CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-234.576542
Energy at 298.15K	-234.588714
Nuclear repulsion energy	237.780814

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3033	51.62
2	A	3129	3019	32.44
3	A	3124	3014	8.08
4	A	3117	3007	8.95
5	A	3115	3006	41.08
6	A	3094	2985	5.18
7	A	3075	2967	28.28
8	A	3070	2962	23.19
9	A	3053	2946	23.59
10	A	3046	2939	22.51
11	A	3034	2927	37.09
12	A	3032	2925	17.49
13	A	1742	1681	0.31
14	A	1574	1519	13.87
15	A	1569	1514	7.72
16	A	1565	1511	3.84
17	A	1561	1506	3.49
18	A	1557	1502	6.31
19	A	1550	1496	9.29
20	A	1541	1487	0.37
21	A	1466	1415	3.33
22	A	1462	1411	5.35
23	A	1455	1404	6.84
24	A	1417	1367	2.95
25	A	1370	1322	1.04
26	A	1335	1288	1.74
27	A	1236	1192	1.30
28	A	1157	1116	2.33
29	A	1129	1090	5.81
30	A	1102	1063	0.42
31	A	1093	1055	4.80
32	A	1080	1042	13.83
33	A	1030	994	2.08
34	A	988	953	1.20
35	A	932	899	6.05
36	A	854	824	15.44
37	A	815	786	3.26
38	A	738	712	1.05
39	A	572	552	3.71
40	A	529	510	2.97
41	A	397	383	0.51
42	A	309	298	0.39
43	A	268	259	1.03
44	A	243	235	1.62
45	A	223	215	0.13
46	A	179	173	1.14
47	A	125	120	0.25
48	A	60	57	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36624.5 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35339.0 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/3-21G

A	B	C
0.13435	0.09085	0.06119

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.648	-1.315	-0.455
H2	2.317	-0.598	-0.944
H3	2.258	-2.130	-0.049
H4	0.972	-1.725	-1.212
C5	0.832	-0.625	0.671
H6	1.523	-0.257	1.441
H7	0.182	-1.366	1.146
C8	0.807	1.826	-0.067
H9	0.182	2.614	-0.499
H10	1.208	2.186	0.890
H11	1.661	1.658	-0.737
C12	-2.210	-0.705	-0.030
H13	-1.716	-1.564	0.430
H14	-3.085	-0.445	0.580
H15	-2.585	-1.017	-1.015
C16	0.017	0.544	0.137
C17	-1.287	0.484	-0.167
H18	-1.760	1.382	-0.563

