CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.943993
Energy at 298.15K	-235.956355
HF Energy	-235.943993
Nuclear repulsion energy	239.683632

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3023	11.11
2	A	3095	2995	45.63
3	A	3088	2988	9.42
4	A	3055	2956	7.60
5	A	3029	2931	23.06
6	A	3016	2918	2.50
7	A	1700	1645	25.02
8	A	1513	1464	0.29
9	A	1501	1452	4.52
10	A	1489	1440	7.35
11	A	1456	1408	0.46
12	A	1409	1363	0.24
13	A	1349	1305	2.91
14	A	1286	1244	0.20
15	A	1125	1088	1.30
16	A	1072	1038	0.68
17	A	998	966	0.01
18	A	813	786	3.20
19	A	758	733	0.04
20	A	719	696	0.12
21	A	442	428	0.52
22	A	270	261	0.09
23	A	211	204	0.00
24	A	26	25	0.01
25	B	3201	3097	19.50
26	B	3092	2991	39.83
27	B	3089	2989	55.77
28	B	3055	2956	15.15
29	B	3030	2931	48.04
30	B	3014	2916	28.72
31	B	1507	1458	15.54
32	B	1500	1451	0.77
33	B	1486	1438	4.48
34	B	1410	1365	4.85
35	B	1355	1311	1.34
36	B	1320	1277	1.49
37	B	1265	1224	1.10
38	B	1109	1073	3.21
39	B	1042	1008	1.50
40	B	1024	991	0.53
41	B	932	902	40.96
42	B	900	871	4.62
43	B	790	765	0.96
44	B	612	592	9.72
45	B	434	420	1.82
46	B	268	260	0.36
47	B	200	193	0.56
48	B	105	102	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36140.8 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 34966.2 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/aug-cc-pVTZ

A	B	C
0.13703	0.09007	0.06432

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

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	0.929	2.525
H8	0.022	-0.929	2.525
H9	0.063	2.087	0.630
H10	-0.063	-2.087	0.630
H11	-0.905	1.344	-0.703
H12	0.905	-1.344	-0.703
H13	1.189	2.429	-1.466
H14	-1.189	-2.429	-1.466
H15	2.112	1.332	-0.433
H16	-2.112	-1.332	-0.433
H17	1.200	0.698	-1.792
H18	-1.200	-0.698	-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		1.3309	2.4355	2.4355	3.5105	3.5105	1.0821	1.0821	2.4812	2.4812	3.1263	3.1263	4.3730	4.3730	3.4659	3.4659	4.0109	4.0109
C2	1.3309		1.4803	1.4803	2.4876	2.4876	2.1015	2.1015	2.0876	2.0876	2.1042	2.1042	3.4273	3.4273	2.7175	2.7175	2.8004	2.8004
C3	2.4355	1.4803		2.5645	1.4996	3.1079	2.6481	3.4321	1.0879	3.4476	1.0892	2.8420	2.1434	4.1291	2.1386	3.3769	2.1555	2.8679
C4	2.4355	1.4803	2.5645		3.1079	1.4996	3.4321	2.6481	3.4476	1.0879	2.8420	1.0892	4.1291	2.1434	3.3769	2.1386	2.8679	2.1555
C5	3.5105	2.4876	1.4996	3.1079		3.7417	3.7617	4.4067	2.0821	4.0856	2.1166	2.8184	1.0887	4.5686	1.0892	4.3500	1.0891	3.3053
C6	3.5105	2.4876	3.1079	1.4996	3.7417		4.4067	3.7617	4.0856	2.0821	2.8184	2.1166	4.5686	1.0887	4.3500	1.0892	3.3053	1.0891
H7	1.0821	2.1015	2.6481	3.4321	3.7617	4.4067		1.8593	2.2218	3.5621	3.3719	4.0550	4.4315	5.3445	3.6691	4.2696	4.4923	4.7614
H8	1.0821	2.1015	3.4321	2.6481	4.4067	3.7617	1.8593		3.5621	2.2218	4.0550	3.3719	5.3445	4.4315	4.2696	3.6691	4.7614	4.4923
H9	2.4812	2.0876	1.0879	3.4476	2.0821	4.0856	2.2218	3.5621		4.1752	1.8070	3.7752	2.4039	5.1329	2.4290	4.1884	3.0149	3.9005
H10	2.4812	2.0876	3.4476	1.0879	4.0856	2.0821	3.5621	2.2218	4.1752		3.7752	1.8070	5.1329	2.4039	4.1884	2.4290	3.9005	3.0149
H11	3.1263	2.1042	1.0892	2.8420	2.1166	2.8184	3.3719	4.0550	1.8070	3.7752		3.2395	2.4784	3.8589	3.0287	2.9472	2.4563	2.3323
H12	3.1263	2.1042	2.8420	1.0892	2.8184	2.1166	4.0550	3.3719	3.7752	1.8070	3.2395		3.8589	2.4784	2.9472	3.0287	2.3323	2.4563
H13	4.3730	3.4273	2.1434	4.1291	1.0887	4.5686	4.4315	5.3445	2.4039	5.1329	2.4784	3.8589		5.4078	1.7670	5.1089	1.7612	3.9482
H14	4.3730	3.4273	4.1291	2.1434	4.5686	1.0887	5.3445	4.4315	5.1329	2.4039	3.8589	2.4784	5.4078		5.1089	1.7670	3.9482	1.7612
H15	3.4659	2.7175	2.1386	3.3769	1.0892	4.3500	3.6691	4.2696	2.4290	4.1884	3.0287	2.9472	1.7670	5.1089		4.9933	1.7548	4.1153
H16	3.4659	2.7175	3.3769	2.1386	4.3500	1.0892	4.2696	3.6691	4.1884	2.4290	2.9472	3.0287	5.1089	1.7670	4.9933		4.1153	1.7548
H17	4.0109	2.8004	2.1555	2.8679	1.0891	3.3053	4.4923	4.7614	3.0149	3.9005	2.4563	2.3323	1.7612	3.9482	1.7548	4.1153		2.7767
H18	4.0109	2.8004	2.8679	2.1555	3.3053	1.0891	4.7614	4.4923	3.9005	3.0149	2.3323	2.4563	3.9482	1.7612	4.1153	1.7548	2.7767

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	119.982	C1	C2	C4	119.982
C2	C1	H7	120.781	C2	C1	H8	120.781
C2	C3	C5	113.189	C2	C3	H9	107.775
C2	C3	H11	109.000	C2	C4	C6	113.189
C2	C4	H10	107.775	C2	C4	H12	109.000
C3	C2	C4	120.035	C3	C5	H13	110.813
C3	C5	H15	110.401	C3	C5	H17	111.762
C4	C6	H14	110.813	C4	C6	H16	110.401
C4	C6	H18	111.762	C5	C3	H9	106.063
C5	C3	H11	108.654	C6	C4	H10	106.063
C6	C4	H12	108.654	H7	C1	H8	118.438
H9	C3	H11	112.197	H10	C4	H12	112.197
H13	C5	H15	108.453	H13	C5	H17	107.939
H14	C6	H16	108.453	H14	C6	H18	107.939
H15	C5	H17	107.335	H16	C6	H18	107.335

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/aug-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: B3LYP/aug-cc-pVTZ

States and conformations

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