CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-234.421936
Energy at 298.15K	-234.434051
Nuclear repulsion energy	239.093160

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3030	43.03
2	A	3153	3016	33.21
3	A	3147	3011	2.99
4	A	3142	3006	29.47
5	A	3141	3005	16.54
6	A	3120	2985	3.90
7	A	3101	2966	22.08
8	A	3099	2965	19.88
9	A	3068	2935	21.95
10	A	3066	2933	21.37
11	A	3052	2920	27.86
12	A	3046	2914	22.73
13	A	1762	1686	0.46
14	A	1567	1499	18.52
15	A	1560	1493	2.16
16	A	1558	1490	9.15
17	A	1551	1484	5.36
18	A	1547	1480	8.12
19	A	1541	1474	11.63
20	A	1532	1466	0.67
21	A	1455	1392	3.17
22	A	1453	1390	10.60
23	A	1445	1383	11.39
24	A	1407	1346	2.36
25	A	1359	1300	0.55
26	A	1327	1270	2.04
27	A	1240	1186	1.25
28	A	1157	1107	2.34
29	A	1126	1077	5.96
30	A	1096	1049	0.44
31	A	1092	1045	6.71
32	A	1076	1029	13.75
33	A	1036	992	4.14
34	A	1002	959	0.70
35	A	936	896	7.01
36	A	854	817	18.03
37	A	812	777	3.61
38	A	749	717	1.32
39	A	573	549	4.46
40	A	527	504	3.33
41	A	397	380	0.40
42	A	313	300	0.59
43	A	267	255	1.35
44	A	226	216	0.53
45	A	223	213	1.31
46	A	178	170	1.13
47	A	114	109	0.26
48	A	50	48	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36703.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35114.1 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 B1B95/3-21G

A	B	C
0.13586	0.09229	0.06224

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.598	-1.327	-0.460
H2	2.262	-0.616	-0.959
H3	2.206	-2.150	-0.071
H4	0.902	-1.725	-1.203
C5	0.815	-0.634	0.675
H6	1.520	-0.276	1.435
H7	0.156	-1.360	1.159
C8	0.843	1.797	-0.067
H9	0.243	2.592	-0.516
H10	1.242	2.158	0.889
H11	1.699	1.599	-0.724
C12	-2.202	-0.669	-0.029
H13	-3.063	-0.409	0.597
H14	-2.593	-0.968	-1.009
H15	-1.708	-1.536	0.414
C16	0.027	0.543	0.142
C17	-1.272	0.504	-0.168
H18	-1.727	1.408	-0.570

