CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-235.149864
Energy at 298.15K	-235.162447
HF Energy	-234.252948
Nuclear repulsion energy	241.574894

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3018	11.01
2	A	3175	3010	21.68
3	A	3169	3004	15.63
4	A	3129	2966	10.86
5	A	3081	2920	22.46
6	A	3077	2917	0.06
7	A	1705	1616	9.89
8	A	1533	1453	0.72
9	A	1525	1446	5.55
10	A	1502	1423	4.50
11	A	1472	1395	1.00
12	A	1430	1356	1.49
13	A	1364	1293	2.49
14	A	1302	1234	0.36
15	A	1138	1079	1.98
16	A	1095	1038	0.02
17	A	1025	971	0.01
18	A	822	779	2.59
19	A	773	733	0.07
20	A	726	688	0.15
21	A	467	443	0.55
22	A	265	252	0.03
23	A	246	233	0.00
24	A	93	89	0.01
25	A	3278	3108	15.68
26	A	3172	3007	53.45
27	A	3169	3004	33.16
28	A	3130	2966	17.80
29	A	3082	2922	43.78
30	A	3075	2915	23.46
31	A	1528	1448	1.51
32	A	1517	1438	10.51
33	A	1499	1421	9.93
34	A	1429	1354	5.88
35	A	1379	1307	0.94
36	A	1331	1262	0.63
37	A	1289	1222	1.57
38	A	1128	1069	3.74
39	A	1069	1014	0.73
40	A	1037	983	1.44
41	A	921	873	3.51
42	A	815	773	40.78
43	A	797	756	2.78
44	A	577	547	7.27
45	A	427	405	1.58
46	A	301	286	0.20
47	A	199	189	0.62
48	A	111	105	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36779.9 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 34863.7 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 MP2/TZVP

A	B	C
0.12693	0.10129	0.06669

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

Geometric Data calculated at MP2/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.033
C2	0.000	0.000	0.695
C3	0.000	1.288	-0.086
C4	0.000	-1.288	-0.086
C5	1.178	1.399	-1.056
C6	-1.178	-1.399	-1.056
H7	-0.002	0.925	2.597
H8	0.002	-0.925	2.597
H9	0.026	2.124	0.616
H10	-0.026	-2.124	0.616
H11	-0.936	1.379	-0.646
H12	0.936	-1.379	-0.646
H13	1.180	2.372	-1.549
H14	-1.180	-2.372	-1.549
H15	2.123	1.285	-0.523
H16	-2.123	-1.285	-0.523
H17	1.132	0.634	-1.831
H18	-1.132	-0.634	-1.831

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3385	2.4799	2.4799	3.5896	3.5896	1.0830	1.0830	2.5535	2.5535	3.1556	3.1556	4.4551	4.4551	3.5627	3.5627	4.0760	4.0760
C2	1.3385		1.5062	1.5062	2.5314	2.5314	2.1148	2.1148	2.1258	2.1258	2.1391	2.1391	3.4715	3.4715	2.7643	2.7643	2.8392	2.8392
C3	2.4799	1.5062		2.5761	1.5295	3.0899	2.7070	3.4776	1.0922	3.4838	1.0944	2.8816	2.1694	4.1143	2.1676	3.3642	2.1804	2.8317
C4	2.4799	1.5062	2.5761		3.0899	1.5295	3.4776	2.7070	3.4838	1.0922	2.8816	1.0944	4.1143	2.1694	3.3642	2.1676	2.8317	2.1804
C5	3.5896	2.5314	1.5295	3.0899		3.6572	3.8670	4.4859	2.1560	4.0812	2.1524	2.8185	1.0907	4.4744	1.0912	4.2871	1.0904	3.1725
C6	3.5896	2.5314	3.0899	1.5295	3.6572		4.4859	3.8670	4.0812	2.1560	2.8185	2.1524	4.4744	1.0907	4.2871	1.0912	3.1725	1.0904
H7	1.0830	2.1148	2.7070	3.4776	3.8670	4.4859		1.8500	2.3152	3.6358	3.4052	4.0871	4.5467	5.4260	3.7916	4.3722	4.5795	4.8279
H8	1.0830	2.1148	3.4776	2.7070	4.4859	3.8670	1.8500		3.6358	2.3152	4.0871	3.4052	5.4260	4.5467	4.3722	3.7916	4.8279	4.5795
H9	2.5535	2.1258	1.0922	3.4838	2.1560	4.0812	2.3152	3.6358		4.2486	1.7532	3.8335	2.4659	5.1338	2.5302	4.1876	3.0715	3.8644
H10	2.5535	2.1258	3.4838	1.0922	4.0812	2.1560	3.6358	2.3152	4.2486		3.8335	1.7532	5.1338	2.4659	4.1876	2.5302	3.8644	3.0715
H11	3.1556	2.1391	1.0944	2.8816	2.1524	2.8185	3.4052	4.0871	1.7532	3.8335		3.3330	2.5049	3.8658	3.0625	2.9191	2.4965	2.3436
H12	3.1556	2.1391	2.8816	1.0944	2.8185	2.1524	4.0871	3.4052	3.8335	1.7532	3.3330		3.8658	2.5049	2.9191	3.0625	2.3436	2.4965
H13	4.4551	3.4715	2.1694	4.1143	1.0907	4.4744	4.5467	5.4260	2.4659	5.1338	2.5049	3.8658		5.2983	1.7674	5.0330	1.7618	3.8021
H14	4.4551	3.4715	4.1143	2.1694	4.4744	1.0907	5.4260	4.5467	5.1338	2.4659	3.8658	2.5049	5.2983		5.0330	1.7674	3.8021	1.7618
H15	3.5627	2.7643	2.1676	3.3642	1.0912	4.2871	3.7916	4.3722	2.5302	4.1876	3.0625	2.9191	1.7674	5.0330		4.9630	1.7654	3.9979
H16	3.5627	2.7643	3.3642	2.1676	4.2871	1.0912	4.3722	3.7916	4.1876	2.5302	2.9191	3.0625	5.0330	1.7674	4.9630		3.9979	1.7654
H17	4.0760	2.8392	2.1804	2.8317	1.0904	3.1725	4.5795	4.8279	3.0715	3.8644	2.4965	2.3436	1.7618	3.8021	1.7654	3.9979		2.5940
H18	4.0760	2.8392	2.8317	2.1804	3.1725	1.0904	4.8279	4.5795	3.8644	3.0715	2.3436	2.4965	3.8021	1.7618	3.9979	1.7654	2.5940

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	121.219	C1	C2	C4	121.219
C2	C1	H7	121.344	C2	C1	H8	121.344
C2	C3	C5	112.996	C2	C3	H9	108.745
C2	C3	H11	109.670	C2	C4	C6	112.996
C2	C4	H10	108.745	C2	C4	H12	109.670
C3	C2	C4	117.561	C3	C5	H13	110.663
C3	C5	H15	110.494	C3	C5	H17	111.562
C4	C6	H14	110.663	C4	C6	H16	110.494
C4	C6	H18	111.562	C5	C3	H9	109.513
C5	C3	H11	109.111	C6	C4	H10	109.513
C6	C4	H12	109.111	H7	C1	H8	117.313
H9	C3	H11	106.605	H10	C4	H12	106.605
H13	C5	H15	108.197	H13	C5	H17	107.755
H14	C6	H16	108.197	H14	C6	H18	107.755
H15	C5	H17	108.045	H16	C6	H18	108.045

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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