CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-235.945633
Energy at 298.15K	-235.957648
HF Energy	-235.945633
Nuclear repulsion energy	237.136780

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3020	46.57
2	A	3116	3012	26.89
3	A	3100	2997	2.82
4	A	3094	2991	39.59
5	A	3087	2984	39.07
6	A	3054	2952	20.15
7	A	3051	2949	17.13
8	A	3045	2944	22.28
9	A	3028	2927	30.07
10	A	3016	2916	21.76
11	A	3012	2912	50.21
12	A	2996	2896	32.31
13	A	1731	1673	2.06
14	A	1510	1460	3.66
15	A	1504	1454	9.37
16	A	1498	1448	3.08
17	A	1491	1442	7.97
18	A	1490	1440	8.48
19	A	1485	1435	3.52
20	A	1479	1430	0.33
21	A	1423	1376	4.86
22	A	1419	1372	1.21
23	A	1410	1363	1.67
24	A	1384	1338	1.95
25	A	1355	1310	3.78
26	A	1289	1246	0.13
27	A	1234	1193	3.27
28	A	1142	1104	7.16
29	A	1098	1062	7.40
30	A	1088	1052	0.27
31	A	1066	1031	1.41
32	A	1044	1010	0.83
33	A	1008	974	3.75
34	A	987	955	8.14
35	A	925	895	1.61
36	A	858	829	11.78
37	A	791	765	1.31
38	A	752	727	1.45
39	A	558	539	4.48
40	A	495	479	2.81
41	A	400	387	0.44
42	A	321	310	0.56
43	A	307	297	0.24
44	A	229	221	0.22
45	A	189	183	0.89
46	A	129	125	0.13
47	A	113	109	0.70
48	A	59	57	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35991.1 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 34792.6 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.20692	0.06740	0.05707

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.528	-0.334	0.251
H2	-2.846	-0.844	1.164
H3	-3.213	-0.652	-0.539
H4	-2.665	0.734	0.404
C5	-0.090	1.591	-0.061
H6	-1.101	1.982	0.016
H7	0.395	2.079	-0.911
H8	0.455	1.903	0.833
C9	2.350	-0.327	0.544
H10	2.013	-0.806	1.464
H11	2.552	0.721	0.766
C12	1.303	-0.486	-0.568
H13	1.679	-0.001	-1.476
H14	1.189	-1.545	-0.805
C15	-1.114	-0.705	-0.092
H16	-0.959	-1.770	-0.244
C17	-0.054	0.093	-0.228
H18	3.295	-0.788	0.251

