CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-235.700331
Energy at 298.15K	-235.712237
HF Energy	-235.700331
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3024	73.42
2	A	3071	3011	55.58
3	A	3068	3007	13.08
4	A	3065	3004	5.78
5	A	3062	3002	52.52
6	A	3027	2968	15.42
7	A	3014	2955	8.47
8	A	3013	2954	62.58
9	A	2989	2931	34.61
10	A	2980	2922	37.14
11	A	2969	2911	49.64
12	A	2965	2906	42.52
13	A	1712	1678	0.22
14	A	1515	1485	6.57
15	A	1502	1472	1.33
16	A	1500	1471	6.11
17	A	1498	1468	4.05
18	A	1485	1456	2.12
19	A	1482	1453	7.76
20	A	1478	1449	0.39
21	A	1415	1388	1.26
22	A	1411	1383	0.81
23	A	1402	1375	1.50
24	A	1371	1344	2.97
25	A	1327	1301	5.37
26	A	1286	1261	1.71
27	A	1213	1190	2.24
28	A	1128	1106	2.99
29	A	1089	1068	3.07
30	A	1064	1044	2.85
31	A	1049	1029	2.27
32	A	1037	1017	3.57
33	A	1011	991	7.00
34	A	989	969	1.16
35	A	917	899	5.42
36	A	817	801	11.31
37	A	786	771	1.58
38	A	736	722	0.91
39	A	558	547	1.84
40	A	515	505	2.71
41	A	390	382	0.36
42	A	304	298	0.32
43	A	263	258	0.92
44	A	225	221	0.99
45	A	207	202	0.04
46	A	178	175	1.04
47	A	118	116	0.23
48	A	41	41	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35663.4 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 34964.4 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 B97D3/6-31G*

A	B	C
0.12928	0.09436	0.06170

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	-1.420	-0.455
H2	2.174	-0.788	-1.071
H3	2.127	-2.240	-0.044
H4	0.756	-1.854	-1.117
C5	0.853	-0.604	0.672
H6	1.635	-0.230	1.354
H7	0.217	-1.271	1.272
C8	0.847	1.837	-0.093
H9	0.236	2.628	-0.551
H10	1.257	2.226	0.854
H11	1.712	1.653	-0.753
C12	-2.185	-0.666	-0.011
H13	-3.055	-0.413	0.617
H14	-2.588	-0.971	-0.992
H15	-1.695	-1.543	0.430
C16	0.053	0.571	0.138
C17	-1.261	0.512	-0.157
H18	-1.730	1.417	-0.561

