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	-235.150772
Energy at 298.15K	-235.162877
HF Energy	-234.253800
Nuclear repulsion energy	240.107678

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	3190	3024	42.65
2	A	3174	3009	19.38
3	A	3172	3007	28.43
4	A	3167	3002	11.13
5	A	3166	3001	35.24
6	A	3140	2976	14.97
7	A	3135	2972	11.70
8	A	3132	2969	22.84
9	A	3088	2927	26.31
10	A	3078	2918	26.15
11	A	3074	2914	30.91
12	A	3062	2903	28.33
13	A	1732	1642	0.19
14	A	1531	1451	8.63
15	A	1524	1445	7.14
16	A	1519	1440	4.03
17	A	1518	1439	4.78
18	A	1503	1425	0.28
19	A	1494	1416	2.30
20	A	1491	1414	11.07
21	A	1437	1362	0.39
22	A	1432	1358	4.16
23	A	1428	1354	4.50
24	A	1398	1325	0.77
25	A	1356	1285	2.17
26	A	1311	1243	0.99
27	A	1249	1184	2.04
28	A	1157	1096	1.44
29	A	1116	1058	3.45
30	A	1094	1037	1.42
31	A	1071	1015	0.85
32	A	1042	987	1.85
33	A	1037	983	5.23
34	A	1018	965	1.47
35	A	939	890	3.98
36	A	807	765	0.82
37	A	780	740	15.94
38	A	755	716	2.98
39	A	548	519	1.69
40	A	521	494	2.30
41	A	394	374	0.12
42	A	308	292	0.52
43	A	261	247	1.22
44	A	223	212	0.16
45	A	217	205	0.82
46	A	196	185	1.27
47	A	124	117	0.25
48	A	58	55	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36583.0 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 34677.1 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
0.12656	0.10028	0.06347

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

Geometric Data calculated at MP2/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.863	-1.086	-0.401
H2	2.575	-0.268	-0.495
H3	2.399	-1.971	-0.053
H4	1.441	-1.299	-1.383
C5	0.735	-0.720	0.578
H6	1.169	-0.529	1.564
H7	0.071	-1.574	0.658
C8	0.745	1.755	-0.002
H9	0.322	2.521	0.650
H10	1.792	1.631	0.269
H11	0.707	2.130	-1.025
C12	-2.224	-0.717	-0.073
H13	-2.266	-1.116	0.940
H14	-3.240	-0.451	-0.364
H15	-1.891	-1.518	-0.736
C16	-0.010	0.479	0.130
C17	-1.329	0.466	-0.158
H18	-1.762	1.374	-0.470