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0932	1.0933	1.0880	3.1222	2.7302	3.9643	3.7734	4.8869	4.7236	5.2138	3.9200	4.5596	4.0495	1.5010	2.1839	2.5557	5.8405
H2	1.0932		1.7530	1.7609	3.8770	3.5142	4.8328	4.3073	5.2592	4.8689	5.6351	4.5107	5.3066	4.5450	2.1440	2.5307	3.2579	6.2095
H3	1.0933	1.7530		1.7638	3.8747	3.4210	4.5400	4.6757	5.6770	5.5989	6.0683	4.5187	5.0232	4.4999	2.1463	2.5337	3.2605	6.5573
H4	1.0880	1.7609	1.7638		2.7541	2.0381	3.5922	3.3594	5.1288	5.0382	5.2301	4.2639	4.7905	4.6386	2.1735	3.0992	2.7623	6.1538
C5	3.1222	3.8770	3.8747	2.7541		1.0873	1.0930	1.0926	3.1623	3.5347	2.9018	2.5514	2.7683	3.4677	2.5149	3.4766	1.5077	4.1490
H6	2.7302	3.5142	3.4210	2.0381	1.0873		1.7628	1.7595	4.1864	4.4237	3.9371	3.4944	3.7266	4.2850	2.6895	3.7638	2.1736	5.2016
H7	3.9643	4.8328	4.5400	3.5922	1.0930	1.7628		1.7541	3.4249	4.0721	3.0510	2.7421	2.5087	3.7116	3.2713	4.1343	2.1476	4.2403
H8	3.7734	4.3073	4.6757	3.3594	1.0926	1.7595	1.7541		2.9412	3.1880	2.4084	2.8964	3.2332	3.8873	3.1813	4.0803	2.1586	3.9555
C9	4.8869	5.2592	5.6770	5.1288	3.1623	4.1864	3.4249	2.9412		1.0910	1.0904	1.5361	2.1527	2.1562	3.5428	3.6948	2.5598	1.0910
H10	4.7236	4.8689	5.5989	5.0382	3.5347	4.4237	4.0721	3.1880	1.0910		1.7635	2.1769	3.0662	2.5244	3.4946	3.5606	2.8183	1.7653
H11	5.2138	5.6351	6.0683	5.2301	2.9018	3.9371	3.0510	2.4084	1.0904	1.7635		2.1903	2.5112	3.0754	4.0266	4.4217	2.8588	1.7588
C12	3.9200	4.5107	4.5187	4.2639	2.5514	3.4944	2.7421	2.8964	1.5361	2.1769	2.1903		1.0953	1.0912	2.4734	2.6208	1.5138	2.1755
H13	4.5596	5.3066	5.0232	4.7905	2.7683	3.7266	2.5087	3.2332	2.1527	3.0662	2.5112	1.0953		1.7533	3.1961	3.4066	2.1376	2.4923
H14	4.0495	4.5450	4.4999	4.6386	3.4677	4.2850	3.7116	3.8873	2.1562	2.5244	3.0754	1.0912	1.7533		2.5537	2.2315	2.1360	2.4743
C15	1.5010	2.1440	2.1463	2.1735	2.5149	2.6895	3.2713	3.1813	3.5428	3.4946	4.0266	2.4734	3.1961	2.5537		1.0869	1.3344	4.4237
H16	2.1839	2.5307	2.5337	3.0992	3.4766	3.7638	4.1343	4.0803	3.6948	3.5606	4.4217	2.6208	3.4066	2.2315	1.0869		2.0713	4.3937
C17	2.5557	3.2579	3.2605	2.7623	1.5077	2.1736	2.1476	2.1586	2.5598	2.8183	2.8588	1.5138	2.1376	2.1360	1.3344	2.0713		3.4959
H18	5.8405	6.2095	6.5573	6.1538	4.1490	5.2016	4.2403	3.9555	1.0910	1.7653	1.7588	2.1755	2.4923	2.4743	4.4237	4.3937	3.4959

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	114.154	C1	C15	C17	128.584
H2	C1	H3	106.595	H2	C1	H4	107.668
H2	C1	C15	110.494	H3	C1	H4	107.922
H3	C1	C15	110.675	H4	C1	C15	113.212
C5	C17	C12	115.218	C5	C17	C15	124.361
H6	C5	H7	107.898	H6	C5	H8	107.634
H6	C5	C17	112.774	H7	C5	H8	106.746
H7	C5	C17	110.314	H8	C5	C17	111.222
C9	C12	H13	108.631	C9	C12	H14	109.129
C9	C12	C17	114.127	H10	C9	H11	107.894
H10	C9	C12	110.775	H10	C9	H18	107.998
H11	C9	C12	111.890	H11	C9	H18	107.464
C12	C9	H18	110.660	C12	C17	C15	120.421
H13	C12	H14	106.626	H13	C12	C17	108.976
H14	C12	C17	109.085	H16	C15	C17	117.262

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.287
2	H	0.098
3	H	0.098
4	H	0.091
5	C	-0.302
6	H	0.095
7	H	0.093
8	H	0.096
9	C	-0.294
10	H	0.094
11	H	0.091
12	C	-0.153
13	H	0.082
14	H	0.083
15	C	-0.145
16	H	0.098
17	C	0.066
18	H	0.096

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

	x	y	z	Total
	0.020	0.169	0.007	0.171
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.620	0.205	-0.651
y	0.205	-39.425	0.078
z	-0.651	0.078	-41.444

Traceless
	x	y	z
x	0.815	0.205	-0.651
y	0.205	1.106	0.078
z	-0.651	0.078	-1.921

Polar
3z²-r²	-3.842
x²-y²	-0.194
xy	0.205
xz	-0.651
yz	0.078

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

	x	y	z
x	13.777	0.970	-0.353
y	0.970	10.820	0.005
z	-0.353	0.005	8.699

<r²> (average value of r²) Å²

<r²>	223.339
(<r²>)^1/2	14.945

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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: B3LYPultrafine/cc-pVTZ

States and conformations

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