CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-235.939995
Energy at 298.15K	-235.952077
HF Energy	-235.939995
Nuclear repulsion energy	238.434187

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3017	59.70
2	A	3108	3000	4.51
3	A	3102	2995	28.81
4	A	3100	2993	33.22
5	A	3093	2986	40.07
6	A	3071	2964	6.39
7	A	3054	2948	20.85
8	A	3052	2947	31.43
9	A	3032	2927	29.63
10	A	3020	2916	26.83
11	A	3017	2912	54.17
12	A	3012	2908	21.85
13	A	1731	1671	0.76
14	A	1517	1465	11.59
15	A	1504	1452	3.10
16	A	1502	1450	5.74
17	A	1501	1449	8.08
18	A	1489	1437	5.47
19	A	1486	1435	7.05
20	A	1481	1430	3.24
21	A	1421	1372	2.01
22	A	1420	1371	2.86
23	A	1414	1365	5.50
24	A	1389	1341	1.77
25	A	1345	1298	3.16
26	A	1302	1257	1.33
27	A	1228	1186	2.05
28	A	1139	1099	4.54
29	A	1103	1065	3.47
30	A	1071	1034	2.28
31	A	1067	1030	1.59
32	A	1052	1016	4.05
33	A	1019	983	5.63
34	A	997	962	0.88
35	A	923	891	5.70
36	A	842	813	14.30
37	A	797	770	1.39
38	A	742	716	0.67
39	A	569	550	3.84
40	A	525	507	2.35
41	A	397	383	0.37
42	A	304	294	0.32
43	A	270	260	1.29
44	A	239	231	1.32
45	A	212	205	0.07
46	A	172	166	0.99
47	A	124	120	0.30
48	A	50	48	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36063.8 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 34816.0 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 B3LYP/TZVP

A	B	C
0.13513	0.09102	0.06109

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.887	-1.072	-0.398
H2	2.593	-0.248	-0.488
H3	2.429	-1.951	-0.039
H4	1.480	-1.294	-1.384
C5	0.745	-0.713	0.574
H6	1.173	-0.516	1.563
H7	0.089	-1.574	0.654
C8	0.721	1.760	-0.003
H9	0.291	2.521	0.652
H10	1.772	1.648	0.265
H11	0.675	2.137	-1.026
C12	-2.225	-0.730	-0.075
H13	-2.265	-1.134	0.938
H14	-3.242	-0.465	-0.363
H15	-1.890	-1.530	-0.741
C16	-0.017	0.477	0.129
C17	-1.334	0.453	-0.155
H18	-1.772	1.354	-0.463

