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	-234.492631
Energy at 298.15K	-234.504677
Nuclear repulsion energy	236.663642

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	3159	3036	38.48
2	A	3149	3027	21.65
3	A	3139	3018	26.51
4	A	3132	3011	3.99
5	A	3127	3006	34.13
6	A	3095	2975	19.46
7	A	3091	2971	10.36
8	A	3085	2965	18.22
9	A	3056	2938	24.12
10	A	3046	2928	20.82
11	A	3042	2924	22.21
12	A	3040	2922	32.37
13	A	1752	1684	1.03
14	A	1564	1503	6.64
15	A	1563	1503	15.94
16	A	1555	1495	6.37
17	A	1550	1490	21.14
18	A	1547	1487	0.75
19	A	1545	1485	5.19
20	A	1532	1472	2.69
21	A	1463	1407	11.25
22	A	1450	1394	5.91
23	A	1444	1388	6.38
24	A	1424	1369	1.02
25	A	1367	1314	1.16
26	A	1317	1266	0.09
27	A	1246	1197	3.49
28	A	1162	1117	3.96
29	A	1122	1079	15.86
30	A	1105	1062	1.00
31	A	1097	1054	0.12
32	A	1073	1031	3.18
33	A	1020	980	5.26
34	A	1000	961	10.27
35	A	935	899	1.33
36	A	870	837	20.70
37	A	808	777	2.92
38	A	756	727	2.70
39	A	564	542	6.77
40	A	499	479	4.33
41	A	395	379	0.84
42	A	319	307	0.55
43	A	313	301	0.22
44	A	222	214	0.14
45	A	194	186	1.29
46	A	142	136	0.26
47	A	105	101	1.22
48	A	56	54	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36616.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 35195.9 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
0.19928	0.06822	0.05775

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	-2.505	-0.380	0.254
H2	-2.797	-0.926	1.162
H3	-3.200	-0.683	-0.542
H4	-2.650	0.687	0.440
C5	-0.110	1.619	-0.016
H6	-1.112	1.962	0.252
H7	0.203	2.149	-0.927
H8	0.577	1.917	0.787
C9	2.301	-0.401	0.581
H10	1.901	-1.025	1.388
H11	2.447	0.614	0.968
C12	1.327	-0.403	-0.620
H13	1.748	0.214	-1.428
H14	1.233	-1.427	-1.003
C15	-1.087	-0.712	-0.129
H16	-0.907	-1.769	-0.333
C17	-0.047	0.125	-0.244
H18	3.281	-0.795	0.286

