CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-41.063495
Energy at 298.15K	-41.075538
Nuclear repulsion energy	132.325012

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	3019	99.56
2	A	3081	3003	34.67
3	A	3076	2998	49.67
4	A	3074	2995	13.91
5	A	3068	2990	70.92
6	A	3039	2961	12.80
7	A	3030	2952	26.73
8	A	3029	2951	65.15
9	A	2986	2910	36.80
10	A	2980	2904	53.29
11	A	2972	2896	62.46
12	A	2967	2891	49.13
13	A	1705	1661	0.86
14	A	1536	1497	14.39
15	A	1523	1484	1.16
16	A	1520	1481	6.79
17	A	1519	1480	10.18
18	A	1511	1473	8.30
19	A	1507	1469	4.32
20	A	1502	1464	5.59
21	A	1436	1399	3.57
22	A	1433	1397	5.68
23	A	1426	1389	6.88
24	A	1389	1353	1.51
25	A	1343	1308	3.39
26	A	1295	1262	1.62
27	A	1232	1200	1.99
28	A	1141	1112	3.79
29	A	1105	1077	3.67
30	A	1076	1048	0.92
31	A	1074	1047	3.50
32	A	1057	1030	6.74
33	A	1022	996	5.60
34	A	997	972	0.61
35	A	922	899	6.12
36	A	849	827	17.84
37	A	800	780	2.09
38	A	730	711	0.90
39	A	559	545	4.23
40	A	517	504	2.61
41	A	388	378	0.41
42	A	297	289	0.26
43	A	264	258	1.54
44	A	235	229	1.44
45	A	211	205	0.12
46	A	169	165	1.22
47	A	116	113	0.33
48	A	46	44	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35923.5 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 35007.5 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 B3LYP/CEP-121G

A	B	C
0.13173	0.08851	0.05945

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.678	-1.322	-0.443
H2	2.372	-0.620	-0.924
H3	2.273	-2.142	-0.017
H4	1.028	-1.739	-1.224
C5	0.831	-0.623	0.664
H6	1.511	-0.263	1.453
H7	0.180	-1.370	1.135
C8	0.789	1.863	-0.057
H9	0.153	2.656	-0.468
H10	1.205	2.220	0.900
H11	1.641	1.726	-0.740
C12	-2.251	-0.696	-0.034
H13	-3.104	-0.462	0.621
H14	-2.672	-0.964	-1.016
H15	-1.754	-1.586	0.367
C16	0.010	0.561	0.139
C17	-1.318	0.500	-0.157
H18	-1.793	1.411	-0.534

