CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-235.594348
Energy at 298.15K	-235.606419
HF Energy	-235.594348
Nuclear repulsion energy	238.723662

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3020	56.13
2	A	3147	3005	12.31
3	A	3145	3003	23.37
4	A	3144	3002	21.81
5	A	3140	2998	37.17
6	A	3107	2967	10.10
7	A	3101	2961	11.80
8	A	3099	2959	29.71
9	A	3059	2920	33.96
10	A	3051	2913	28.76
11	A	3046	2908	48.45
12	A	3040	2902	33.34
13	A	1760	1680	0.91
14	A	1512	1444	13.88
15	A	1501	1433	7.01
16	A	1500	1432	2.56
17	A	1497	1429	11.39
18	A	1483	1416	5.28
19	A	1481	1414	9.89
20	A	1476	1409	2.81
21	A	1419	1355	1.81
22	A	1415	1351	6.50
23	A	1408	1345	7.36
24	A	1388	1325	1.01
25	A	1334	1274	3.22
26	A	1297	1238	1.70
27	A	1236	1181	1.53
28	A	1144	1093	4.98
29	A	1103	1053	3.60
30	A	1081	1032	2.44
31	A	1059	1011	0.88
32	A	1052	1005	3.18
33	A	1019	973	6.67
34	A	1014	968	2.96
35	A	931	889	6.30
36	A	838	801	16.77
37	A	793	757	1.58
38	A	756	721	0.96
39	A	569	543	4.13
40	A	523	500	2.80
41	A	396	378	0.39
42	A	303	290	0.37
43	A	270	258	1.57
44	A	240	229	1.33
45	A	218	208	0.08
46	A	176	168	1.37
47	A	127	121	0.38
48	A	46	44	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36303.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 34662.6 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 HSEh1PBE/6-31+G**

A	B	C
0.13541	0.09162	0.06148

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.875	-1.079	-0.399
H2	2.586	-0.256	-0.487
H3	2.413	-1.963	-0.045
H4	1.463	-1.295	-1.387
C5	0.738	-0.718	0.574
H6	1.169	-0.526	1.565
H7	0.074	-1.576	0.653
C8	0.737	1.756	-0.001
H9	0.311	2.521	0.654
H10	1.788	1.634	0.267
H11	0.694	2.134	-1.026
C12	-2.225	-0.722	-0.074
H13	-2.265	-1.124	0.941
H14	-3.245	-0.456	-0.362
H15	-1.891	-1.523	-0.741
C16	-0.013	0.479	0.129
C17	-1.333	0.461	-0.156
H18	-1.770	1.369	-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		1.0907	1.0943	1.0924	1.5392	2.1583	2.1440	3.0804	4.0636	2.7946	3.4798	4.1286	4.3516	5.1575	3.8073	2.5034	3.5667	4.3907
H2	1.0907		1.7721	1.7746	2.1804	2.5080	3.0581	2.7756	3.7670	2.1861	3.0953	4.8512	5.1307	5.8352	4.6593	2.7698	3.9975	4.6487
H3	1.0943	1.7721		1.7752	2.1771	2.4908	2.4716	4.0799	5.0017	3.6646	4.5503	4.8019	4.8539	5.8637	4.3821	3.4465	4.4637	5.3644
H4	1.0924	1.7746	1.7752		2.1690	3.0643	2.4837	3.4286	4.4784	3.3795	3.5324	3.9567	4.3985	4.8902	3.4230	2.7606	3.5235	4.2887
C5	1.5392	2.1804	2.1771	2.1690		1.0972	1.0880	2.5400	3.2681	2.5938	3.2705	3.0336	3.0526	4.0999	3.0478	1.4813	2.4928	3.4244
H6	2.1583	2.5080	2.4908	3.0643	1.0972		1.7706	2.8010	3.2936	2.5942	3.7432	3.7746	3.5413	4.8169	3.9591	2.1137	3.1934	4.0437
H7	2.1440	3.0581	2.4716	2.4837	1.0880	1.7706		3.4596	4.1041	3.6593	4.1190	2.5582	2.3995	3.6466	2.4094	2.1222	2.6048	3.6502
C8	3.0804	2.7756	4.0799	3.4286	2.5400	2.8010	3.4596		1.0939	1.0919	1.0931	3.8622	4.2653	4.5689	4.2663	1.4866	2.4459	2.5780
H9	4.0636	3.7670	5.0017	4.4784	3.2681	3.2936	4.1041	1.0939		1.7655	1.7668	4.1811	4.4730	4.7482	4.8116	2.1339	2.7575	2.6293
H10	2.7946	2.1861	3.6646	3.3795	2.5938	2.5942	3.6593	1.0919	1.7655		1.7662	4.6660	4.9484	5.4857	4.9513	2.1439	3.3606	3.6419
H11	3.4798	3.0953	4.5503	3.5324	3.2705	3.7432	4.1190	1.0931	1.7668	1.7662		4.1932	4.8209	4.7605	4.4872	2.1385	2.7680	2.6396
C12	4.1286	4.8512	4.8019	3.9567	3.0336	3.7746	2.5582	3.8622	4.1811	4.6660	4.1932		1.0929	1.0921	1.0948	2.5253	1.4843	2.1755
H13	4.3516	5.1307	4.8539	4.3985	3.0526	3.5413	2.3995	4.2653	4.4730	4.9484	4.8209	1.0929		1.7624	1.7688	2.8811	2.1419	2.9056
H14	5.1575	5.8352	5.8637	4.8902	4.0999	4.8169	3.6466	4.5689	4.7482	5.4857	4.7605	1.0921	1.7624		1.7646	3.4001	2.1307	2.3492
H15	3.8073	4.6593	4.3821	3.4230	3.0478	3.9591	2.4094	4.2663	4.8116	4.9513	4.4872	1.0948	1.7688	1.7646		2.8792	2.1426	2.9076
C16	2.5034	2.7698	3.4465	2.7606	1.4813	2.1137	2.1222	1.4866	2.1339	2.1439	2.1385	2.5253	2.8811	3.4001	2.8792		1.3507	2.0574
C17	3.5667	3.9975	4.4637	3.5235	2.4928	3.1934	2.6048	2.4459	2.7575	3.3606	2.7680	1.4843	2.1419	2.1307	2.1426	1.3507		1.0537
H18	4.3907	4.6487	5.3644	4.2887	3.4244	4.0437	3.6502	2.5780	2.6293	3.6419	2.6396	2.1755	2.9056	2.3492	2.9076	2.0574	1.0537

