CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-235.717792
Energy at 298.15K	-235.730395
HF Energy	-235.717792
Nuclear repulsion energy	241.372525

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3011	6.07
2	A	3162	2995	28.31
3	A	3158	2991	3.36
4	A	3118	2953	10.55
5	A	3081	2918	22.59
6	A	3067	2904	1.13
7	A	1764	1671	12.66
8	A	1543	1461	0.12
9	A	1537	1455	5.03
10	A	1509	1429	4.03
11	A	1479	1400	1.88
12	A	1440	1364	1.67
13	A	1366	1294	3.95
14	A	1300	1231	0.94
15	A	1133	1073	2.31
16	A	1091	1033	0.21
17	A	1026	972	0.01
18	A	817	774	3.18
19	A	778	737	0.05
20	A	736	697	0.20
21	A	464	439	0.85
22	A	256	243	0.02
23	A	243	230	0.00
24	A	133	126	0.01
25	A	3261	3088	16.19
26	A	3160	2992	24.07
27	A	3157	2990	63.93
28	A	3117	2952	14.86
29	A	3081	2918	27.73
30	A	3066	2903	32.09
31	A	1534	1453	1.56
32	A	1530	1449	7.94
33	A	1512	1432	9.76
34	A	1436	1360	5.24
35	A	1389	1316	0.25
36	A	1333	1262	1.31
37	A	1289	1221	1.06
38	A	1125	1065	1.83
39	A	1071	1014	0.74
40	A	1036	981	2.42
41	A	955	904	42.52
42	A	922	873	4.68
43	A	791	749	0.85
44	A	580	549	6.64
45	A	431	408	1.68
46	A	298	283	0.08
47	A	201	191	0.43
48	A	107	101	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36879.7 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 34925.1 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 M06-2X/6-31G*

A	B	C
0.12444	0.10339	0.06670

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.049
C2	0.000	0.000	0.716
C3	0.000	1.290	-0.072
C4	0.000	-1.290	-0.072
C5	1.149	1.381	-1.080
C6	-1.149	-1.381	-1.080
H7	0.008	0.926	2.618
H8	-0.008	-0.926	2.618
H9	0.051	2.133	0.625
H10	-0.051	-2.133	0.625
H11	-0.953	1.389	-0.609
H12	0.953	-1.389	-0.609
H13	1.152	2.353	-1.581
H14	-1.152	-2.353	-1.581
H15	2.115	1.251	-0.581
H16	-2.115	-1.251	-0.581
H17	1.066	0.610	-1.853
H18	-1.066	-0.610	-1.853

