CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-235.948528
Energy at 298.15K	-235.960890
HF Energy	-235.948528
Nuclear repulsion energy	239.621933

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3012	11.27
2	A	3100	2985	46.33
3	A	3093	2978	9.40
4	A	3060	2945	7.83
5	A	3033	2919	22.23
6	A	3020	2907	2.48
7	A	1703	1639	23.40
8	A	1514	1457	0.30
9	A	1502	1445	4.47
10	A	1490	1434	7.29
11	A	1457	1403	0.60
12	A	1411	1358	0.31
13	A	1350	1300	2.63
14	A	1286	1238	0.21
15	A	1125	1083	1.29
16	A	1074	1033	0.80
17	A	1000	963	0.01
18	A	814	784	3.30
19	A	759	731	0.04
20	A	720	693	0.12
21	A	442	425	0.51
22	A	271	261	0.09
23	A	213	205	0.00
24	A	30	29	0.01
25	B	3207	3087	19.22
26	B	3097	2981	39.63
27	B	3094	2978	56.11
28	B	3060	2946	14.98
29	B	3033	2920	49.30
30	B	3018	2905	28.57
31	B	1508	1452	15.68
32	B	1501	1445	0.74
33	B	1487	1432	4.46
34	B	1413	1360	5.05
35	B	1356	1306	1.05
36	B	1320	1271	1.67
37	B	1266	1219	1.06
38	B	1109	1068	3.20
39	B	1043	1004	1.42
40	B	1026	988	0.58
41	B	934	899	41.28
42	B	901	868	4.78
43	B	792	763	0.91
44	B	615	592	9.40
45	B	435	418	1.85
46	B	268	258	0.31
47	B	202	195	0.53
48	B	106	102	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36194.5 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 34840.9 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 B3LYP/Def2TZVPP

A	B	C
0.13771	0.08958	0.06425

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.971
C2	0.000	0.000	0.640
C3	0.000	1.282	-0.100
C4	0.000	-1.282	-0.100
C5	1.189	1.445	-0.999
C6	-1.189	-1.445	-0.999
H7	-0.022	0.930	2.525
H8	0.022	-0.930	2.525
H9	0.063	2.087	0.630
H10	-0.063	-2.087	0.630
H11	-0.905	1.343	-0.703
H12	0.905	-1.343	-0.703
H13	1.189	2.428	-1.466
H14	-1.189	-2.428	-1.466
H15	2.112	1.331	-0.433
H16	-2.112	-1.331	-0.433
H17	1.201	0.697	-1.792
H18	-1.201	-0.697	-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		1.3310	2.4357	2.4357	3.5105	3.5105	1.0822	1.0822	2.4814	2.4814	3.1266	3.1266	4.3732	4.3732	3.4658	3.4658	4.0108	4.0108
C2	1.3310		1.4804	1.4804	2.4875	2.4875	2.1016	2.1016	2.0878	2.0878	2.1043	2.1043	3.4274	3.4274	2.7174	2.7174	2.8002	2.8002
C3	2.4357	1.4804		2.5644	1.4995	3.1077	2.6483	3.4323	1.0880	3.4477	1.0893	2.8419	2.1435	4.1290	2.1387	3.3768	2.1555	2.8675
C4	2.4357	1.4804	2.5644		3.1077	1.4995	3.4323	2.6483	3.4477	1.0880	2.8419	1.0893	4.1290	2.1435	3.3768	2.1387	2.8675	2.1555
C5	3.5105	2.4875	1.4995	3.1077		3.7416	3.7617	4.4067	2.0821	4.0855	2.1167	2.8180	1.0888	4.5686	1.0893	4.3500	1.0892	3.3052
C6	3.5105	2.4875	3.1077	1.4995	3.7416		4.4067	3.7617	4.0855	2.0821	2.8180	2.1167	4.5686	1.0888	4.3500	1.0893	3.3052	1.0892
H7	1.0822	2.1016	2.6483	3.4323	3.7617	4.4067		1.8595	2.2220	3.5624	3.3723	4.0553	4.4317	5.3447	3.6690	4.2696	4.4923	4.7613
H8	1.0822	2.1016	3.4323	2.6483	4.4067	3.7617	1.8595		3.5624	2.2220	4.0553	3.3723	5.3447	4.4317	4.2696	3.6690	4.7613	4.4923
H9	2.4814	2.0878	1.0880	3.4477	2.0821	4.0855	2.2220	3.5624		4.1755	1.8072	3.7753	2.4041	5.1329	2.4291	4.1884	3.0150	3.9002
H10	2.4814	2.0878	3.4477	1.0880	4.0855	2.0821	3.5624	2.2220	4.1755		3.7753	1.8072	5.1329	2.4041	4.1884	2.4291	3.9002	3.0150
H11	3.1266	2.1043	1.0893	2.8419	2.1167	2.8180	3.3723	4.0553	1.8072	3.7753		3.2393	2.4787	3.8585	3.0290	2.9471	2.4565	2.3316
H12	3.1266	2.1043	2.8419	1.0893	2.8180	2.1167	4.0553	3.3723	3.7753	1.8072	3.2393		3.8585	2.4787	2.9471	3.0290	2.3316	2.4565
H13	4.3732	3.4274	2.1435	4.1290	1.0888	4.5686	4.4317	5.3447	2.4041	5.1329	2.4787	3.8585		5.4078	1.7671	5.1090	1.7614	3.9480
H14	4.3732	3.4274	4.1290	2.1435	4.5686	1.0888	5.3447	4.4317	5.1329	2.4041	3.8585	2.4787	5.4078		5.1090	1.7671	3.9480	1.7614
H15	3.4658	2.7174	2.1387	3.3768	1.0893	4.3500	3.6690	4.2696	2.4291	4.1884	3.0290	2.9471	1.7671	5.1090		4.9934	1.7550	4.1154
H16	3.4658	2.7174	3.3768	2.1387	4.3500	1.0893	4.2696	3.6690	4.1884	2.4291	2.9471	3.0290	5.1090	1.7671	4.9934		4.1154	1.7550
H17	4.0108	2.8002	2.1555	2.8675	1.0892	3.3052	4.4923	4.7613	3.0150	3.9002	2.4565	2.3316	1.7614	3.9480	1.7550	4.1154		2.7768
H18	4.0108	2.8002	2.8675	2.1555	3.3052	1.0892	4.7613	4.4923	3.9002	3.0150	2.3316	2.4565	3.9480	1.7614	4.1154	1.7550	2.7768

