CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-235.785603
Energy at 298.15K	-235.797978
HF Energy	-235.785603
Nuclear repulsion energy	240.193473

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3032	16.63
2	A	3054	3012	35.27
3	A	3049	3006	18.34
4	A	3013	2971	10.60
5	A	2981	2939	29.64
6	A	2966	2925	2.26
7	A	1665	1641	20.94
8	A	1489	1468	0.23
9	A	1475	1454	4.02
10	A	1456	1436	5.44
11	A	1426	1406	0.55
12	A	1378	1359	0.46
13	A	1320	1302	3.80
14	A	1261	1243	0.54
15	A	1100	1085	1.93
16	A	1053	1038	0.08
17	A	984	970	0.00
18	A	799	788	3.35
19	A	745	735	0.09
20	A	701	691	0.19
21	A	453	446	0.73
22	A	264	260	0.05
23	A	236	232	0.00
24	A	47	47	0.01
25	B	3154	3110	26.01
26	B	3052	3009	71.35
27	B	3049	3006	47.58
28	B	3012	2970	18.68
29	B	2982	2940	49.36
30	B	2964	2923	37.63
31	B	1479	1458	0.63
32	B	1475	1455	11.29
33	B	1459	1438	6.93
34	B	1378	1359	3.54
35	B	1321	1303	1.77
36	B	1293	1275	0.85
37	B	1245	1227	1.18
38	B	1088	1072	2.13
39	B	1024	1009	2.21
40	B	1007	993	0.67
41	B	888	876	33.52
42	B	885	873	9.36
43	B	777	766	0.78
44	B	580	571	8.20
45	B	429	423	1.55
46	B	298	293	0.26
47	B	200	197	0.50
48	B	102	101	0.09

Unscaled Zero Point Vibrational Energy (zpe) 35564.7 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 35066.8 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 B97D3/cc-pVTZ

A	B	C
0.12757	0.09803	0.06545

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.029
C2	0.000	0.000	0.692
C3	0.000	1.293	-0.091
C4	0.000	-1.293	-0.091
C5	1.194	1.442	-1.047
C6	-1.194	-1.442	-1.047
H7	0.004	0.926	2.598
H8	-0.004	-0.926	2.598
H9	-0.013	2.133	0.612
H10	0.013	-2.133	0.612
H11	-0.928	1.365	-0.674
H12	0.928	-1.365	-0.674
H13	1.171	2.416	-1.546
H14	-1.171	-2.416	-1.546
H15	2.141	1.361	-0.502
H16	-2.141	-1.361	-0.502
H17	1.188	0.672	-1.823
H18	-1.188	-0.672	-1.823