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0885	1.0927	1.0906	1.5424	2.1589	2.1433	3.0880	4.0695	2.8016	3.4876	4.1387	4.3623	5.1655	3.8209	2.5101	3.5718	4.3911
H2	1.0885		1.7688	1.7714	2.1820	2.5086	3.0553	2.7876	3.7773	2.1988	3.1075	4.8592	5.1398	5.8406	4.6699	2.7776	4.0024	4.6498
H3	1.0927	1.7688		1.7720	2.1784	2.4903	2.4695	4.0851	5.0048	3.6709	4.5565	4.8107	4.8634	5.8713	4.3959	3.4499	4.4660	5.3619
H4	1.0906	1.7714	1.7720		2.1711	3.0633	2.4836	3.4373	4.4856	3.3856	3.5430	3.9691	4.4092	4.9017	3.4389	2.7687	3.5323	4.2940
C5	1.5424	2.1820	2.1784	2.1711		1.0953	1.0854	2.5395	3.2666	2.5932	3.2693	3.0392	3.0605	4.1030	3.0562	1.4811	2.4919	3.4180
H6	2.1589	2.5086	2.4903	3.0633	1.0953		1.7666	2.7991	3.2910	2.5933	3.7401	3.7779	3.5487	4.8176	3.9650	2.1114	3.1898	4.0345
H7	2.1433	3.0553	2.4695	2.4836	1.0854	1.7666		3.4567	4.1002	3.6560	4.1159	2.5680	2.4113	3.6553	2.4220	2.1201	2.6051	3.6451
C8	3.0880	2.7876	4.0851	3.4373	2.5395	2.7991	3.4567		1.0925	1.0899	1.0916	3.8584	4.2636	4.5598	4.2652	1.4859	2.4405	2.5680
H9	4.0695	3.7773	5.0048	4.4856	3.2666	3.2910	4.1002	1.0925		1.7625	1.7640	4.1748	4.4690	4.7362	4.8074	2.1324	2.7514	2.6196
H10	2.8016	2.1988	3.6709	3.3856	2.5932	2.5933	3.6560	1.0899	1.7625		1.7632	4.6631	4.9485	5.4773	4.9521	2.1419	3.3541	3.6300
H11	3.4876	3.1075	4.5565	3.5430	3.2693	3.7401	4.1159	1.0916	1.7640	1.7632		4.1875	4.8166	4.7491	4.4844	2.1370	2.7621	2.6301
C12	4.1387	4.8592	4.8107	3.9691	3.0392	3.7779	2.5680	3.8584	4.1748	4.6631	4.1875		1.0910	1.0907	1.0930	2.5249	1.4833	2.1683
H13	4.3623	5.1398	4.8634	4.4092	3.0605	3.5487	2.4113	4.2636	4.4690	4.9485	4.8166	1.0910		1.7597	1.7655	2.8820	2.1401	2.8977
H14	5.1655	5.8406	5.8713	4.9017	4.1030	4.8176	3.6553	4.5598	4.7362	5.4773	4.7491	1.0907	1.7597		1.7620	3.3963	2.1279	2.3410
H15	3.8209	4.6699	4.3959	3.4389	3.0562	3.9650	2.4220	4.2652	4.8074	4.9521	4.4844	1.0930	1.7655	1.7620		2.8803	2.1410	2.8999
C16	2.5101	2.7776	3.4499	2.7687	1.4811	2.1114	2.1201	1.4859	2.1324	2.1419	2.1370	2.5249	2.8820	3.3963	2.8803		1.3476	2.0498
C17	3.5718	4.0024	4.4660	3.5323	2.4919	3.1898	2.6051	2.4405	2.7514	3.3541	2.7621	1.4833	2.1401	2.1279	2.1410	1.3476		1.0487
H18	4.3911	4.6498	5.3619	4.2940	3.4180	4.0345	3.6451	2.5680	2.6196	3.6300	2.6301	2.1683	2.8977	2.3410	2.8999	2.0498	1.0487

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	108.682	C1	C5	H7	108.033
C1	C5	C16	112.222	H2	C1	H3	108.372
H2	C1	H4	108.757	H2	C1	C5	110.888
H3	C1	H4	108.507	H3	C1	C5	110.353
H4	C1	C5	109.903	C5	C16	C8	117.722
C5	C16	C17	123.438	H6	C5	H7	108.208
H6	C5	C16	109.157	H7	C5	C16	110.442
C8	C16	C17	118.839	H9	C8	H10	107.729
H9	C8	H11	107.743	H9	C8	C16	110.661
H10	C8	H11	107.855	H10	C8	C16	111.598
H11	C8	C16	111.093	C12	C17	C16	126.159
C12	C17	H18	116.779	H13	C12	H14	107.522
H13	C12	H15	107.874	H13	C12	C17	111.565
H14	C12	H15	107.584	H14	C12	C17	110.599
H15	C12	C17	111.512	C16	C17	H18	117.062

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.356
2	H	0.111
3	H	0.122
4	H	0.115
5	C	-0.222
6	H	0.113
7	H	0.127
8	C	-0.399
9	H	0.121
10	H	0.123
11	H	0.120
12	C	-0.377
13	H	0.122
14	H	0.124
15	H	0.119
16	C	0.028
17	C	-0.095
18	H	0.106

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

	x	y	z	Total
	0.121	-0.156	0.052	0.205
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.516	0.318	0.716
y	0.318	-40.049	-0.592
z	0.716	-0.592	-41.512

Traceless
	x	y	z
x	1.264	0.318	0.716
y	0.318	0.465	-0.592
z	0.716	-0.592	-1.729

Polar
3z²-r²	-3.459
x²-y²	0.533
xy	0.318
xz	0.716
yz	-0.592

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

	x	y	z
x	13.488	0.388	0.533
y	0.388	10.665	-0.078
z	0.533	-0.078	8.782

<r²> (average value of r²) Å²

<r²>	211.074
(<r²>)^1/2	14.528

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

using model chemistry: B3LYP/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: B3LYP/TZVP

States and conformations

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