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	119.986	C1	C2	C4	119.986
C2	C1	H7	120.779	C2	C1	H8	120.779
C2	C3	C5	113.180	C2	C3	H9	107.777
C2	C3	H11	108.999	C2	C4	C6	113.180
C2	C4	H10	107.777	C2	C4	H12	108.999
C3	C2	C4	120.028	C3	C5	H13	110.821
C3	C5	H15	110.406	C3	C5	H17	111.759
C4	C6	H14	110.821	C4	C6	H16	110.406
C4	C6	H18	111.759	C5	C3	H9	106.061
C5	C3	H11	108.661	C6	C4	H10	106.061
C6	C4	H12	108.661	H7	C1	H8	118.441
H9	C3	H11	112.199	H10	C4	H12	112.199
H13	C5	H15	108.448	H13	C5	H17	107.937
H14	C6	H16	108.448	H14	C6	H18	107.937
H15	C5	H17	107.331	H16	C6	H18	107.331

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.223
2	C	0.015
3	C	-0.088
4	C	-0.088
5	C	-0.257
6	C	-0.257
7	H	0.083
8	H	0.083
9	H	0.058
10	H	0.058
11	H	0.065
12	H	0.065
13	H	0.082
14	H	0.082
15	H	0.086
16	H	0.086
17	H	0.075
18	H	0.075

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	-0.545	0.545
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.285	-0.034	0.000
y	-0.034	-39.077	0.000
z	0.000	0.000	-40.588

Traceless
	x	y	z
x	-2.452	-0.034	0.000
y	-0.034	2.359	0.000
z	0.000	0.000	0.093

Polar
3z²-r²	0.186
x²-y²	-3.208
xy	-0.034
xz	0.000
yz	0.000

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

	x	y	z
x	9.537	0.766	0.000
y	0.766	11.096	0.000
z	0.000	0.000	12.681

<r²> (average value of r²) Å²

<r²>	206.293
(<r²>)^1/2	14.363

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

using model chemistry: B3LYP/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: B3LYP/Def2TZVPP

States and conformations

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