CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-235.838014
Energy at 298.15K	-235.850763
HF Energy	-235.838014
Nuclear repulsion energy	241.204304

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3007	12.05
2	A	3131	2995	0.10
3	A	3127	2991	49.69
4	A	3095	2960	6.99
5	A	3051	2918	28.49
6	A	3045	2913	0.02
7	A	1742	1666	21.66
8	A	1521	1455	0.08
9	A	1513	1448	6.45
10	A	1492	1427	6.38
11	A	1460	1397	2.70
12	A	1424	1362	2.95
13	A	1357	1298	2.19
14	A	1296	1240	0.61
15	A	1130	1081	2.01
16	A	1085	1038	0.17
17	A	1022	978	0.00
18	A	828	792	3.54
19	A	772	738	0.11
20	A	726	694	0.27
21	A	473	453	0.87
22	A	265	253	0.01
23	A	254	243	0.01
24	A	131	126	0.01
25	B	3229	3089	20.04
26	B	3131	2994	68.15
27	B	3124	2988	48.77
28	B	3095	2960	13.34
29	B	3051	2918	49.01
30	B	3044	2912	26.68
31	B	1513	1447	1.42
32	B	1507	1441	14.75
33	B	1495	1430	12.31
34	B	1421	1359	8.01
35	B	1375	1315	0.08
36	B	1328	1270	0.64
37	B	1282	1226	0.67
38	B	1122	1073	2.51
39	B	1061	1015	1.34
40	B	1034	989	2.83
41	B	938	897	44.99
42	B	917	877	5.23
43	B	805	770	0.93
44	B	592	566	9.50
45	B	437	418	1.60
46	B	302	289	0.15
47	B	218	208	0.67
48	B	119	114	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36610.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 35017.7 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 wB97X-D/6-311G**

A	B	C
0.12536	0.10203	0.06631

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.973
C2	0.000	0.000	0.642
C3	0.000	1.282	-0.100
C4	0.000	-1.282	-0.100
C5	1.189	1.434	-1.001
C6	-1.189	-1.434	-1.001
H7	-0.021	0.931	2.527
H8	0.021	-0.931	2.527
H9	0.066	2.089	0.629
H10	-0.066	-2.089	0.629
H11	-0.906	1.345	-0.703
H12	0.906	-1.345	-0.703
H13	1.196	2.416	-1.472
H14	-1.196	-2.416	-1.472
H15	2.113	1.316	-0.432
H16	-2.113	-1.316	-0.432
H17	1.195	0.682	-1.792
H18	-1.195	-0.682	-1.792

