CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-235.790327
Energy at 298.15K	-235.802310
Nuclear repulsion energy	237.074191

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3027	40.56
2	A	3142	3020	26.87
3	A	3127	3007	31.41
4	A	3125	3004	4.54
5	A	3123	3002	29.88
6	A	3086	2967	21.42
7	A	3080	2961	18.78
8	A	3076	2958	13.44
9	A	3045	2927	29.67
10	A	3033	2916	18.69
11	A	3028	2911	44.24
12	A	3015	2898	32.41
13	A	1752	1685	1.62
14	A	1502	1444	2.74
15	A	1496	1438	8.53
16	A	1490	1432	3.53
17	A	1481	1424	8.01
18	A	1479	1421	7.89
19	A	1474	1417	1.89
20	A	1466	1409	0.55
21	A	1413	1359	3.84
22	A	1408	1354	2.46
23	A	1396	1342	1.20
24	A	1367	1314	1.95
25	A	1349	1296	4.20
26	A	1281	1231	0.20
27	A	1234	1187	4.57
28	A	1142	1098	7.63
29	A	1094	1052	4.97
30	A	1086	1044	3.34
31	A	1056	1015	0.80
32	A	1041	1000	0.37
33	A	1012	973	4.51
34	A	990	952	8.31
35	A	932	896	1.29
36	A	857	824	10.19
37	A	785	755	1.85
38	A	758	729	1.40
39	A	550	529	4.05
40	A	494	475	2.39
41	A	396	381	0.50
42	A	318	306	0.63
43	A	305	293	0.30
44	A	233	224	0.09
45	A	189	182	0.73
46	A	134	129	0.03
47	A	118	113	0.90
48	A	57	55	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36079.0 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 34686.4 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 B3PW91/6-31G(2df,p)

A	B	C
0.20776	0.06741	0.05708

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.526	-0.339	0.248
H2	-2.846	-0.839	1.171
H3	-3.215	-0.673	-0.538
H4	-2.676	0.734	0.387
C5	-0.087	1.594	-0.058
H6	-1.096	1.984	0.085
H7	0.341	2.088	-0.939
H8	0.515	1.916	0.800
C9	2.348	-0.335	0.541
H10	2.009	-0.814	1.465
H11	2.557	0.715	0.766
C12	1.299	-0.483	-0.568
H13	1.681	0.002	-1.478
H14	1.181	-1.546	-0.810
C15	-1.115	-0.702	-0.091
H16	-0.950	-1.769	-0.246
C17	-0.052	0.099	-0.223
H18	3.293	-0.801	0.245

