CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-235.713583
Energy at 298.15K	-235.725505
Nuclear repulsion energy	236.369378

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3048	3032	64.08
2	A	3033	3017	31.56
3	A	3031	3014	17.18
4	A	3028	3012	10.32
5	A	3026	3009	40.79
6	A	2991	2975	13.06
7	A	2975	2959	28.36
8	A	2974	2958	32.52
9	A	2962	2946	24.73
10	A	2941	2925	9.78
11	A	2939	2923	81.85
12	A	2934	2918	15.47
13	A	1674	1665	0.20
14	A	1475	1467	4.70
15	A	1464	1456	3.09
16	A	1462	1454	3.78
17	A	1460	1452	1.56
18	A	1446	1438	2.46
19	A	1444	1436	4.51
20	A	1438	1430	0.69
21	A	1380	1372	1.38
22	A	1374	1366	0.10
23	A	1368	1360	1.06
24	A	1345	1338	4.03
25	A	1301	1294	6.33
26	A	1262	1255	1.55
27	A	1189	1182	2.39
28	A	1107	1101	5.28
29	A	1069	1063	2.31
30	A	1040	1034	2.49
31	A	1032	1027	0.92
32	A	1021	1015	3.93
33	A	987	982	5.22
34	A	967	961	0.67
35	A	896	891	5.00
36	A	821	817	7.49
37	A	772	768	1.27
38	A	718	714	0.72
39	A	550	547	1.74
40	A	509	507	2.49
41	A	384	382	0.32
42	A	294	292	0.24
43	A	262	261	0.88
44	A	235	234	0.70
45	A	212	211	0.07
46	A	171	170	0.74
47	A	134	134	0.17
48	A	52	52	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35099.0 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34905.9 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 BLYP/6-31G(2df,p)

A	B	C
0.13454	0.08844	0.05986

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.742	-1.267	-0.439
H2	2.425	-0.535	-0.899
H3	2.357	-2.073	-0.009
H4	1.126	-1.699	-1.243
C5	0.851	-0.612	0.651
H6	1.503	-0.238	1.461
H7	0.217	-1.390	1.105
C8	0.739	1.853	-0.063
H9	0.082	2.635	-0.472
H10	1.152	2.220	0.894
H11	1.599	1.744	-0.747
C12	-2.220	-0.757	-0.039
H13	-3.080	-0.541	0.621
H14	-2.648	-1.027	-1.021
H15	-1.711	-1.648	0.355
C16	0.000	0.539	0.129
C17	-1.314	0.445	-0.158
H18	-1.812	1.348	-0.533

