CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-234.492601
Energy at 298.15K	-234.505434
Nuclear repulsion energy	238.836336

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3034	26.91
2	A	3141	3013	32.54
3	A	3129	3002	2.06
4	A	3129	3002	37.63
5	A	3128	3001	25.80
6	A	3102	2977	7.00
7	A	3096	2970	14.41
8	A	3088	2962	25.37
9	A	3057	2933	22.37
10	A	3053	2929	25.05
11	A	3043	2919	18.79
12	A	3035	2912	23.59
13	A	1745	1674	1.47
14	A	1564	1501	10.04
15	A	1562	1498	5.83
16	A	1560	1496	8.52
17	A	1555	1492	13.37
18	A	1546	1483	5.80
19	A	1542	1480	9.77
20	A	1535	1473	4.93
21	A	1458	1399	4.44
22	A	1454	1395	7.83
23	A	1446	1388	9.38
24	A	1406	1349	1.62
25	A	1363	1307	0.15
26	A	1332	1278	1.18
27	A	1236	1186	0.21
28	A	1152	1105	2.95
29	A	1126	1080	8.89
30	A	1098	1054	4.06
31	A	1079	1035	9.64
32	A	1074	1030	3.21
33	A	1041	999	2.20
34	A	1003	962	0.31
35	A	950	911	2.51
36	A	839	805	21.45
37	A	815	782	5.82
38	A	754	723	0.57
39	A	576	553	5.13
40	A	536	514	1.53
41	A	387	371	0.57
42	A	284	272	0.10
43	A	269	258	1.30
44	A	238	228	1.77
45	A	217	208	0.25
46	A	178	171	0.99
47	A	68	65	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36573.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 35088.7 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 B3PW91/3-21G*

A	B	C
0.13464	0.09166	0.06165

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.547	-1.380	-0.453
H2	2.270	-0.706	-0.926
H3	2.093	-2.243	-0.054
H4	0.852	-1.731	-1.224
C5	0.773	-0.650	0.670
H6	1.480	-0.333	1.449
H7	0.064	-1.347	1.132
C8	0.890	1.802	-0.061
H9	0.309	2.619	-0.503
H10	1.294	2.145	0.903
H11	1.746	1.593	-0.718
C12	-2.180	-0.646	-0.024
H13	-2.273	-0.944	1.030
H14	-3.184	-0.411	-0.391
H15	-1.815	-1.517	-0.585
C16	0.041	0.565	0.131
C17	-1.259	0.546	-0.184
H18	-1.709	1.453	-0.587