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0976	1.0975	1.0922	3.1266	2.7321	3.9395	3.8256	4.8827	4.7191	5.2174	3.9138	4.5598	4.0399	1.4965	2.1852	2.5568	5.8376
H2	1.0976		1.7565	1.7661	3.8779	3.4938	4.8143	4.3611	5.2559	4.8632	5.6367	4.5088	5.3117	4.5433	2.1469	2.5433	3.2607	6.2085
H3	1.0975	1.7565		1.7682	3.8928	3.4552	4.5202	4.7336	5.6767	5.5963	6.0788	4.5183	5.0307	4.4904	2.1478	2.5333	3.2718	6.5566
H4	1.0922	1.7661	1.7682		2.7637	2.0365	3.5626	3.4274	5.1386	5.0502	5.2471	4.2654	4.7951	4.6376	2.1748	3.1060	2.7681	6.1651
C5	3.1266	3.8779	3.8928	2.7637		1.0913	1.0976	1.0969	3.1634	3.5368	2.9059	2.5486	2.7704	3.4683	2.5154	3.4771	1.5038	4.1537
H6	2.7321	3.4938	3.4552	2.0365	1.0913		1.7681	1.7636	4.1767	4.4013	3.9270	3.5001	3.7528	4.2948	2.6918	3.7706	2.1766	5.2008
H7	3.9395	4.8143	4.5202	3.5626	1.0976	1.7681		1.7571	3.4774	4.1217	3.1159	2.7696	2.5375	3.7322	3.2596	4.1267	2.1502	4.2977
H8	3.8256	4.3611	4.7336	3.4274	1.0969	1.7636	1.7571		2.9148	3.1826	2.3699	2.8715	3.1963	3.8758	3.2101	4.1017	2.1608	3.9259
C9	4.8827	5.2559	5.6767	5.1386	3.1634	4.1767	3.4774	2.9148		1.0949	1.0944	1.5334	2.1531	2.1567	3.5387	3.6815	2.5552	1.0947
H10	4.7191	4.8632	5.5963	5.0502	3.5368	4.4013	4.1217	3.1826	1.0949		1.7689	2.1783	3.0718	2.5286	3.4910	3.5487	2.8157	1.7715
H11	5.2174	5.6367	6.0788	5.2471	2.9059	3.9270	3.1159	2.3699	1.0944	1.7689		2.1910	2.5132	3.0806	4.0283	4.4160	2.8574	1.7642
C12	3.9138	4.5088	4.5183	4.2654	2.5486	3.5001	2.7696	2.8715	1.5334	2.1783	2.1910		1.1000	1.0958	2.4699	2.6107	1.5107	2.1769
H13	4.5598	5.3117	5.0307	4.7951	2.7704	3.7528	2.5375	3.1963	2.1531	3.0718	2.5132	1.1000		1.7581	3.1988	3.4024	2.1412	2.4932
H14	4.0399	4.5433	4.4904	4.6376	3.4683	4.2948	3.7322	3.8758	2.1567	2.5286	3.0806	1.0958	1.7581		2.5493	2.2161	2.1378	2.4755
C15	1.4965	2.1469	2.1478	2.1748	2.5154	2.6918	3.2596	3.2101	3.5387	3.4910	4.0283	2.4699	3.1988	2.5493		1.0909	1.3378	4.4217
H16	2.1852	2.5433	2.5333	3.1060	3.4771	3.7706	4.1267	4.1017	3.6815	3.5487	4.4160	2.6107	3.4024	2.2161	1.0909		2.0737	4.3801
C17	2.5568	3.2607	3.2718	2.7681	1.5038	2.1766	2.1502	2.1608	2.5552	2.8157	2.8574	1.5107	2.1412	2.1378	1.3378	2.0737		3.4954
H18	5.8376	6.2085	6.5566	6.1651	4.1537	5.2008	4.2977	3.9259	1.0947	1.7715	1.7642	2.1769	2.4932	2.4755	4.4217	4.3801	3.4954

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	114.331	C1	C15	C17	128.776
H2	C1	H3	106.296	H2	C1	H4	107.514
H2	C1	C15	110.768	H3	C1	H4	107.711
H3	C1	C15	110.850	H4	C1	C15	113.378
C5	C17	C12	115.435	C5	C17	C15	124.449
H6	C5	H7	107.750	H6	C5	H8	107.407
H6	C5	C17	113.051	H7	C5	H8	106.387
H7	C5	C17	110.521	H8	C5	C17	111.417
C9	C12	H13	108.572	C9	C12	H14	109.092
C9	C12	C17	114.151	H10	C9	H11	107.795
H10	C9	C12	110.846	H10	C9	H18	108.004
H11	C9	C12	111.890	H11	C9	H18	107.392
C12	C9	H18	110.746	C12	C17	C15	120.116
H13	C12	H14	106.384	H13	C12	C17	109.192
H14	C12	C17	109.163	H16	C15	C17	116.893

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.497
2	H	0.147
3	H	0.147
4	H	0.140
5	C	-0.533
6	H	0.143
7	H	0.143
8	H	0.149
9	C	-0.437
10	H	0.142
11	H	0.139
12	C	-0.305
13	H	0.122
14	H	0.124
15	C	-0.157
16	H	0.099
17	C	0.298
18	H	0.136

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

	x	y	z	Total
	0.037	0.151	0.026	0.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.302	0.262	-0.618
y	0.262	-38.235	0.048
z	-0.618	0.048	-40.147

Traceless
	x	y	z
x	0.889	0.262	-0.618
y	0.262	0.990	0.048
z	-0.618	0.048	-1.879

Polar
3z²-r²	-3.757
x²-y²	-0.067
xy	0.262
xz	-0.618
yz	0.048

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

	x	y	z
x	12.618	0.964	-0.416
y	0.964	9.850	0.011
z	-0.416	0.011	7.666

<r²> (average value of r²) Å²

<r²>	222.496
(<r²>)^1/2	14.916

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

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

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