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.1013	1.1016	1.1012	1.5524	2.1737	2.1734	3.2988	4.2405	3.7797	3.0297	4.0148	4.9901	4.4348	3.5639	2.5726	3.5138	4.4130
H2	1.1013		1.7779	1.7776	2.2103	2.5507	3.1015	3.0412	3.9656	3.5258	2.4292	4.7295	5.7110	5.0982	4.4633	2.8447	3.9357	4.6511
H3	1.1016	1.7779		1.7833	2.1995	2.5015	2.5073	4.2470	5.2495	4.5498	3.9608	4.7628	5.6839	5.2124	4.1067	3.5211	4.4540	5.4182
H4	1.1012	1.7776	1.7833		2.2001	3.0961	2.5363	3.7627	4.5239	4.4640	3.5100	3.6785	4.7435	3.8392	3.2565	2.8562	3.4237	4.2911
C5	1.5524	2.2103	2.1995	2.2001		1.1056	1.1009	2.5690	3.5208	2.8591	2.8397	3.1505	3.9314	3.8995	2.7792	1.5235	2.5411	3.5116
H6	2.1737	2.5507	2.5015	3.0961	1.1056		1.7628	2.6973	3.7424	2.5465	2.9678	4.0472	4.6692	4.9002	3.6802	2.1527	3.3200	4.1803
H7	2.1734	3.1015	2.5073	2.5363	1.1009	1.7628		3.4858	4.3246	3.7351	3.8931	2.7655	3.4389	3.5860	2.0852	2.1724	2.7027	3.7805
C8	3.2988	3.0412	4.2470	3.7627	2.5690	2.6973	3.4858		1.1001	1.1054	1.1045	3.9458	4.5585	4.5478	4.2938	1.5193	2.4913	2.6423
H9	4.2405	3.9656	5.2495	4.5239	3.5208	3.7424	4.3246	1.1001		1.7844	1.7808	4.1224	4.6125	4.6004	4.7165	2.1818	2.6162	2.2905
H10	3.7797	3.5258	4.5498	4.4640	2.8591	2.5465	3.7351	1.1054	1.7844		1.7665	4.5945	5.0606	5.3530	4.8432	2.1768	3.2162	3.4035
H11	3.0297	2.4292	3.9608	3.5100	2.8397	2.9678	3.8931	1.1045	1.7808	1.7665		4.6197	5.3833	5.0780	4.8659	2.1849	3.2432	3.4402
C12	4.0148	4.7295	4.7628	3.6785	3.1505	4.0472	2.7655	3.9458	4.1224	4.5945	4.6197		1.1049	1.1050	1.0991	2.5767	1.5099	2.2004
H13	4.9901	5.7110	5.6839	4.7435	3.9314	4.6692	3.4389	4.5585	4.6125	5.0606	5.3833	1.1049		1.7660	1.7805	3.3009	2.1672	2.5505
H14	4.4348	5.0982	5.2124	3.8392	3.8995	4.9002	3.5860	4.5478	4.6004	5.3530	5.0780	1.1050	1.7660		1.7769	3.2847	2.1655	2.5646
H15	3.5639	4.4633	4.1067	3.2565	2.7792	3.6802	2.0852	4.2938	4.7165	4.8432	4.8659	1.0991	1.7805	1.7769		2.7867	2.1913	3.1265
C16	2.5726	2.8447	3.5211	2.8562	1.5235	2.1527	2.1724	1.5193	2.1818	2.1768	2.1849	2.5767	3.3009	3.2847	2.7867		1.3487	2.0918
C17	3.5138	3.9357	4.4540	3.4237	2.5411	3.3200	2.7027	2.4913	2.6162	3.2162	3.2432	1.5099	2.1672	2.1655	2.1913	1.3487		1.0971
H18	4.4130	4.6511	5.4182	4.2911	3.5116	4.1803	3.7805	2.6423	2.2905	3.4035	3.4402	2.2004	2.5505	2.5646	3.1265	2.0918	1.0971

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	108.564	C1	C5	H7	108.807
C1	C5	C16	113.521	H2	C1	H3	107.618
H2	C1	H4	107.623	H2	C1	C5	111.671
H3	C1	H4	108.102	H3	C1	C5	110.795
H4	C1	C5	110.873	C5	C16	C8	115.190
C5	C16	C17	124.323	H6	C5	H7	106.053
H6	C5	C16	108.892	H7	C5	C16	110.716
C8	C16	C17	120.486	H9	C8	H10	108.009
H9	C8	H11	107.762	H9	C8	C16	111.803
H10	C8	H11	106.139	H10	C8	C16	111.079
H11	C8	C16	111.787	C12	C17	C16	128.590
C12	C17	H18	114.202	H13	C12	H14	106.096
H13	C12	H15	107.777	H13	C12	C17	111.003
H14	C12	H15	107.447	H14	C12	C17	110.858
H15	C12	C17	113.319	C16	C17	H18	117.207

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.330
2	H	0.104
3	H	0.095
4	H	0.105
5	C	-0.249
6	H	0.078
7	H	0.084
8	C	-0.444
9	H	0.101
10	H	0.104
11	H	0.107
12	C	-0.407
13	H	0.107
14	H	0.109
15	H	0.105
16	C	0.374
17	C	-0.092
18	H	0.049

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.106	-0.132	0.043	0.175
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.860	0.306	0.555
y	0.306	-39.459	-0.382
z	0.555	-0.382	-40.418

Traceless
	x	y	z
x	1.079	0.306	0.555
y	0.306	0.179	-0.382
z	0.555	-0.382	-1.258

Polar
3z²-r²	-2.516
x²-y²	0.600
xy	0.306
xz	0.555
yz	-0.382

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

	x	y	z
x	12.821	0.434	0.601
y	0.434	10.220	-0.208
z	0.601	-0.208	7.850

<r²> (average value of r²) Å²

<r²>	214.298
(<r²>)^1/2	14.639

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

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

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