CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-235.720350
Energy at 298.15K	-235.732385
HF Energy	-235.720350
Nuclear repulsion energy	239.559438

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3006	48.57
2	A	3163	2996	12.11
3	A	3159	2991	7.78
4	A	3157	2989	30.87
5	A	3153	2986	29.94
6	A	3128	2962	7.28
7	A	3123	2958	13.91
8	A	3122	2957	28.20
9	A	3080	2917	26.27
10	A	3075	2912	21.41
11	A	3068	2905	29.02
12	A	3065	2902	24.35
13	A	1800	1705	0.32
14	A	1543	1461	7.00
15	A	1530	1449	1.24
16	A	1529	1448	8.90
17	A	1524	1443	5.92
18	A	1515	1435	3.29
19	A	1511	1431	6.69
20	A	1510	1430	2.47
21	A	1447	1370	1.04
22	A	1440	1364	3.88
23	A	1430	1354	3.68
24	A	1405	1331	1.08
25	A	1350	1279	3.32
26	A	1307	1238	1.27
27	A	1247	1181	1.51
28	A	1155	1094	1.87
29	A	1115	1056	2.93
30	A	1094	1036	2.05
31	A	1075	1018	1.21
32	A	1068	1011	2.94
33	A	1033	979	7.16
34	A	1019	965	2.34
35	A	939	889	4.92
36	A	850	805	12.32
37	A	797	755	0.81
38	A	763	722	1.06
39	A	576	546	2.25
40	A	522	494	2.38
41	A	393	372	0.23
42	A	309	293	0.30
43	A	274	259	1.03
44	A	219	208	0.73
45	A	211	200	0.35
46	A	195	184	0.81
47	A	103	98	0.17
48	A	49	46	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36656.6 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 34713.8 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 M06-2X/6-31G*

A	B	C
0.12832	0.09801	0.06305

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.871	-1.077	-0.402
H2	2.578	-0.252	-0.495
H3	2.413	-1.960	-0.053
H4	1.450	-1.292	-1.387
C5	0.739	-0.721	0.578
H6	1.173	-0.527	1.567
H7	0.079	-1.581	0.659
C8	0.738	1.754	-0.001
H9	0.312	2.520	0.652
H10	1.788	1.631	0.269
H11	0.695	2.128	-1.027
C12	-2.225	-0.720	-0.075
H13	-2.266	-1.122	0.939
H14	-3.243	-0.452	-0.365
H15	-1.889	-1.520	-0.742
C16	-0.013	0.476	0.131
C17	-1.330	0.463	-0.156
H18	-1.762	1.372	-0.466

