CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-235.703965
Energy at 298.15K	-235.716051
Nuclear repulsion energy	239.155390

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3016	50.81
2	A	3162	3002	40.63
3	A	3160	3000	13.29
4	A	3157	2997	1.37
5	A	3156	2996	46.04
6	A	3125	2967	9.22
7	A	3115	2957	17.28
8	A	3113	2955	33.92
9	A	3078	2922	27.43
10	A	3067	2911	26.59
11	A	3062	2907	43.04
12	A	3057	2902	27.97
13	A	1783	1693	0.36
14	A	1539	1461	8.77
15	A	1534	1456	6.26
16	A	1526	1449	1.97
17	A	1524	1447	6.75
18	A	1512	1435	3.86
19	A	1510	1434	7.65
20	A	1505	1429	2.53
21	A	1443	1370	1.82
22	A	1439	1366	1.70
23	A	1432	1360	5.08
24	A	1405	1334	1.28
25	A	1351	1282	4.69
26	A	1313	1246	1.51
27	A	1248	1185	1.63
28	A	1154	1095	4.21
29	A	1114	1058	3.52
30	A	1090	1035	2.98
31	A	1072	1018	0.04
32	A	1067	1013	3.54
33	A	1030	978	8.63
34	A	1020	969	0.99
35	A	938	890	5.80
36	A	848	805	12.00
37	A	799	758	1.62
38	A	759	721	1.06
39	A	569	540	2.47
40	A	522	496	3.07
41	A	388	369	0.29
42	A	298	283	0.27
43	A	270	256	0.96
44	A	257	244	1.02
45	A	219	208	0.10
46	A	178	169	1.12
47	A	130	124	0.20
48	A	49	46	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36631.7 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 34774.5 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 B1B95/6-31G*

A	B	C
0.13577	0.09200	0.06172

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.659	-1.295	-0.441
H2	2.327	-0.591	-0.945
H3	2.276	-2.096	-0.025
H4	1.004	-1.729	-1.200
C5	0.840	-0.607	0.652
H6	1.523	-0.233	1.425
H7	0.205	-1.348	1.143
C8	0.765	1.829	-0.070
H9	0.128	2.605	-0.497
H10	1.167	2.203	0.879
H11	1.623	1.693	-0.738
C12	-2.187	-0.724	-0.032
H13	-3.030	-0.509	0.634
H14	-2.619	-0.988	-1.004
H15	-1.677	-1.609	0.350
C16	0.016	0.543	0.133
C17	-1.287	0.462	-0.157
H18	-1.768	1.362	-0.538