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.1000	1.1005	1.0994	1.5423	2.1683	2.1672	3.3458	4.2479	3.8829	3.0937	3.8052	4.8045	4.1658	3.3351	2.5427	3.3983	4.3138
H2	1.1000		1.7788	1.7752	2.1948	2.5459	3.0907	3.1001	3.9621	3.6920	2.5046	4.4878	5.5081	4.7667	4.2184	2.7944	3.7851	4.5123
H3	1.1005	1.7788		1.7835	2.1942	2.4977	2.5143	4.2740	5.2471	4.6376	3.9785	4.5907	5.5351	4.9745	3.9142	3.4984	4.3667	5.3399
H4	1.0994	1.7752	1.7835		2.1851	3.0851	2.5177	3.8323	4.5481	4.5594	3.6534	3.3592	4.4287	3.4611	2.9152	2.8206	3.2546	4.1458
C5	1.5423	2.1948	2.1942	2.1851		1.1029	1.0996	2.5582	3.5099	2.8641	2.8033	3.1142	3.9132	3.8397	2.7262	1.5180	2.5296	3.5029
H6	2.1683	2.5459	2.4977	3.0851	1.1029		1.7610	2.6432	3.7079	2.5338	2.8259	4.0796	4.7510	4.8872	3.6966	2.1491	3.3489	4.2064
H7	2.1672	3.0907	2.5143	2.5177	1.0996	1.7610		3.4524	4.3036	3.6717	3.8573	2.7892	3.4454	3.6169	2.1063	2.1689	2.7206	3.7905
C8	3.3458	3.1001	4.2740	3.8323	2.5582	2.6432	3.4524		1.0988	1.1036	1.1032	3.9325	4.5600	4.5270	4.2618	1.5117	2.4902	2.6520
H9	4.2479	3.9621	5.2471	4.5481	3.5099	3.7079	4.3036	1.0988		1.7831	1.7804	4.1235	4.6306	4.5962	4.7002	2.1767	2.6215	2.3089
H10	3.8829	3.6920	4.6376	4.5594	2.8641	2.5338	3.6717	1.1036	1.7831		1.7658	4.5783	5.0612	5.3308	4.8064	2.1676	3.2091	3.4029
H11	3.0937	2.5046	3.9785	3.6534	2.8033	2.8259	3.8573	1.1032	1.7804	1.7658		4.5946	5.3728	5.0429	4.8187	2.1710	3.2391	3.4547
C12	3.8052	4.4878	4.5907	3.3592	3.1142	4.0796	2.7892	3.9325	4.1235	4.5783	4.5946		1.1031	1.1034	1.0976	2.5621	1.5046	2.2016
H13	4.8045	5.5081	5.5351	4.4287	3.9132	4.7510	3.4454	4.5600	4.6306	5.0612	5.3728	1.1031		1.7662	1.7788	3.2958	2.1620	2.5480
H14	4.1658	4.7667	4.9745	3.4611	3.8397	4.8872	3.6169	4.5270	4.5962	5.3308	5.0429	1.1034	1.7662		1.7744	3.2613	2.1589	2.5737
H15	3.3351	4.2184	3.9142	2.9152	2.7262	3.6966	2.1063	4.2618	4.7002	4.8064	4.8187	1.0976	1.7788	1.7744		2.7594	2.1815	3.1218
C16	2.5427	2.7944	3.4984	2.8206	1.5180	2.1491	2.1689	1.5117	2.1767	2.1676	2.1710	2.5621	3.2958	3.2613	2.7594		1.3483	2.0935
C17	3.3983	3.7851	4.3667	3.2546	2.5296	3.3489	2.7206	2.4902	2.6215	3.2091	3.2391	1.5046	2.1620	2.1589	2.1815	1.3483		1.0959
H18	4.3138	4.5123	5.3399	4.1458	3.5029	4.2064	3.7905	2.6520	2.3089	3.4029	3.4547	2.2016	2.5480	2.5737	3.1218	2.0935	1.0959

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	108.973	C1	C5	H7	108.890
C1	C5	C16	112.867	H2	C1	H3	107.719
H2	C1	H4	107.670	H2	C1	C5	111.500
H3	C1	H4	108.212	H3	C1	C5	111.095
H4	C1	C5	110.499	C5	C16	C8	115.282
C5	C16	C17	124.049	H6	C5	H7	106.060
H6	C5	C16	108.967	H7	C5	C16	110.842
C8	C16	C17	120.657	H9	C8	H10	108.074
H9	C8	H11	107.792	H9	C8	C16	111.894
H10	C8	H11	106.367	H10	C8	C16	110.981
H11	C8	C16	111.490	C12	C17	C16	128.120
C12	C17	H18	114.581	H13	C12	H14	106.415
H13	C12	H15	107.834	H13	C12	C17	111.051
H14	C12	H15	107.455	H14	C12	C17	110.721
H15	C12	C17	113.064	C16	C17	H18	117.296

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.451
2	H	0.150
3	H	0.145
4	H	0.155
5	C	-0.336
6	H	0.139
7	H	0.147
8	C	-0.525
9	H	0.154
10	H	0.154
11	H	0.155
12	C	-0.499
13	H	0.156
14	H	0.158
15	H	0.156
16	C	0.188
17	C	-0.161
18	H	0.115

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

	x	y	z	Total
	0.119	-0.137	0.021	0.183
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.334	0.380	0.593
y	0.380	-39.023	-0.576
z	0.593	-0.576	-40.246

Traceless
	x	y	z
x	1.300	0.380	0.593
y	0.380	0.267	-0.576
z	0.593	-0.576	-1.567

Polar
3z²-r²	-3.135
x²-y²	0.689
xy	0.380
xz	0.593
yz	-0.576

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

	x	y	z
x	12.273	0.360	0.629
y	0.360	9.734	-0.272
z	0.629	-0.272	7.475

<r²> (average value of r²) Å²

<r²>	209.346
(<r²>)^1/2	14.469

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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