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3328	2.4821	2.4821	3.6082	3.6082	1.0867	1.0867	2.5650	2.5650	3.1468	3.1468	4.4765	4.4765	3.5989	3.5989	4.0908	4.0908
C2	1.3328		1.5114	1.5114	2.5406	2.5406	2.1155	2.1155	2.1355	2.1355	2.1433	2.1433	3.4842	3.4842	2.7782	2.7782	2.8477	2.8477
C3	2.4821	1.5114		2.5796	1.5319	3.0773	2.7147	3.4849	1.0951	3.4934	1.0986	2.8937	2.1759	4.1079	2.1754	3.3446	2.1844	2.8140
C4	2.4821	1.5114	2.5796		3.0773	1.5319	3.4849	2.7147	3.4934	1.0951	2.8937	1.0986	4.1079	2.1759	3.3446	2.1754	2.8140	2.1844
C5	3.6082	2.5406	1.5319	3.0773		3.5931	3.8976	4.5098	2.1634	4.0862	2.1547	2.8164	1.0936	4.4145	1.0944	4.2225	1.0949	3.0768
C6	3.6082	2.5406	3.0773	1.5319	3.5931		4.5098	3.8976	4.0862	2.1634	2.8164	2.1547	4.4145	1.0936	4.2225	1.0944	3.0768	1.0949
H7	1.0867	2.1155	2.7147	3.4849	3.8976	4.5098		1.8511	2.3309	3.6512	3.3992	4.0826	4.5805	5.4523	3.8445	4.4132	4.6060	4.8483
H8	1.0867	2.1155	3.4849	2.7147	4.5098	3.8976	1.8511		3.6512	2.3309	4.0826	3.3992	5.4523	4.5805	4.4132	3.8445	4.8483	4.6060
H9	2.5650	2.1355	1.0951	3.4934	2.1634	4.0862	2.3309	3.6512		4.2672	1.7566	3.8394	2.4751	5.1419	2.5474	4.1949	3.0808	3.8619
H10	2.5650	2.1355	3.4934	1.0951	4.0862	2.1634	3.6512	2.3309	4.2672		3.8394	1.7566	5.1419	2.4751	4.1949	2.5474	3.8619	3.0808
H11	3.1468	2.1433	1.0986	2.8937	2.1547	2.8164	3.3992	4.0826	1.7566	3.8394		3.3692	2.5109	3.8713	3.0709	2.8844	2.4960	2.3573
H12	3.1468	2.1433	2.8937	1.0986	2.8164	2.1547	4.0826	3.3992	3.8394	1.7566	3.3692		3.8713	2.5109	2.8844	3.0709	2.3573	2.4960
H13	4.4765	3.4842	2.1759	4.1079	1.0936	4.4145	4.5805	5.4523	2.4751	5.1419	2.5109	3.8713		5.2397	1.7725	4.9658	1.7664	3.7108
H14	4.4765	3.4842	4.1079	2.1759	4.4145	1.0936	5.4523	4.5805	5.1419	2.4751	3.8713	2.5109	5.2397		4.9658	1.7725	3.7108	1.7664
H15	3.5989	2.7782	2.1754	3.3446	1.0944	4.2225	3.8445	4.4132	2.5474	4.1949	3.0709	2.8844	1.7725	4.9658		4.9139	1.7695	3.8982
H16	3.5989	2.7782	3.3446	2.1754	4.2225	1.0944	4.4132	3.8445	4.1949	2.5474	2.8844	3.0709	4.9658	1.7725	4.9139		3.8982	1.7695
H17	4.0908	2.8477	2.1844	2.8140	1.0949	3.0768	4.6060	4.8483	3.0808	3.8619	2.4960	2.3573	1.7664	3.7108	1.7695	3.8982		2.4555
H18	4.0908	2.8477	2.8140	2.1844	3.0768	1.0949	4.8483	4.6060	3.8619	3.0808	2.3573	2.4960	3.7108	1.7664	3.8982	1.7695	2.4555

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	121.417	C1	C2	C4	121.417
C2	C1	H7	121.605	C2	C1	H8	121.605
C2	C3	C5	113.191	C2	C3	H9	108.986
C2	C3	H11	109.392	C2	C4	C6	113.191
C2	C4	H10	108.986	C2	C4	H12	109.392
C3	C2	C4	117.166	C3	C5	H13	110.839
C3	C5	H15	110.748	C3	C5	H17	111.441
C4	C6	H14	110.839	C4	C6	H16	110.748
C4	C6	H18	111.441	C5	C3	H9	109.759
C5	C3	H11	108.882	C6	C4	H10	109.759
C6	C4	H12	108.882	H7	C1	H8	116.789
H9	C3	H11	106.405	H10	C4	H12	106.405
H13	C5	H15	108.201	H13	C5	H17	107.627
H14	C6	H16	108.201	H14	C6	H18	107.627
H15	C5	H17	107.844	H16	C6	H18	107.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.434
2	C	0.200
3	C	-0.356
4	C	-0.356
5	C	-0.485
6	C	-0.485
7	H	0.149
8	H	0.149
9	H	0.159
10	H	0.159
11	H	0.163
12	H	0.163
13	H	0.164
14	H	0.164
15	H	0.166
16	H	0.166
17	H	0.158
18	H	0.158

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	-0.472	0.472
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.216	0.124	0.000
y	0.124	-38.289	0.000
z	0.000	0.000	-39.765

Traceless
	x	y	z
x	-2.190	0.124	0.000
y	0.124	2.201	0.000
z	0.000	0.000	-0.012

Polar
3z²-r²	-0.024
x²-y²	-2.927
xy	0.124
xz	0.000
yz	0.000

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

	x	y	z
x	7.330	0.503	0.000
y	0.503	9.455	0.000
z	0.000	0.000	11.206

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/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: M06-2X/6-31G*

States and conformations

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