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0983	1.0990	1.0980	1.5595	2.1787	2.1766	3.3298	4.2610	3.8175	3.0628	3.9997	4.9741	4.4019	3.5360	2.5825	3.5186	4.4186
H2	1.0983		1.7750	1.7744	2.2125	2.5536	3.0996	3.0695	3.9829	3.5709	2.4635	4.7083	5.6918	5.0560	4.4296	2.8465	3.9317	4.6493
H3	1.0990	1.7750		1.7800	2.2024	2.5049	2.5109	4.2716	5.2653	4.5834	3.9853	4.7497	5.6696	5.1804	4.0832	3.5291	4.4607	5.4241
H4	1.0980	1.7744	1.7800		2.2021	3.0951	2.5339	3.7947	4.5454	4.4961	3.5522	3.6411	4.7023	3.7860	3.2084	2.8614	3.4146	4.2844
C5	1.5595	2.2125	2.2024	2.2021		1.1020	1.0975	2.5888	3.5346	2.8767	2.8536	3.1614	3.9388	3.9000	2.7747	1.5338	2.5602	3.5294
H6	2.1787	2.5536	2.5049	3.0951	1.1020		1.7602	2.7055	3.7489	2.5618	2.9632	4.0685	4.6935	4.9074	3.6863	2.1584	3.3433	4.2028
H7	2.1766	3.0996	2.5109	2.5339	1.0975	1.7602		3.4994	4.3337	3.7405	3.9032	2.7806	3.4458	3.5950	2.0919	2.1798	2.7221	3.7961
C8	3.3298	3.0695	4.2716	3.7947	2.5888	2.7055	3.4994		1.0968	1.1016	1.1008	3.9746	4.5852	4.5712	4.3066	1.5299	2.5123	2.6647
H9	4.2610	3.9829	5.2653	4.5454	3.5346	3.7489	4.3337	1.0968		1.7793	1.7763	4.1483	4.6385	4.6249	4.7257	2.1857	2.6290	2.3112
H10	3.8175	3.5709	4.5834	4.4961	2.8767	2.5618	3.7405	1.1016	1.7793		1.7671	4.6171	5.0825	5.3697	4.8499	2.1808	3.2310	3.4197
H11	3.0628	2.4635	3.9853	3.5522	2.8536	2.9632	3.9032	1.1008	1.7763	1.7671		4.6386	5.3997	5.0908	4.8706	2.1885	3.2562	3.4546
C12	3.9997	4.7083	4.7497	3.6411	3.1614	4.0685	2.7806	3.9746	4.1483	4.6171	4.6386		1.1009	1.1011	1.0956	2.5932	1.5219	2.2136
H13	4.9741	5.6918	5.6696	4.7023	3.9388	4.6935	3.4458	4.5852	4.6385	5.0825	5.3997	1.1009		1.7663	1.7755	3.3131	2.1722	2.5614
H14	4.4019	5.0560	5.1804	3.7860	3.9000	4.9074	3.5950	4.5712	4.6249	5.3697	5.0908	1.1011	1.7663		1.7726	3.2945	2.1712	2.5779
H15	3.5360	4.4296	4.0832	3.2084	2.7747	3.6863	2.0919	4.3066	4.7257	4.8499	4.8706	1.0956	1.7755	1.7726		2.7885	2.1945	3.1298
C16	2.5825	2.8465	3.5291	2.8614	1.5338	2.1584	2.1798	1.5299	2.1857	2.1808	2.1885	2.5932	3.3131	3.2945	2.7885		1.3623	2.1034
C17	3.5186	3.9317	4.4607	3.4146	2.5602	3.3433	2.7221	2.5123	2.6290	3.2310	3.2562	1.5219	2.1722	2.1712	2.1945	1.3623		1.0942
H18	4.4186	4.6493	5.4241	4.2844	3.5294	4.2028	3.7961	2.6647	2.3112	3.4197	3.4546	2.2136	2.5614	2.5779	3.1298	2.1034	1.0942

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	108.676	C1	C5	H7	108.765
C1	C5	C16	113.206	H2	C1	H3	107.768
H2	C1	H4	107.780	H2	C1	C5	111.525
H3	C1	H4	108.226	H3	C1	C5	110.688
H4	C1	C5	110.719	C5	C16	C8	115.341
C5	C16	C17	124.163	H6	C5	H7	106.315
H6	C5	C16	108.848	H7	C5	C16	110.780
C8	C16	C17	120.494	H9	C8	H10	108.069
H9	C8	H11	107.862	H9	C8	C16	111.566
H10	C8	H11	106.709	H10	C8	C16	110.882
H11	C8	C16	111.545	C12	C17	C16	128.005
C12	C17	H18	114.605	H13	C12	H14	106.665
H13	C12	H15	107.861	H13	C12	C17	110.808
H14	C12	H15	107.592	H14	C12	C17	110.714
H15	C12	C17	112.934	C16	C17	H18	117.389

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.484
2	H	0.143
3	H	0.146
4	H	0.147
5	C	-0.313
6	H	0.127
7	H	0.142
8	C	-0.673
9	H	0.161
10	H	0.151
11	H	0.151
12	C	-0.567
13	H	0.152
14	H	0.153
15	H	0.151
16	C	0.507
17	C	-0.229
18	H	0.134

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

	x	y	z	Total
	0.153	-0.155	0.044	0.222
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.244	0.424	0.715
y	0.424	-39.802	-0.619
z	0.715	-0.619	-41.480

Traceless
	x	y	z
x	1.397	0.424	0.715
y	0.424	0.560	-0.619
z	0.715	-0.619	-1.957

Polar
3z²-r²	-3.914
x²-y²	0.558
xy	0.424
xz	0.715
yz	-0.619

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

	x	y	z
x	13.392	0.301	0.691
y	0.301	10.331	-0.159
z	0.691	-0.159	8.409

<r²> (average value of r²) Å²

<r²>	179.328
(<r²>)^1/2	13.391

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

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