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0904	1.0937	1.0922	1.5396	2.1600	2.1429	3.0753	4.0598	2.7913	3.4706	4.1247	4.3491	5.1522	3.8013	2.4995	3.5604	4.3818
H2	1.0904		1.7720	1.7746	2.1803	2.5096	3.0565	2.7661	3.7595	2.1799	3.0808	4.8440	5.1258	5.8259	4.6500	2.7633	3.9867	4.6339
H3	1.0937	1.7720		1.7754	2.1770	2.4930	2.4700	4.0747	4.9987	3.6595	4.5403	4.8018	4.8563	5.8625	4.3796	3.4438	4.4603	5.3580
H4	1.0922	1.7746	1.7754		2.1672	3.0637	2.4803	3.4215	4.4710	3.3769	3.5212	3.9447	4.3879	4.8766	3.4091	2.7524	3.5112	4.2742
C5	1.5396	2.1803	2.1770	2.1672		1.0965	1.0871	2.5419	3.2700	2.5944	3.2708	3.0353	3.0526	4.1011	3.0476	1.4831	2.4940	3.4242
H6	2.1600	2.5096	2.4930	3.0637	1.0965		1.7695	2.8021	3.2963	2.5928	3.7428	3.7791	3.5458	4.8209	3.9614	2.1156	3.1955	4.0439
H7	2.1429	3.0565	2.4700	2.4803	1.0871	1.7695		3.4631	4.1080	3.6599	4.1211	2.5674	2.4058	3.6553	2.4168	2.1262	2.6131	3.6572
C8	3.0753	2.7661	4.0747	3.4215	2.5419	2.8021	3.4631		1.0936	1.0917	1.0929	3.8605	4.2634	4.5660	4.2622	1.4879	2.4420	2.5715
H9	4.0598	3.7595	4.9987	4.4710	3.2700	3.2963	4.1080	1.0936		1.7656	1.7668	4.1789	4.4712	4.7445	4.8073	2.1343	2.7528	2.6214
H10	2.7913	2.1799	3.6595	3.3769	2.5944	2.5928	3.6599	1.0917	1.7656		1.7668	4.6643	4.9464	5.4828	4.9473	2.1447	3.3565	3.6353
H11	3.4706	3.0808	4.5403	3.5212	3.2708	3.7428	4.1211	1.0929	1.7668	1.7668		4.1889	4.8167	4.7550	4.4799	2.1385	2.7627	2.6323
C12	4.1247	4.8440	4.8018	3.9447	3.0353	3.7791	2.5674	3.8605	4.1789	4.6643	4.1889		1.0923	1.0917	1.0944	2.5230	1.4860	2.1772
H13	4.3491	5.1258	4.8563	4.3879	3.0526	3.5458	2.4058	4.2634	4.4712	4.9464	4.8167	1.0923		1.7624	1.7685	2.8777	2.1421	2.9061
H14	5.1522	5.8259	5.8625	4.8766	4.1011	4.8209	3.6553	4.5660	4.7445	5.4828	4.7550	1.0917	1.7624		1.7649	3.3971	2.1318	2.3516
H15	3.8013	4.6500	4.3796	3.4091	3.0476	3.9614	2.4168	4.2622	4.8073	4.9473	4.4799	1.0944	1.7685	1.7649		2.8749	2.1425	2.9074
C16	2.4995	2.7633	3.4438	2.7524	1.4831	2.1156	2.1262	1.4879	2.1343	2.1447	2.1385	2.5230	2.8777	3.3971	2.8749		1.3471	2.0534
C17	3.5604	3.9867	4.4603	3.5112	2.4940	3.1955	2.6131	2.4420	2.7528	3.3565	2.7627	1.4860	2.1421	2.1318	2.1425	1.3471		1.0528
H18	4.3818	4.6339	5.3580	4.2742	3.4242	4.0439	3.6572	2.5715	2.6214	3.6353	2.6323	2.1772	2.9061	2.3516	2.9074	2.0534	1.0528

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	108.880	C1	C5	H7	108.095
C1	C5	C16	111.552	H2	C1	H3	108.449
H2	C1	H4	108.800	H2	C1	C5	110.840
H3	C1	H4	108.632	H3	C1	C5	110.374
H4	C1	C5	109.694	C5	C16	C8	117.643
C5	C16	C17	123.504	H6	C5	H7	108.257
H6	C5	C16	109.283	H7	C5	C16	110.696
C8	C16	C17	118.853	H9	C8	H10	107.788
H9	C8	H11	107.813	H9	C8	C16	110.601
H10	C8	H11	107.945	H10	C8	C16	111.559
H11	C8	C16	110.984	C12	C17	C16	125.804
C12	C17	H18	117.063	H13	C12	H14	107.600
H13	C12	H15	107.948	H13	C12	C17	111.453
H14	C12	H15	107.669	H14	C12	C17	110.653
H15	C12	C17	111.348	C16	C17	H18	117.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.469
2	H	0.158
3	H	0.159
4	H	0.162
5	C	-0.361
6	H	0.154
7	H	0.162
8	C	-0.532
9	H	0.165
10	H	0.166
11	H	0.162
12	C	-0.521
13	H	0.170
14	H	0.170
15	H	0.163
16	C	0.139
17	C	-0.183
18	H	0.137

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

	x	y	z	Total
	0.112	-0.129	0.019	0.172
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.462	0.294	0.598
y	0.294	-39.290	-0.659
z	0.598	-0.659	-40.608

Traceless
	x	y	z
x	1.487	0.294	0.598
y	0.294	0.245	-0.659
z	0.598	-0.659	-1.732

Polar
3z²-r²	-3.464
x²-y²	0.828
xy	0.294
xz	0.598
yz	-0.659

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

	x	y	z
x	11.721	0.248	0.587
y	0.248	9.300	-0.286
z	0.587	-0.286	7.353

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

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: M06-2X/6-31G*

States and conformations

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