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0939	1.0942	1.0932	1.5429	2.1684	2.1675	3.2382	4.1479	3.7541	2.9400	3.8802	4.8672	4.2424	3.4261	2.5156	3.4172	4.3068
H2	1.0939		1.7731	1.7716	2.1825	2.5293	3.0778	2.9379	3.8169	3.4858	2.2974	4.5601	5.5523	4.8687	4.3008	2.7480	3.7911	4.4900
H3	1.0942	1.7731		1.7784	2.1885	2.5003	2.5177	4.1757	5.1520	4.5178	3.8390	4.6502	5.5900	5.0310	3.9919	3.4708	4.3763	5.3270
H4	1.0932	1.7716	1.7784		2.1737	3.0730	2.5037	3.7010	4.4210	4.4236	3.4511	3.4826	4.5499	3.5819	3.0770	2.7783	3.2816	4.1385
C5	1.5429	2.1825	2.1885	2.1737		1.0971	1.0933	2.5421	3.4867	2.8325	2.7794	3.0980	3.8859	3.8163	2.6923	1.5135	2.5223	3.4903
H6	2.1684	2.5293	2.5003	3.0730	1.0971		1.7643	2.6484	3.6972	2.5101	2.8656	4.0189	4.6616	4.8347	3.6129	2.1385	3.3129	4.1716
H7	2.1675	3.0778	2.5177	2.5037	1.0933	1.7643		3.4560	4.2937	3.6916	3.8316	2.7290	3.4039	3.5229	2.0151	2.1616	2.6973	3.7680
C8	3.2382	2.9379	4.1757	3.7010	2.5421	2.6484	3.4560		1.0932	1.0968	1.0967	3.9187	4.5356	4.5106	4.2253	1.5109	2.4811	2.6476
H9	4.1479	3.8169	5.1520	4.4210	3.4867	3.6972	4.2937	1.0932		1.7780	1.7751	4.1048	4.6018	4.5786	4.6600	2.1632	2.6029	2.2986
H10	3.7541	3.4858	4.5178	4.4236	2.8325	2.5101	3.6916	1.0968	1.7780		1.7676	4.5487	5.0206	5.2991	4.7510	2.1542	3.1888	3.3915
H11	2.9400	2.2974	3.8390	3.4511	2.7794	2.8656	3.8316	1.0967	1.7751	1.7676		4.5652	5.3345	5.0094	4.7679	2.1588	3.2146	3.4343
C12	3.8802	4.5601	4.6502	3.4826	3.0980	4.0189	2.7290	3.9187	4.1048	4.5487	4.5652		1.0965	1.0968	1.0916	2.5428	1.5036	2.1985
H13	4.8672	5.5523	5.5900	4.5499	3.8859	4.6616	3.4039	4.5356	4.6018	5.0206	5.3345	1.0965		1.7643	1.7723	3.2657	2.1514	2.5399
H14	4.2424	4.8687	5.0310	3.5819	3.8163	4.8347	3.5229	4.5106	4.5786	5.2991	5.0094	1.0968	1.7643		1.7695	3.2366	2.1499	2.5672
H15	3.4261	4.3008	3.9919	3.0770	2.6923	3.6129	2.0151	4.2253	4.6600	4.7510	4.7679	1.0916	1.7723	1.7695		2.7218	2.1662	3.1045
C16	2.5156	2.7480	3.4708	2.7783	1.5135	2.1385	2.1616	1.5109	2.1632	2.1542	2.1588	2.5428	3.2657	3.2366	2.7218		1.3360	2.0812
C17	3.4172	3.7911	4.3763	3.2816	2.5223	3.3129	2.6973	2.4811	2.6029	3.1888	3.2146	1.5036	2.1514	2.1499	2.1662	1.3360		1.0889
H18	4.3068	4.4900	5.3270	4.1385	3.4903	4.1716	3.7680	2.6476	2.2986	3.3915	3.4343	2.1985	2.5399	2.5672	3.1045	2.0812	1.0889

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	109.280	C1	C5	H7	109.429
C1	C5	C16	110.782	H2	C1	H3	108.251
H2	C1	H4	108.199	H2	C1	C5	110.574
H3	C1	H4	108.785	H3	C1	C5	111.030
H4	C1	C5	109.926	C5	C16	C8	114.394
C5	C16	C17	124.428	H6	C5	H7	107.306
H6	C5	C16	108.957	H7	C5	C16	111.006
C8	C16	C17	121.148	H9	C8	H10	108.554
H9	C8	H11	108.308	H9	C8	C16	111.333
H10	C8	H11	107.377	H10	C8	C16	110.387
H11	C8	C16	110.759	C12	C17	C16	127.044
C12	C17	H18	115.064	H13	C12	H14	107.104
H13	C12	H15	108.179	H13	C12	C17	110.696
H14	C12	H15	107.911	H14	C12	C17	110.564
H15	C12	C17	112.198	C16	C17	H18	117.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.590
2	H	0.205
3	H	0.203
4	H	0.213
5	C	-0.481
6	H	0.213
7	H	0.217
8	C	-0.627
9	H	0.209
10	H	0.213
11	H	0.213
12	C	-0.656
13	H	0.216
14	H	0.217
15	H	0.213
16	C	0.020
17	C	-0.190
18	H	0.190

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

	x	y	z	Total
	0.132	-0.137	-0.017	0.191
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.048	0.452	0.766
y	0.452	-38.694	-0.729
z	0.766	-0.729	-40.681

Traceless
	x	y	z
x	1.640	0.452	0.766
y	0.452	0.670	-0.729
z	0.766	-0.729	-2.310

Polar
3z²-r²	-4.620
x²-y²	0.647
xy	0.452
xz	0.766
yz	-0.729

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

	x	y	z
x	11.409	0.292	0.684
y	0.292	8.795	-0.254
z	0.684	-0.254	6.821

<r²> (average value of r²) Å²

<r²>	207.626
(<r²>)^1/2	14.409

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

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

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