CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-235.779075
Energy at 298.15K	-235.791133
Nuclear repulsion energy	237.963737

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3037	47.39
2	A	3134	3024	21.64
3	A	3130	3020	28.49
4	A	3128	3019	3.06
5	A	3124	3015	33.71
6	A	3091	2983	10.65
7	A	3086	2978	7.48
8	A	3085	2977	34.40
9	A	3042	2936	30.57
10	A	3033	2927	30.13
11	A	3028	2922	45.87
12	A	3024	2918	29.42
13	A	1754	1693	0.50
14	A	1481	1429	8.37
15	A	1468	1417	4.54
16	A	1466	1415	4.16
17	A	1464	1413	7.74
18	A	1451	1400	4.67
19	A	1448	1397	6.38
20	A	1443	1392	2.23
21	A	1397	1349	1.48
22	A	1390	1341	2.24
23	A	1384	1336	3.26
24	A	1369	1321	0.68
25	A	1318	1272	5.19
26	A	1286	1241	1.98
27	A	1227	1184	1.43
28	A	1135	1096	6.17
29	A	1092	1053	2.64
30	A	1073	1035	2.55
31	A	1045	1009	0.12
32	A	1039	1003	3.18
33	A	1011	975	1.92
34	A	1005	970	9.76
35	A	922	890	5.64
36	A	836	806	10.48
37	A	788	761	1.75
38	A	752	725	0.97
39	A	565	546	3.10
40	A	522	503	2.97
41	A	391	377	0.41
42	A	297	287	0.33
43	A	268	259	1.20
44	A	238	230	1.13
45	A	217	210	0.05
46	A	173	167	1.10
47	A	135	131	0.28
48	A	49	47	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35975.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34716.1 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 B3PW91/cc-pVDZ

A	B	C
0.13557	0.09052	0.06095

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.702	-1.275	-0.436
H2	2.388	-0.557	-0.913
H3	2.315	-2.085	-0.010
H4	1.072	-1.707	-1.230
C5	0.843	-0.609	0.645
H6	1.504	-0.235	1.448
H7	0.200	-1.370	1.114
C8	0.747	1.839	-0.064
H9	0.097	2.622	-0.482
H10	1.155	2.208	0.893
H11	1.609	1.719	-0.743
C12	-2.196	-0.743	-0.035
H13	-3.056	-0.527	0.623
H14	-2.622	-1.018	-1.017
H15	-1.684	-1.631	0.362
C16	0.009	0.541	0.129
C17	-1.302	0.451	-0.158
H18	-1.792	1.358	-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		1.1017	1.1017	1.1015	1.5328	2.1608	2.1600	3.2781	4.2144	3.7676	3.0109	3.9544	4.9310	4.3695	3.4962	2.5462	3.4749	4.3761
H2	1.1017		1.7761	1.7763	2.1950	2.5411	3.0913	3.0257	3.9423	3.5253	2.4117	4.6715	5.6567	5.0319	4.3997	2.8202	3.8989	4.6142
H3	1.1017	1.7761		1.7821	2.1850	2.4913	2.4991	4.2261	5.2246	4.5376	3.9377	4.7064	5.6276	5.1496	4.0413	3.4978	4.4193	5.3849
H4	1.1015	1.7763	1.7821		2.1844	3.0857	2.5230	3.7466	4.4996	4.4541	3.5016	3.6104	4.6756	3.7629	3.1829	2.8338	3.3819	4.2523
C5	1.5328	2.1950	2.1850	2.1844		1.1052	1.1008	2.5509	3.5022	2.8452	2.8169	3.1170	3.8994	3.8637	2.7398	1.5116	2.5230	3.4931
H6	2.1608	2.5411	2.4913	3.0857	1.1052		1.7607	2.6757	3.7231	2.5287	2.9372	4.0183	4.6427	4.8685	3.6452	2.1388	3.3040	4.1623
H7	2.1600	3.0913	2.4991	2.5230	1.1008	1.7607		3.4624	4.3005	3.7099	3.8701	2.7306	3.3989	3.5532	2.0452	2.1589	2.6811	3.7586
C8	3.2781	3.0257	4.2261	3.7466	2.5509	2.6757	3.4624		1.0998	1.1046	1.1038	3.9159	4.5317	4.5183	4.2580	1.5054	2.4766	2.6269
H9	4.2144	3.9423	5.2246	4.4996	3.5022	3.7231	4.3005	1.0998		1.7840	1.7805	4.0969	4.5913	4.5741	4.6870	2.1701	2.6030	2.2738
H10	3.7676	3.5253	4.5376	4.4541	2.8452	2.5287	3.7099	1.1046	1.7840		1.7674	4.5613	5.0287	5.3213	4.8039	2.1621	3.1982	3.3833
H11	3.0109	2.4117	3.9377	3.5016	2.8169	2.9372	3.8701	1.1038	1.7805	1.7674		4.5876	5.3550	5.0460	4.8254	2.1698	3.2286	3.4271
C12	3.9544	4.6715	4.7064	3.6104	3.1170	4.0183	2.7306	3.9159	4.0969	4.5613	4.5876		1.1041	1.1042	1.0989	2.5576	1.4972	2.1971
H13	4.9310	5.6567	5.6276	4.6756	3.8994	4.6427	3.3989	4.5317	4.5913	5.0287	5.3550	1.1041		1.7659	1.7801	3.2833	2.1550	2.5473
H14	4.3695	5.0319	5.1496	3.7629	3.8637	4.8685	3.5532	4.5183	4.5741	5.3213	5.0460	1.1042	1.7659		1.7762	3.2654	2.1531	2.5622
H15	3.4962	4.3997	4.0413	3.1829	2.7398	3.6452	2.0452	4.2580	4.6870	4.8039	4.8254	1.0989	1.7801	1.7762		2.7637	2.1791	3.1218
C16	2.5462	2.8202	3.4978	2.8338	1.5116	2.1388	2.1589	1.5054	2.1701	2.1621	2.1698	2.5576	3.2833	3.2654	2.7637		1.3447	2.0859
C17	3.4749	3.8989	4.4193	3.3819	2.5230	3.3040	2.6811	2.4766	2.6030	3.1982	3.2286	1.4972	2.1550	2.1531	2.1791	1.3447		1.0978
H18	4.3761	4.6142	5.3849	4.2523	3.4931	4.1623	3.7586	2.6269	2.2738	3.3833	3.4271	2.1971	2.5473	2.5622	3.1218	2.0859	1.0978