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	108.747	C1	C5	H7	108.164
C1	C5	C16	111.944	H2	C1	H3	108.391
H2	C1	H4	108.755	H2	C1	C5	110.855
H3	C1	H4	108.550	H3	C1	C5	110.379
H4	C1	C5	109.853	C5	C16	C8	117.702
C5	C16	C17	123.279	H6	C5	H7	108.241
H6	C5	C16	109.213	H7	C5	C16	110.444
C8	C16	C17	119.018	H9	C8	H10	107.746
H9	C8	H11	107.770	H9	C8	C16	110.644
H10	C8	H11	107.868	H10	C8	C16	111.581
H11	C8	C16	111.071	C12	C17	C16	125.880
C12	C17	H18	116.983	H13	C12	H14	107.523
H13	C12	H15	107.901	H13	C12	C17	111.522
H14	C12	H15	107.588	H14	C12	C17	110.663
H15	C12	C17	111.462	C16	C17	H18	117.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.643
2	H	0.159
3	H	0.163
4	H	0.170
5	C	-0.134
6	H	0.158
7	H	0.148
8	C	-0.694
9	H	0.163
10	H	0.171
11	H	0.164
12	C	-0.748
13	H	0.173
14	H	0.174
15	H	0.154
16	C	0.385
17	C	-0.098
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
	0.133	-0.165	0.046	0.217
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.983	0.360	0.752
y	0.360	-39.654	-0.615
z	0.752	-0.615	-41.289

Traceless
	x	y	z
x	1.488	0.360	0.752
y	0.360	0.482	-0.615
z	0.752	-0.615	-1.970

Polar
3z²-r²	-3.940
x²-y²	0.671
xy	0.360
xz	0.752
yz	-0.615

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

	x	y	z
x	13.256	0.332	0.529
y	0.332	10.462	-0.094
z	0.529	-0.094	8.705

<r²> (average value of r²) Å²

<r²>	209.882
(<r²>)^1/2	14.487

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

using model chemistry: HSEh1PBE/6-31+G**

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: HSEh1PBE/6-31+G**

States and conformations

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