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0994	1.0992	1.0935	3.1319	2.7249	3.8894	3.8809	4.8176	4.5948	5.1009	3.9311	4.6119	4.0805	1.5062	2.1971	2.5583	5.8014
H2	1.0994		1.7682	1.7737	3.8844	3.4651	4.7774	4.4280	5.1582	4.7041	5.4686	4.5235	5.3540	4.6024	2.1536	2.5530	3.2625	6.1426
H3	1.0992	1.7682		1.7741	3.8896	3.4621	4.4445	4.7745	5.6219	5.4643	5.9875	4.5369	5.1062	4.5187	2.1536	2.5457	3.2685	6.5350
H4	1.0935	1.7737	1.7741		2.7440	2.0060	3.4852	3.4704	5.0712	4.9532	5.1243	4.2582	4.8015	4.6511	2.1741	3.1097	2.7492	6.1156
C5	3.1319	3.8844	3.8896	2.7440		1.0929	1.0993	1.0982	3.2010	3.6054	2.9177	2.5529	2.7230	3.4720	2.5303	3.4952	1.5122	4.1732
H6	2.7249	3.4651	3.4621	2.0060	1.0929		1.7761	1.7723	4.1640	4.3912	3.8722	3.5074	3.7487	4.3079	2.7010	3.7820	2.1798	5.1867
H7	3.8894	4.7774	4.4445	3.4852	1.0993	1.7761		1.7702	3.6299	4.2790	3.3139	2.8055	2.5259	3.7224	3.2387	4.1158	2.1507	4.4288
H8	3.8809	4.4280	4.7745	3.4704	1.0982	1.7723	1.7702		2.8964	3.2812	2.2864	2.8157	3.0297	3.8500	3.2437	4.1289	2.1598	3.8630
C9	4.8176	5.1582	5.6219	5.0712	3.2010	4.1640	3.6299	2.8964		1.0957	1.0958	1.5459	2.1721	2.1686	3.4754	3.6058	2.5440	1.0968
H10	4.5948	4.7041	5.4643	4.9532	3.6054	4.3912	4.2790	3.2812	1.0957		1.7771	2.1784	3.0796	2.5145	3.3647	3.3762	2.7889	1.7811
H11	5.1009	5.4686	5.9875	5.1243	2.9177	3.8722	3.3139	2.2864	1.0958	1.7771		2.1930	2.5276	3.0862	3.9303	4.3152	2.8156	1.7742
C12	3.9311	4.5235	4.5369	4.2582	2.5529	3.5074	2.8055	2.8157	1.5459	2.1784	2.1930		1.1001	1.0976	2.4830	2.6350	1.5199	2.1890
H13	4.6119	5.3540	5.1062	4.8015	2.7230	3.7487	2.5259	3.0297	2.1721	3.0796	2.5276	1.1001		1.7720	3.2529	3.4905	2.1522	2.5113
H14	4.0805	4.6024	4.5187	4.6511	3.4720	4.3079	3.7224	3.8500	2.1686	2.5145	3.0862	1.0976	1.7720		2.5801	2.2687	2.1507	2.5011
C15	1.5062	2.1536	2.1536	2.1741	2.5303	2.7010	3.2387	3.2437	3.4754	3.3647	3.9303	2.4830	3.2529	2.5801		1.0913	1.3399	4.3884
H16	2.1971	2.5530	2.5457	3.1097	3.4952	3.7820	4.1158	4.1289	3.6058	3.3762	4.3152	2.6350	3.4905	2.2687	1.0913		2.0825	4.3446
C17	2.5583	3.2625	3.2685	2.7492	1.5122	2.1798	2.1507	2.1598	2.5440	2.7889	2.8156	1.5199	2.1522	2.1507	1.3399	2.0825		3.4938
H18	5.8014	6.1426	6.5350	6.1156	4.1732	5.1867	4.4288	3.8630	1.0968	1.7811	1.7742	2.1890	2.5113	2.5011	4.3884	4.3446	3.4938

picture of (E)-3-methylpent-2-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	H16	114.578	C1	C15	C17	127.921
H2	C1	H3	107.077	H2	C1	H4	107.973
H2	C1	C15	110.514	H3	C1	H4	108.015
H3	C1	C15	110.525	H4	C1	C15	112.535
C5	C17	C12	114.690	C5	C17	C15	124.931
H6	C5	H7	108.233	H6	C5	H8	107.970
H6	C5	C17	112.608	H7	C5	H8	107.319
H7	C5	C17	109.874	H8	C5	C17	110.659
C9	C12	H13	109.188	C9	C12	H14	109.057
C9	C12	C17	112.147	H10	C9	H11	108.367
H10	C9	C12	109.928	H10	C9	H18	108.653
H11	C9	C12	111.082	H11	C9	H18	108.030
C12	C9	H18	110.704	C12	C17	C15	120.378
H13	C12	H14	107.477	H13	C12	C17	109.415
H14	C12	C17	109.443	H16	C15	C17	117.502

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.673
2	H	0.221
3	H	0.221
4	H	0.218
5	C	-0.664
6	H	0.220
7	H	0.219
8	H	0.223
9	C	-0.609
10	H	0.217
11	H	0.208
12	C	-0.470
13	H	0.214
14	H	0.216
15	C	-0.194
16	H	0.195
17	C	0.031
18	H	0.208

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

	x	y	z	Total
	0.042	0.165	0.071	0.184
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.155	0.315	-0.753
y	0.315	-38.130	0.260
z	-0.753	0.260	-40.955

Traceless
	x	y	z
x	1.387	0.315	-0.753
y	0.315	1.425	0.260
z	-0.753	0.260	-2.812

Polar
3z²-r²	-5.625
x²-y²	-0.025
xy	0.315
xz	-0.753
yz	0.260

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>	221.578
(<r²>)^1/2	14.886

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

using model chemistry: B3PW91/3-21G

States and conformations

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