CCCBDB calculation results Page

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

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-235.300936
Energy at 298.15K	-235.313458
HF Energy	-234.265999
Nuclear repulsion energy	241.820397

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 MP2/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3019	9.59
2	A	3167	3013	16.45
3	A	3164	3011	14.05
4	A	3123	2972	8.95
5	A	3076	2927	20.67
6	A	3072	2923	0.02
7	A	1699	1617	12.51
8	A	1525	1451	0.14
9	A	1516	1442	5.81
10	A	1490	1418	5.22
11	A	1461	1390	0.97
12	A	1411	1343	1.63
13	A	1343	1277	2.34
14	A	1289	1227	0.48
15	A	1121	1067	2.12
16	A	1085	1033	0.05
17	A	1022	973	0.00
18	A	811	771	3.10
19	A	772	735	0.03
20	A	729	694	0.22
21	A	457	435	0.61
22	A	262	249	0.04
23	A	243	232	0.00
24	A	77	74	0.01
25	B	3269	3110	12.72
26	B	3165	3012	55.20
27	B	3164	3011	15.51
28	B	3124	2972	13.67
29	B	3078	2928	38.18
30	B	3070	2921	20.78
31	B	1516	1443	2.10
32	B	1513	1439	9.24
33	B	1491	1419	11.56
34	B	1410	1342	5.99
35	B	1366	1300	0.55
36	B	1318	1254	0.82
37	B	1278	1216	1.16
38	B	1113	1059	2.75
39	B	1065	1013	0.33
40	B	1028	979	1.88
41	B	917	873	4.52
42	B	916	871	39.94
43	B	788	750	0.86
44	B	582	554	8.84
45	B	425	404	1.60
46	B	296	282	0.20
47	B	204	194	0.63
48	B	107	101	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36644.6 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 34867.3 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 MP2/Def2TZVPP

A	B	C
0.12748	0.10118	0.06682

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.979
C2	0.000	0.000	0.643
C3	0.000	1.279	-0.101
C4	0.000	-1.279	-0.101
C5	1.194	1.416	-1.002
C6	-1.194	-1.416	-1.002
H7	-0.023	0.930	2.531
H8	0.023	-0.930	2.531
H9	0.064	2.087	0.624
H10	-0.064	-2.087	0.624
H11	-0.904	1.342	-0.704
H12	0.904	-1.342	-0.704
H13	1.210	2.392	-1.481
H14	-1.210	-2.392	-1.481
H15	2.112	1.296	-0.431
H16	-2.112	-1.296	-0.431
H17	1.196	0.659	-1.785
H18	-1.196	-0.659	-1.785

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3358	2.4422	2.4422	3.5099	3.5099	1.0816	1.0816	2.4894	2.4894	3.1337	3.1337	4.3772	4.3772	3.4573	3.4573	4.0043	4.0043
C2	1.3358		1.4800	1.4800	2.4775	2.4775	2.1046	2.1046	2.0880	2.0880	2.1059	2.1059	3.4205	3.4205	2.7013	2.7013	2.7861	2.7861
C3	2.4422	1.4800		2.5579	1.5018	3.0819	2.6559	3.4366	1.0875	3.4437	1.0882	2.8375	2.1463	4.1042	2.1382	3.3468	2.1563	2.8322
C4	2.4422	1.4800	2.5579		3.0819	1.5018	3.4366	2.6559	3.4437	1.0875	2.8375	1.0882	4.1042	2.1463	3.3468	2.1382	2.8322	2.1563
C5	3.5099	2.4775	1.5018	3.0819		3.7036	3.7688	4.4001	2.0905	4.0615	2.1198	2.7893	1.0876	4.5283	1.0885	4.3139	1.0886	3.2600
C6	3.5099	2.4775	3.0819	1.5018	3.7036		4.4001	3.7688	4.0615	2.0905	2.7893	2.1198	4.5283	1.0876	4.3139	1.0885	3.2600	1.0886
H7	1.0816	2.1046	2.6559	3.4366	3.7688	4.4001		1.8601	2.2329	3.5696	3.3787	4.0608	4.4450	5.3427	3.6703	4.2542	4.4933	4.7468
H8	1.0816	2.1046	3.4366	2.6559	4.4001	3.7688	1.8601		3.5696	2.2329	4.0608	3.3787	5.3427	4.4450	4.2542	3.6703	4.7468	4.4933
H9	2.4894	2.0880	1.0875	3.4437	2.0905	4.0615	2.2329	3.5696		4.1759	1.8042	3.7720	2.4156	5.1104	2.4359	4.1588	3.0202	3.8641
H10	2.4894	2.0880	3.4437	1.0875	4.0615	2.0905	3.5696	2.2329	4.1759		3.7720	1.8042	5.1104	2.4156	4.1588	2.4359	3.8641	3.0202
H11	3.1337	2.1059	1.0882	2.8375	2.1198	2.7893	3.3787	4.0608	1.8042	3.7720		3.2365	2.4844	3.8268	3.0289	2.9148	2.4585	2.2933
H12	3.1337	2.1059	2.8375	1.0882	2.7893	2.1198	4.0608	3.3787	3.7720	1.8042	3.2365		3.8268	2.4844	2.9148	3.0289	2.2933	2.4585
H13	4.3772	3.4205	2.1463	4.1042	1.0876	4.5283	4.4450	5.3427	2.4156	5.1104	2.4844	3.8268		5.3614	1.7661	5.0736	1.7596	3.8975
H14	4.3772	3.4205	4.1042	2.1463	4.5283	1.0876	5.3427	4.4450	5.1104	2.4156	3.8268	2.4844	5.3614		5.0736	1.7661	3.8975	1.7596
H15	3.4573	2.7013	2.1382	3.3468	1.0885	4.3139	3.6703	4.2542	2.4359	4.1588	3.0289	2.9148	1.7661	5.0736		4.9566	1.7544	4.0744
H16	3.4573	2.7013	3.3468	2.1382	4.3139	1.0885	4.2542	3.6703	4.1588	2.4359	2.9148	3.0289	5.0736	1.7661	4.9566		4.0744	1.7544
H17	4.0043	2.7861	2.1563	2.8322	1.0886	3.2600	4.4933	4.7468	3.0202	3.8641	2.4585	2.2933	1.7596	3.8975	1.7544	4.0744		2.7312
H18	4.0043	2.7861	2.8322	2.1563	3.2600	1.0886	4.7468	4.4933	3.8641	3.0202	2.2933	2.4585	3.8975	1.7596	4.0744	1.7544	2.7312

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	120.213	C1	C2	C4	120.213
C2	C1	H7	120.696	C2	C1	H8	120.696
C2	C3	C5	112.374	C2	C3	H9	107.853
C2	C3	H11	109.218	C2	C4	C6	112.374
C2	C4	H10	107.853	C2	C4	H12	109.218
C3	C2	C4	119.574	C3	C5	H13	110.951
C3	C5	H15	110.248	C3	C5	H17	111.700
C4	C6	H14	110.951	C4	C6	H16	110.248
C4	C6	H18	111.700	C5	C3	H9	106.576
C5	C3	H11	108.805	C6	C4	H10	106.576
C6	C4	H12	108.805	H7	C1	H8	118.607
H9	C3	H11	112.035	H10	C4	H12	112.035
H13	C5	H15	108.501	H13	C5	H17	107.917
H14	C6	H16	108.501	H14	C6	H18	107.917
H15	C5	H17	107.388	H16	C6	H18	107.388

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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: MP2/Def2TZVPP

States and conformations

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