	3.4200	2.6340	4.3988	3.7478	1.8496		3.5456	2.2079	4.0391	3.3532	5.3290	4.4106	4.2636	3.6566	4.7586	4.4787
H9	2.4700	2.0836	1.0825	3.4483	2.0746	4.0950	2.2079	3.5456		4.1671	1.7975	3.7761	2.3927	5.1369	2.4195	4.1954	3.0040	3.9206
H10	2.4700	2.0836	3.4483	1.0825	4.0950	2.0746	3.5456	2.2079	4.1671		3.7761	1.7975	5.1369	2.3927	4.1954	2.4195	3.9206	3.0040
H11	3.1130	2.1012	1.0832	2.8508	2.1108	2.8418	3.3532	4.0391	1.7975	3.7761		3.2473	2.4695	3.8802	3.0181	2.9663	2.4516	2.3677
H12	3.1130	2.1012	2.8508	1.0832	2.8418	2.1108	4.0391	3.3532	3.7761	1.7975	3.2473		3.8802	2.4695	2.9663	3.0181	2.3677	2.4516
H13	4.3594	3.4253	2.1370	4.1412	1.0842	4.5890	4.4106	5.3290	2.3927	5.1369	2.4695	3.8802		5.4299	1.7599	5.1198	1.7529	3.9800
H14	4.3594	3.4253	4.1412	2.1370	4.5890	1.0842	5.3290	4.4106	5.1369	2.3927	3.8802	2.4695	5.4299		5.1198	1.7599	3.9800	1.7529
H15	3.4607	2.7194	2.1335	3.3885	1.0847	4.3627	3.6566	4.2636	2.4195	4.1954	3.0181	2.9663	1.7599	5.1198		4.9994	1.7475	4.1326
H16	3.4607	2.7194	3.3885	2.1335	4.3627	1.0847	4.2636	3.6566	4.1954	2.4195	2.9663	3.0181	5.1198	1.7599	4.9994		4.1326	1.7475
H17	4.0066	2.8065	2.1521	2.8924	1.0840	3.3332	4.4787	4.7586	3.0040	3.9206	2.4516	2.3677	1.7529	3.9800	1.7475	4.1326		2.8061
H18	4.0066	2.8065	2.8924	2.1521	3.3332	1.0840	4.7586	4.4787	3.9206	3.0040	2.3677	2.4516	3.9800	1.7529	4.1326	1.7475	2.8061

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	119.741	C1	C2	C4	119.741
C2	C1	H7	120.806	C2	C1	H8	120.806
C2	C3	C5	113.472	C2	C3	H9	107.664
C2	C3	H11	109.004	C2	C4	C6	113.472
C2	C4	H10	107.664	C2	C4	H12	109.004
C3	C2	C4	120.518	C3	C5	H13	110.683
C3	C5	H15	110.365	C3	C5	H17	111.915
C4	C6	H14	110.683	C4	C6	H16	110.365
C4	C6	H18	111.915	C5	C3	H9	105.889
C5	C3	H11	108.650	C6	C4	H10	105.889
C6	C4	H12	108.650	H7	C1	H8	118.388
H9	C3	H11	112.199	H10	C4	H12	112.199
H13	C5	H15	108.477	H13	C5	H17	107.892
H14	C6	H16	108.477	H14	C6	H18	107.892
H15	C5	H17	107.372	H16	C6	H18	107.372

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.155
2	C	-0.032
3	C	-0.038
4	C	-0.038
5	C	-0.189
6	C	-0.189
7	H	0.053
8	H	0.053
9	H	0.055
10	H	0.055
11	H	0.043
12	H	0.043
13	H	0.062
14	H	0.062
15	H	0.060
16	H	0.060
17	H	0.048
18	H	0.048

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	-0.557	0.557
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.284	-0.012	0.000
y	-0.012	-38.835	0.000
z	0.000	0.000	-40.454

Traceless
	x	y	z
x	-2.639	-0.012	0.000
y	-0.012	2.534	0.000
z	0.000	0.000	0.106

Polar
3z²-r²	0.212
x²-y²	-3.449
xy	-0.012
xz	0.000
yz	0.000

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

	x	y	z
x	8.938	0.593	0.000
y	0.593	10.211	0.000
z	0.000	0.000	12.219

<r²> (average value of r²) Å²

<r²>	203.685
(<r²>)^1/2	14.272

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

using model chemistry: HF/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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All results from a given calculation for C6H12 (3-methylenepentane)

using model chemistry: HF/Def2TZVPP

States and conformations

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