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0951	1.0959	1.0947	1.5521	2.1745	2.1716	3.2746	4.1937	3.7757	2.9863	3.9290	3.4879	4.9227	4.2805	2.5434	3.4542	4.3471
H2	1.0951		1.7751	1.7744	2.1941	2.5370	3.0849	2.9880	3.8828	3.5138	2.3594	4.6191	4.3688	5.6150	4.9201	2.7868	3.8420	4.5480
H3	1.0959	1.7751		1.7800	2.1944	2.5036	2.5137	4.2137	5.1978	4.5396	3.8962	4.6894	4.0425	5.6373	5.0620	3.4941	4.4055	5.3607
H4	1.0947	1.7744	1.7800		2.1847	3.0814	2.5126	3.7350	4.4681	4.4464	3.4855	3.5445	3.1542	4.6165	3.6325	2.8078	3.3280	4.1880
C5	1.5521	2.1941	2.1944	2.1847		1.0983	1.0944	2.5600	3.5048	2.8445	2.8075	3.1222	2.7262	3.9220	3.8298	1.5220	2.5333	3.5022
H6	2.1745	2.5370	2.5036	3.0814	1.0983		1.7650	2.6689	3.7149	2.5232	2.9028	4.0368	3.6363	4.6912	4.8456	2.1468	3.3201	4.1800
H7	2.1716	3.0849	2.5137	2.5126	1.0944	1.7650		3.4720	4.3073	3.7062	3.8576	2.7465	2.0387	3.4415	3.5282	2.1672	2.7026	3.7744
C8	3.2746	2.9880	4.2137	3.7350	2.5600	2.6689	3.4720		1.0945	1.0985	1.0980	3.9380	4.2556	4.5529	4.5263	1.5197	2.4890	2.6515
H9	4.1937	3.8828	5.1978	4.4681	3.5048	3.7149	4.3073	1.0945		1.7794	1.7765	4.1180	4.6829	4.6048	4.5947	2.1718	2.6091	2.3008
H10	3.7757	3.5138	4.5396	4.4464	2.8445	2.5232	3.7062	1.0985	1.7794		1.7691	4.5700	4.7779	5.0451	5.3175	2.1637	3.1997	3.4010
H11	2.9863	2.3594	3.8962	3.4855	2.8075	2.9028	3.8576	1.0980	1.7765	1.7691		4.5896	4.8116	5.3558	5.0262	2.1698	3.2236	3.4359
C12	3.9290	4.6191	4.6894	3.5445	3.1222	4.0368	2.7465	3.9380	4.1180	4.5700	4.5896		1.0929	1.0983	1.0988	2.5583	1.5111	2.2003
H13	3.4879	4.3688	4.0425	3.1542	2.7262	3.6363	2.0387	4.2556	4.6829	4.7779	4.8116	1.0929		1.7744	1.7722	2.7450	2.1761	3.1096
H14	4.9227	5.6150	5.6373	4.6165	3.9220	4.6912	3.4415	4.5529	4.6048	5.0451	5.3558	1.0983	1.7744		1.7664	3.2859	2.1578	2.5308
H15	4.2805	4.9201	5.0620	3.6325	3.8298	4.8456	3.5282	4.5263	4.5947	5.3175	5.0262	1.0988	1.7722	1.7664		3.2454	2.1582	2.5770
C16	2.5434	2.7868	3.4941	2.8078	1.5220	2.1468	2.1672	1.5197	2.1718	2.1637	2.1698	2.5583	2.7450	3.2859	3.2454		1.3395	2.0849
C17	3.4542	3.8420	4.4055	3.3280	2.5333	3.3201	2.7026	2.4890	2.6091	3.1997	3.2236	1.5111	2.1761	2.1578	2.1582	1.3395		1.0899
H18	4.3471	4.5480	5.3607	4.1880	3.5022	4.1800	3.7744	2.6515	2.3008	3.4010	3.4359	2.2003	3.1096	2.5308	2.5770	2.0849	1.0899

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	109.058	C1	C5	H7	109.060
C1	C5	C16	111.650	H2	C1	H3	108.224
H2	C1	H4	108.251	H2	C1	C5	110.782
H3	C1	H4	108.696	H3	C1	C5	110.750
H4	C1	C5	110.063	C5	C16	C8	114.621
C5	C16	C17	124.456	H6	C5	H7	107.213
H6	C5	C16	108.952	H7	C5	C16	110.791
C8	C16	C17	120.910	H9	C8	H10	108.463
H9	C8	H11	108.251	H9	C8	C16	111.319
H10	C8	H11	107.304	H10	C8	C16	110.428
H11	C8	C16	110.943	C12	C17	C16	127.552
C12	C17	H18	114.579	H13	C12	H14	108.152
H13	C12	H15	107.922	H13	C12	C17	112.384
H14	C12	H15	107.031	H14	C12	C17	110.577
H15	C12	C17	110.577	C16	C17	H18	117.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.543	-0.279
2	H	0.189	0.083
3	H	0.184	0.066
4	H	0.195	0.090
5	C	-0.440	0.083
6	H	0.192	0.036
7	H	0.197	0.021
8	C	-0.588	-0.438
9	H	0.192	0.123
10	H	0.195	0.138
11	H	0.197	0.144
12	C	-0.609	-0.392
13	H	0.197	0.135
14	H	0.198	0.116
15	H	0.199	0.127
16	C	0.046	-0.072
17	C	-0.169	-0.116
18	H	0.168	0.135

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

	x	y	z	Total
	0.131	-0.129	-0.005	0.184
CHELPG
AIM
ESP	0.129	-0.130	-0.024	0.185

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.428	0.433	0.714
y	0.433	-39.014	-0.668
z	0.714	-0.668	-40.864

Traceless
	x	y	z
x	1.511	0.433	0.714
y	0.433	0.632	-0.668
z	0.714	-0.668	-2.142

Polar
3z²-r²	-4.285
x²-y²	0.586
xy	0.433
xz	0.714
yz	-0.668

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

	x	y	z
x	11.469	0.323	0.692
y	0.323	8.825	-0.241
z	0.692	-0.241	6.813

<r²> (average value of r²) Å²

<r²>	210.575
(<r²>)^1/2	14.511

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

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

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