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0959	1.0968	1.0956	1.5470	2.1725	2.1715	3.2729	4.1863	3.7849	2.9915	3.8228	4.1208	4.8301	3.3679	2.5281	3.4146	4.3179
H2	1.0959		1.7767	1.7751	2.1891	2.5309	3.0849	2.9907	3.8830	3.5248	2.3673	4.5410	4.9518	5.4886	4.1793	2.7751	3.8180	4.5396
H3	1.0968	1.7767		1.7811	2.1921	2.5070	2.5157	4.2206	5.1985	4.5616	3.9091	4.5619	4.6822	5.5968	4.0108	3.4828	4.3632	5.3293
H4	1.0956	1.7751	1.7811		2.1815	3.0811	2.5137	3.7195	4.4420	4.4424	3.4789	3.4359	3.9317	4.3271	2.7509	2.7860	3.2743	4.1347
C5	1.5470	2.1891	2.1921	2.1815		1.0994	1.0965	2.5613	3.5036	2.8521	2.8113	3.0332	3.0808	4.1039	3.0040	1.5167	2.5080	3.4872
H6	2.1725	2.5309	2.5070	3.0811	1.0994		1.7706	2.6805	3.7274	2.5435	2.9112	3.9579	3.8255	5.0151	4.0497	2.1475	3.3085	4.1839
H7	2.1715	3.0849	2.5157	2.5137	1.0965	1.7706		3.4673	4.2967	3.7087	3.8595	2.6197	2.3734	3.7080	2.5514	2.1579	2.6585	3.7334
C8	3.2729	2.9907	4.2206	3.7195	2.5613	2.6805	3.4673		1.0955	1.0994	1.0990	3.9268	4.3280	4.6481	4.3137	1.5127	2.4927	2.6746
H9	4.1863	3.8830	5.1985	4.4420	3.5036	3.7274	4.2967	1.0955		1.7808	1.7780	4.1333	4.6591	4.6253	4.6500	2.1664	2.6190	2.3322
H10	3.7849	3.5248	4.5616	4.4424	2.8521	2.5435	3.7087	1.0994	1.7808		1.7708	4.5510	4.7194	5.3155	5.0283	2.1584	3.2024	3.4226
H11	2.9915	2.3673	3.9091	3.4789	2.8113	2.9112	3.8595	1.0990	1.7780	1.7708		4.5722	5.0633	5.3315	4.7296	2.1641	3.2268	3.4597
C12	3.8228	4.5410	4.5619	3.4359	3.0332	3.9579	2.6197	3.9268	4.1333	4.5510	4.5722		1.0988	1.0951	1.0978	2.5347	1.5145	2.2236
H13	4.1208	4.9518	4.6822	3.9317	3.0808	3.8255	2.3734	4.3280	4.6591	4.7194	5.0633	1.0988		1.7704	1.7731	2.9047	2.1724	2.9455
H14	4.8301	5.4886	5.5968	4.3271	4.1039	5.0151	3.7080	4.6481	4.6253	5.3155	5.3315	1.0951	1.7704		1.7705	3.4102	2.1593	2.3847
H15	3.3679	4.1793	4.0108	2.7509	3.0040	4.0497	2.5514	4.3137	4.6500	5.0283	4.7296	1.0978	1.7731	1.7705		2.8798	2.1735	2.9713
C16	2.5281	2.7751	3.4828	2.7860	1.5167	2.1475	2.1579	1.5127	2.1664	2.1584	2.1641	2.5347	2.9047	3.4102	2.8798		1.3388	2.0901
C17	3.4146	3.8180	4.3632	3.2743	2.5080	3.3085	2.6585	2.4927	2.6190	3.2024	3.2268	1.5145	2.1724	2.1593	2.1735	1.3388		1.0894
H18	4.3179	4.5396	5.3293	4.1347	3.4872	4.1839	3.7334	2.6746	2.3322	3.4226	3.4597	2.2236	2.9455	2.3847	2.9713	2.0901	1.0894

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	109.191	C1	C5	H7	109.270
C1	C5	C16	111.209	H2	C1	H3	108.241
H2	C1	H4	108.190	H2	C1	C5	110.686
H3	C1	H4	108.666	H3	C1	C5	110.875
H4	C1	C5	110.104	C5	C16	C8	115.446
C5	C16	C17	122.756	H6	C5	H7	107.476
H6	C5	C16	109.312	H7	C5	C16	110.300
C8	C16	C17	121.781	H9	C8	H10	108.456
H9	C8	H11	108.235	H9	C8	C16	111.324
H10	C8	H11	107.318	H10	C8	C16	110.449
H11	C8	C16	110.926	C12	C17	C16	125.213
C12	C17	H18	116.336	H13	C12	H14	107.604
H13	C12	H15	107.644	H13	C12	C17	111.463
H14	C12	H15	107.682	H14	C12	C17	110.644
H15	C12	C17	111.619	C16	C17	H18	118.451

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.606
2	H	0.210
3	H	0.207
4	H	0.218
5	C	-0.489
6	H	0.217
7	H	0.221
8	C	-0.647
9	H	0.214
10	H	0.217
11	H	0.218
12	C	-0.673
13	H	0.218
14	H	0.220
15	H	0.222
16	C	0.033
17	C	-0.194
18	H	0.194

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

	x	y	z	Total
	0.138	-0.132	-0.014	0.192
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.112	0.513	0.679
y	0.513	-38.640	-0.773
z	0.679	-0.773	-40.688

Traceless
	x	y	z
x	1.553	0.513	0.679
y	0.513	0.760	-0.773
z	0.679	-0.773	-2.312

Polar
3z²-r²	-4.624
x²-y²	0.529
xy	0.513
xz	0.679
yz	-0.773

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>	207.032
(<r²>)^1/2	14.389

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

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

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