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3375	2.4838	2.4838	3.6011	3.6011	1.0874	1.0874	2.5609	2.5609	3.1677	3.1677	4.4712	4.4712	3.5835	3.5835	4.0872	4.0872
C2	1.3375		1.5120	1.5120	2.5552	2.5552	2.1199	2.1199	2.1345	2.1345	2.1427	2.1427	3.4953	3.4953	2.8036	2.8036	2.8615	2.8615
C3	2.4838	1.5120		2.5869	1.5367	3.1344	2.7147	3.4875	1.0952	3.4978	1.0987	2.8755	2.1789	4.1533	2.1807	3.4350	2.1904	2.8762
C4	2.4838	1.5120	2.5869		3.1344	1.5367	3.4875	2.7147	3.4978	1.0952	2.8755	1.0987	4.1533	2.1789	3.4350	2.1807	2.8762	2.1904
C5	3.6011	2.5552	1.5367	3.1344		3.7454	3.8691	4.5095	2.1649	4.1145	2.1565	2.8443	1.0947	4.5533	1.0950	4.3909	1.0943	3.2782
C6	3.6011	2.5552	3.1344	1.5367	3.7454		4.5095	3.8691	4.1145	2.1649	2.8443	2.1565	4.5533	1.0947	4.3909	1.0950	3.2782	1.0943
H7	1.0874	2.1199	2.7147	3.4875	3.8691	4.5095		1.8530	2.3242	3.6478	3.4312	4.1007	4.5560	5.4527	3.7901	4.4098	4.5847	4.8506
H8	1.0874	2.1199	3.4875	2.7147	4.5095	3.8691	1.8530		3.6478	2.3242	4.1007	3.4312	5.4527	4.5560	4.4098	3.7901	4.8506	4.5847
H9	2.5609	2.1345	1.0952	3.4978	2.1649	4.1145	2.3242	3.6478		4.2660	1.7555	3.8440	2.4778	5.1665	2.5447	4.2398	3.0838	3.8957
H10	2.5609	2.1345	3.4978	1.0952	4.1145	2.1649	3.6478	2.3242	4.2660		3.8440	1.7555	5.1665	2.4778	4.2398	2.5447	3.8957	3.0838
H11	3.1677	2.1427	1.0987	2.8755	2.1565	2.8443	3.4312	4.1007	1.7555	3.8440		3.3014	2.5043	3.8880	3.0739	2.9886	2.5059	2.3526
H12	3.1677	2.1427	2.8755	1.0987	2.8443	2.1565	4.1007	3.4312	3.8440	1.7555	3.3014		3.8880	2.5043	2.9886	3.0739	2.3526	2.5059
H13	4.4712	3.4953	2.1789	4.1533	1.0947	4.5533	4.5560	5.4527	2.4778	5.1665	2.5043	3.8880		5.3700	1.7732	5.1310	1.7668	3.8955
H14	4.4712	3.4953	4.1533	2.1789	4.5533	1.0947	5.4527	4.5560	5.1665	2.4778	3.8880	2.5043	5.3700		5.1310	1.7732	3.8955	1.7668
H15	3.5835	2.8036	2.1807	3.4350	1.0950	4.3909	3.7901	4.4098	2.5447	4.2398	3.0739	2.9886	1.7732	5.1310		5.0737	1.7694	4.1181
H16	3.5835	2.8036	3.4350	2.1807	4.3909	1.0950	4.4098	3.7901	4.2398	2.5447	2.9886	3.0739	5.1310	1.7732	5.0737		4.1181	1.7694
H17	4.0872	2.8615	2.1904	2.8762	1.0943	3.2782	4.5847	4.8506	3.0838	3.8957	2.5059	2.3526	1.7668	3.8955	1.7694	4.1181		2.7291
H18	4.0872	2.8615	2.8762	2.1904	3.2782	1.0943	4.8506	4.5847	3.8957	3.0838	2.3526	2.5059	3.8955	1.7668	4.1181	1.7694	2.7291

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	120.096	C1	C2	C4	120.096
C2	C1	H7	120.758	C2	C1	H8	120.758
C2	C3	C5	112.916	C2	C3	H9	107.854
C2	C3	H11	109.030	C2	C4	C6	112.916
C2	C4	H10	107.854	C2	C4	H12	109.030
C3	C2	C4	119.808	C3	C5	H13	110.853
C3	C5	H15	110.313	C3	C5	H17	111.647
C4	C6	H14	110.853	C4	C6	H16	110.313
C4	C6	H18	111.647	C5	C3	H9	106.149
C5	C3	H11	108.692	C6	C4	H10	106.149
C6	C4	H12	108.692	H7	C1	H8	118.483
H9	C3	H11	112.235	H10	C4	H12	112.235
H13	C5	H15	108.531	H13	C5	H17	107.997
H14	C6	H16	108.531	H14	C6	H18	107.997
H15	C5	H17	107.370	H16	C6	H18	107.370

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.282
2	C	0.070
3	C	-0.110
4	C	-0.110
5	C	-0.262
6	C	-0.262
7	H	0.089
8	H	0.089
9	H	0.067
10	H	0.067
11	H	0.072
12	H	0.072
13	H	0.083
14	H	0.083
15	H	0.083
16	H	0.083
17	H	0.083
18	H	0.083

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	-0.563	0.563
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.789	0.011	0.000
y	0.011	-38.833	0.000
z	0.000	0.000	-40.545

Traceless
	x	y	z
x	-2.100	0.011	0.000
y	0.011	2.334	0.000
z	0.000	0.000	-0.234

Polar
3z²-r²	-0.468
x²-y²	-2.956
xy	0.011
xz	0.000
yz	0.000

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

	x	y	z
x	9.276	0.691	0.000
y	0.691	11.181	0.000
z	0.000	0.000	12.949

<r²> (average value of r²) Å²

<r²>	202.586
(<r²>)^1/2	14.233

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

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

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