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3304	2.4369	2.4369	3.5091	3.5091	1.0838	1.0838	2.4844	2.4844	3.1284	3.1284	4.3745	4.3745	3.4612	3.4612	4.0081	4.0081
C2	1.3304		1.4813	1.4813	2.4841	2.4841	2.1020	2.1020	2.0898	2.0898	2.1068	2.1068	3.4264	3.4264	2.7111	2.7111	2.7962	2.7962
C3	2.4369	1.4813		2.5641	1.5001	3.0988	2.6497	3.4347	1.0892	3.4493	1.0905	2.8434	2.1450	4.1223	2.1391	3.3649	2.1568	2.8547
C4	2.4369	1.4813	2.5641		3.0988	1.5001	3.4347	2.6497	3.4493	1.0892	2.8434	1.0905	4.1223	2.1450	3.3649	2.1391	2.8547	2.1568
C5	3.5091	2.4841	1.5001	3.0988		3.7258	3.7633	4.4048	2.0854	4.0793	2.1189	2.8086	1.0898	4.5537	1.0907	4.3344	1.0910	3.2846
C6	3.5091	2.4841	3.0988	1.5001	3.7258		4.4048	3.7633	4.0793	2.0854	2.8086	2.1189	4.5537	1.0898	4.3344	1.0907	3.2846	1.0910
H7	1.0838	2.1020	2.6497	3.4347	3.7633	4.4048		1.8632	2.2243	3.5669	3.3738	4.0582	4.4359	5.3458	3.6686	4.2638	4.4934	4.7571
H8	1.0838	2.1020	3.4347	2.6497	4.4048	3.7633	1.8632		3.5669	2.2243	4.0582	3.3738	5.3458	4.4359	4.2638	3.6686	4.7571	4.4934
H9	2.4844	2.0898	1.0892	3.4493	2.0854	4.0793	2.2243	3.5669		4.1795	1.8091	3.7773	2.4084	5.1288	2.4320	4.1789	3.0191	3.8896
H10	2.4844	2.0898	3.4493	1.0892	4.0793	2.0854	3.5669	2.2243	4.1795		3.7773	1.8091	5.1288	2.4084	4.1789	2.4320	3.8896	3.0191
H11	3.1284	2.1068	1.0905	2.8434	2.1189	2.8086	3.3738	4.0582	1.8091	3.7773		3.2433	2.4823	3.8499	3.0314	2.9335	2.4581	2.3189
H12	3.1284	2.1068	2.8434	1.0905	2.8086	2.1189	4.0582	3.3738	3.7773	1.8091	3.2433		3.8499	2.4823	2.9335	3.0314	2.3189	2.4581
H13	4.3745	3.4264	2.1450	4.1223	1.0898	4.5537	4.4359	5.3458	2.4084	5.1288	2.4823	3.8499		5.3925	1.7699	5.0949	1.7636	3.9270
H14	4.3745	3.4264	4.1223	2.1450	4.5537	1.0898	5.3458	4.4359	5.1288	2.4084	3.8499	2.4823	5.3925		5.0949	1.7699	3.9270	1.7636
H15	3.4612	2.7111	2.1391	3.3649	1.0907	4.3344	3.6686	4.2638	2.4320	4.1789	3.0314	2.9335	1.7699	5.0949		4.9778	1.7581	4.0964
H16	3.4612	2.7111	3.3649	2.1391	4.3344	1.0907	4.2638	3.6686	4.1789	2.4320	2.9335	3.0314	5.0949	1.7699	4.9778		4.0964	1.7581
H17	4.0081	2.7962	2.1568	2.8547	1.0910	3.2846	4.4934	4.7571	3.0191	3.8896	2.4581	2.3189	1.7636	3.9270	1.7581	4.0964		2.7522
H18	4.0081	2.7962	2.8547	2.1568	3.2846	1.0910	4.7571	4.4934	3.8896	3.0191	2.3189	2.4581	3.9270	1.7636	4.0964	1.7581	2.7522

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	120.060	C1	C2	C4	120.060
C2	C1	H7	120.736	C2	C1	H8	120.736
C2	C3	C5	112.859	C2	C3	H9	107.805
C2	C3	H11	109.065	C2	C4	C6	112.859
C2	C4	H10	107.805	C2	C4	H12	109.065
C3	C2	C4	119.879	C3	C5	H13	110.836
C3	C5	H15	110.311	C3	C5	H17	111.718
C4	C6	H14	110.836	C4	C6	H16	110.311
C4	C6	H18	111.718	C5	C3	H9	106.216
C5	C3	H11	108.728	C6	C4	H10	106.216
C6	C4	H12	108.728	H7	C1	H8	118.527
H9	C3	H11	112.199	H10	C4	H12	112.199
H13	C5	H15	108.525	H13	C5	H17	107.936
H14	C6	H16	108.525	H14	C6	H18	107.936
H15	C5	H17	107.383	H16	C6	H18	107.383

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.208
2	C	-0.095
3	C	-0.242
4	C	-0.242
5	C	-0.322
6	C	-0.322
7	H	0.104
8	H	0.104
9	H	0.121
10	H	0.121
11	H	0.132
12	H	0.132
13	H	0.121
14	H	0.121
15	H	0.122
16	H	0.122
17	H	0.114
18	H	0.114

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	-0.532	0.532
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.664	0.095	0.000
y	0.095	-38.380	0.000
z	0.000	0.000	-40.080

Traceless
	x	y	z
x	-2.433	0.095	0.000
y	0.095	2.492	0.000
z	0.000	0.000	-0.058

Polar
3z²-r²	-0.116
x²-y²	-3.283
xy	0.095
xz	0.000
yz	0.000

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

	x	y	z
x	8.321	0.543	0.000
y	0.543	10.162	0.000
z	0.000	0.000	12.129

<r²> (average value of r²) Å²

<r²>	199.938
(<r²>)^1/2	14.140

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

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

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