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0932	1.0932	1.0927	1.5292	2.1512	2.1514	3.2698	4.1900	3.7707	3.0032	3.9096	4.8744	4.3259	3.4430	2.5308	3.4416	4.3372
H2	1.0932		1.7646	1.7638	2.1817	2.5276	3.0718	3.0093	3.9048	3.5320	2.3990	4.6069	5.5850	4.9620	4.3293	2.7900	3.8452	4.5545
H3	1.0932	1.7646		1.7698	2.1759	2.4776	2.4926	4.2051	5.1897	4.5303	3.9105	4.6687	5.5768	5.1133	4.0001	3.4773	4.3875	5.3450
H4	1.0927	1.7638	1.7698		2.1719	3.0657	2.5052	3.7408	4.4775	4.4510	3.5090	3.5436	4.5962	3.7035	3.0992	2.8134	3.3373	4.2045
C5	1.5292	2.1817	2.1759	2.1719		1.0966	1.0926	2.5416	3.4853	2.8380	2.7998	3.1059	3.8717	3.8542	2.7263	1.5071	2.5145	3.4781
H6	2.1512	2.5276	2.4776	3.0657	1.0966		1.7492	2.6565	3.7007	2.5214	2.8980	4.0157	4.6292	4.8603	3.6452	2.1308	3.2982	4.1502
H7	2.1514	3.0718	2.4926	2.5052	1.0926	1.7492		3.4462	4.2806	3.6883	3.8473	2.7370	3.3803	3.5657	2.0587	2.1520	2.6816	3.7498
C8	3.2698	3.0093	4.2051	3.7408	2.5416	2.6565	3.4462		1.0919	1.0962	1.0958	3.9031	4.5129	4.5008	4.2380	1.5018	2.4672	2.6181
H9	4.1900	3.9048	5.1897	4.4775	3.4853	3.7007	4.2806	1.0919		1.7711	1.7678	4.0814	4.5772	4.5505	4.6622	2.1592	2.5903	2.2672
H10	3.7707	3.5320	4.5303	4.4510	2.8380	2.5214	3.6883	1.0962	1.7711		1.7557	4.5439	5.0031	5.2970	4.7855	2.1533	3.1820	3.3659
H11	3.0032	2.3990	3.9105	3.5090	2.7998	2.8980	3.8473	1.0958	1.7678	1.7557		4.5675	5.3281	5.0256	4.7942	2.1599	3.2129	3.4132
C12	3.9096	4.6069	4.6687	3.5436	3.1059	4.0157	2.7370	3.9031	4.0814	4.5439	4.5675		1.0956	1.0956	1.0908	2.5469	1.4942	2.1871
H13	4.8744	5.5850	5.5768	4.5962	3.8717	4.6292	3.3803	4.5129	4.5772	5.0031	5.3281	1.0956		1.7549	1.7667	3.2616	2.1466	2.5432
H14	4.3259	4.9620	5.1133	3.7035	3.8542	4.8603	3.5657	4.5008	4.5505	5.2970	5.0256	1.0956	1.7549		1.7628	3.2526	2.1431	2.5419
H15	3.4430	4.3293	4.0001	3.0992	2.7263	3.6452	2.0587	4.2380	4.6622	4.7855	4.7942	1.0908	1.7667	1.7628		2.7470	2.1678	3.1025
C16	2.5308	2.7900	3.4773	2.8134	1.5071	2.1308	2.1520	1.5018	2.1592	2.1533	2.1599	2.5469	3.2616	3.2526	2.7470		1.3373	2.0747
C17	3.4416	3.8452	4.3875	3.3373	2.5145	3.2982	2.6816	2.4672	2.5903	3.1820	3.2129	1.4942	2.1466	2.1431	2.1678	1.3373		1.0893
H18	4.3372	4.5545	5.3450	4.2045	3.4781	4.1502	3.7498	2.6181	2.2672	3.3659	3.4132	2.1871	2.5432	2.5419	3.1025	2.0747	1.0893

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	108.904	C1	C5	H7	109.148
C1	C5	C16	112.922	H2	C1	H3	107.626
H2	C1	H4	107.594	H2	C1	C5	111.516
H3	C1	H4	108.129	H3	C1	C5	111.054
H4	C1	C5	110.764	C5	C16	C8	115.279
C5	C16	C17	124.147	H6	C5	H7	106.065
H6	C5	C16	108.821	H7	C5	C16	110.735
C8	C16	C17	120.569	H9	C8	H10	108.077
H9	C8	H11	107.816	H9	C8	C16	111.734
H10	C8	H11	106.441	H10	C8	C16	110.990
H11	C8	C16	111.549	C12	C17	C16	128.090
C12	C17	H18	114.769	H13	C12	H14	106.425
H13	C12	H15	107.807	H13	C12	C17	111.024
H14	C12	H15	107.470	H14	C12	C17	110.750
H15	C12	C17	113.065	C16	C17	H18	117.139

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.484
2	H	0.162
3	H	0.161
4	H	0.167
5	C	-0.368
6	H	0.158
7	H	0.163
8	C	-0.548
9	H	0.168
10	H	0.167
11	H	0.167
12	C	-0.534
13	H	0.171
14	H	0.172
15	H	0.168
16	C	0.154
17	C	-0.179
18	H	0.135

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

	x	y	z	Total
	0.108	-0.131	0.031	0.172
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.156	0.335	0.668
y	0.335	-38.762	-0.540
z	0.668	-0.540	-40.205

Traceless
	x	y	z
x	1.327	0.335	0.668
y	0.335	0.419	-0.540
z	0.668	-0.540	-1.746

Polar
3z²-r²	-3.492
x²-y²	0.606
xy	0.335
xz	0.668
yz	-0.540

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

	x	y	z
x	11.975	0.378	0.637
y	0.378	9.357	-0.222
z	0.637	-0.222	7.310

<r²> (average value of r²) Å²

<r²>	208.620
(<r²>)^1/2	14.444

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

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