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0878	1.0918	1.0902	1.5380	2.1578	2.1385	3.0789	4.0610	2.7993	3.4735	4.1171	4.3418	5.1429	3.7938	2.4979	3.5580	4.3813
H2	1.0878		1.7683	1.7711	2.1771	2.5072	3.0503	2.7721	3.7641	2.1918	3.0854	4.8380	5.1197	5.8192	4.6434	2.7621	3.9866	4.6370
H3	1.0918	1.7683		1.7716	2.1750	2.4916	2.4656	4.0769	4.9989	3.6672	4.5414	4.7899	4.8451	5.8483	4.3671	3.4406	4.4550	5.3547
H4	1.0902	1.7711	1.7716		2.1636	3.0590	2.4742	3.4237	4.4704	3.3826	3.5247	3.9358	4.3790	4.8657	3.4015	2.7494	3.5063	4.2709
C5	1.5380	2.1771	2.1750	2.1636		1.0945	1.0850	2.5418	3.2682	2.5964	3.2696	3.0299	3.0486	4.0939	3.0428	1.4808	2.4917	3.4229
H6	2.1578	2.5072	2.4916	3.0590	1.0945		1.7661	2.8014	3.2948	2.5945	3.7399	3.7722	3.5403	4.8127	3.9538	2.1123	3.1930	4.0431
H7	2.1385	3.0503	2.4656	2.4742	1.0850	1.7661		3.4604	4.1033	3.6593	4.1180	2.5574	2.3984	3.6431	2.4079	2.1220	2.6061	3.6507
C8	3.0789	2.7721	4.0769	3.4237	2.5418	2.8014	3.4604		1.0915	1.0892	1.0907	3.8635	4.2653	4.5688	4.2656	1.4881	2.4465	2.5779
H9	4.0610	3.7641	4.9989	4.4704	3.2682	3.2948	4.1033	1.0915		1.7608	1.7633	4.1816	4.4731	4.7482	4.8093	2.1331	2.7567	2.6285
H10	2.7993	2.1918	3.6672	3.3826	2.5964	2.5945	3.6593	1.0892	1.7608		1.7617	4.6648	4.9464	5.4828	4.9490	2.1435	3.3589	3.6391
H11	3.4735	3.0854	4.5414	3.5247	3.2696	3.7399	4.1180	1.0907	1.7633	1.7617		4.1945	4.8199	4.7615	4.4869	2.1383	2.7682	2.6402
C12	4.1171	4.8380	4.7899	3.9358	3.0299	3.7722	2.5574	3.8635	4.1816	4.6648	4.1945		1.0900	1.0896	1.0919	2.5246	1.4856	2.1777
H13	4.3418	5.1197	4.8451	4.3790	3.0486	3.5403	2.3984	4.2653	4.4731	4.9464	4.8199	1.0900		1.7579	1.7639	2.8793	2.1415	2.9057
H14	5.1429	5.8192	5.8483	4.8657	4.0939	4.8127	3.6431	4.5688	4.7482	5.4828	4.7615	1.0896	1.7579		1.7600	3.3975	2.1297	2.3511
H15	3.7938	4.6434	4.3671	3.4015	3.0428	3.9538	2.4079	4.2656	4.8093	4.9490	4.4869	1.0919	1.7639	1.7600		2.8768	2.1416	2.9071
C16	2.4979	2.7621	3.4406	2.7494	1.4808	2.1123	2.1220	1.4881	2.1331	2.1435	2.1383	2.5246	2.8793	3.3975	2.8768		1.3503	2.0567
C17	3.5580	3.9866	4.4550	3.5063	2.4917	3.1930	2.6061	2.4465	2.7567	3.3589	2.7682	1.4856	2.1415	2.1297	2.1416	1.3503		1.0530
H18	4.3813	4.6370	5.3547	4.2709	3.4229	4.0431	3.6507	2.5779	2.6285	3.6391	2.6402	2.1777	2.9057	2.3511	2.9071	2.0567	1.0530

picture of (Z)-3-methylpent-2-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.935	C1	C5	H7	107.980
C1	C5	C16	111.660	H2	C1	H3	108.451
H2	C1	H4	108.819	H2	C1	C5	110.855
H3	C1	H4	108.572	H3	C1	C5	110.449
H4	C1	C5	109.642	C5	C16	C8	117.770
C5	C16	C17	123.244	H6	C5	H7	108.253
H6	C5	C16	109.294	H7	C5	C16	110.636
C8	C16	C17	118.986	H9	C8	H10	107.694
H9	C8	H11	107.814	H9	C8	C16	110.629
H10	C8	H11	107.833	H10	C8	C16	111.612
H11	C8	C16	111.097	C12	C17	C16	125.731
C12	C17	H18	117.118	H13	C12	H14	107.518
H13	C12	H15	107.887	H13	C12	C17	111.573
H14	C12	H15	107.571	H14	C12	C17	110.638
H15	C12	C17	111.469	C16	C17	H18	117.151

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((Z)-3-methylpent-2-ene)

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 ((Z)-3-methylpent-2-ene)

using model chemistry: MP2/TZVP

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-3-methylpent-2-ene)