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	108.914	C1	C5	H7	109.103
C1	C5	C16	113.515	H2	C1	H3	107.429
H2	C1	H4	107.461	H2	C1	C5	111.809
H3	C1	H4	107.965	H3	C1	C5	111.014
H4	C1	C5	110.977	C5	C16	C8	115.447
C5	C16	C17	123.983	H6	C5	H7	105.903
H6	C5	C16	108.643	H7	C5	C16	110.470
C8	C16	C17	120.569	H9	C8	H10	108.058
H9	C8	H11	107.804	H9	C8	C16	111.873
H10	C8	H11	106.323	H10	C8	C16	110.936
H11	C8	C16	111.602	C12	C17	C16	128.227
C12	C17	H18	114.838	H13	C12	H14	106.196
H13	C12	H15	107.806	H13	C12	C17	110.974
H14	C12	H15	107.460	H14	C12	C17	110.821
H15	C12	C17	113.257	C16	C17	H18	116.935

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.080
2	H	0.043
3	H	0.038
4	H	0.046
5	C	-0.047
6	H	0.031
7	H	0.031
8	C	-0.005
9	H	0.034
10	H	0.050
11	H	0.047
12	C	-0.035
13	H	0.053
14	H	0.054
15	H	0.037
16	C	-0.188
17	C	-0.101
18	H	-0.007

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

	x	y	z	Total
	0.129	-0.151	0.040	0.202
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.388	0.394	0.687
y	0.394	-39.092	-0.521
z	0.687	-0.521	-40.568

Traceless
	x	y	z
x	1.442	0.394	0.687
y	0.394	0.386	-0.521
z	0.687	-0.521	-1.828

Polar
3z²-r²	-3.655
x²-y²	0.704
xy	0.394
xz	0.687
yz	-0.521

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	210.983
(<r²>)^1/2	14.525

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

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

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