CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-235.801612
Energy at 298.15K	-235.813688
Nuclear repulsion energy	235.815925

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3030	59.81
2	A	3140	3021	30.70
3	A	3125	3006	3.59
4	A	3123	3004	42.60
5	A	3117	2999	47.09
6	A	3078	2961	34.87
7	A	3071	2954	28.78
8	A	3069	2952	15.30
9	A	3043	2928	33.44
10	A	3031	2915	21.15
11	A	3025	2910	58.95
12	A	3009	2895	39.07
13	A	1752	1685	1.14
14	A	1553	1494	4.54
15	A	1548	1490	11.78
16	A	1544	1486	4.65
17	A	1537	1479	10.26
18	A	1534	1476	9.75
19	A	1531	1473	3.27
20	A	1525	1467	0.52
21	A	1470	1415	6.18
22	A	1457	1401	1.47
23	A	1453	1398	3.39
24	A	1428	1374	1.27
25	A	1384	1331	4.36
26	A	1315	1265	0.22
27	A	1261	1213	3.37
28	A	1172	1127	5.43
29	A	1126	1083	11.44
30	A	1116	1073	0.57
31	A	1098	1057	0.34
32	A	1075	1034	1.26
33	A	1033	993	3.85
34	A	1013	974	8.49
35	A	945	909	1.08
36	A	878	844	15.67
37	A	817	786	2.14
38	A	762	733	2.02
39	A	567	546	5.05
40	A	502	483	2.93
41	A	407	391	0.51
42	A	324	312	0.53
43	A	314	302	0.27
44	A	233	224	0.11
45	A	193	185	0.98
46	A	134	129	0.16
47	A	107	103	0.94
48	A	58	56	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36570.6 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 35181.0 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/6-31G

A	B	C
0.20495	0.06664	0.05645

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.539	-0.344	0.251
H2	-2.856	-0.841	1.179
H3	-3.232	-0.677	-0.534
H4	-2.685	0.731	0.388
C5	-0.091	1.604	-0.055
H6	-1.102	1.990	0.095
H7	0.330	2.104	-0.939
H8	0.513	1.925	0.804
C9	2.361	-0.341	0.548
H10	2.017	-0.842	1.461
H11	2.558	0.708	0.793
C12	1.311	-0.478	-0.577
H13	1.697	0.021	-1.480
H14	1.198	-1.540	-0.831
C15	-1.120	-0.710	-0.095
H16	-0.958	-1.778	-0.253
C17	-0.052	0.101	-0.227
H18	3.312	-0.796	0.248

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0993	1.0991	1.0935	3.1436	2.7457	3.9546	3.8436	4.9086	4.7401	5.2330	3.9399	4.5901	4.0701	1.5054	2.1929	2.5710	5.8683
H2	1.0993		1.7615	1.7680	3.8920	3.5025	4.8279	4.3757	5.2784	4.8812	5.6449	4.5360	5.3422	4.5787	2.1570	2.5555	3.2749	6.2380
H3	1.0991	1.7615		1.7695	3.9118	3.4711	4.5373	4.7533	5.7066	5.6182	6.1003	4.5476	5.0673	4.5234	2.1575	2.5425	3.2883	6.5919
H4	1.0935	1.7680	1.7695		2.7728	2.0441	3.5687	3.4397	5.1609	5.0730	5.2592	4.2847	4.8158	4.6606	2.1812	3.1123	2.7760	6.1900
C5	3.1436	3.8920	3.9118	2.7728		1.0925	1.0992	1.0984	3.1876	3.5674	2.9227	2.5641	2.7808	3.4858	2.5332	3.4969	1.5135	4.1756
H6	2.7457	3.5025	3.4711	2.0441	1.0925		1.7698	1.7656	4.1991	4.4290	3.9408	3.5166	3.7671	4.3140	2.7071	3.7868	2.1850	5.2223
H7	3.9546	4.8279	4.5373	3.5687	1.0992	1.7698		1.7619	3.5094	4.1576	3.1489	2.7860	2.5494	3.7475	3.2762	4.1468	2.1597	4.3260
H8	3.8436	4.3757	4.7533	3.4397	1.0984	1.7656	1.7619		2.9350	3.2169	2.3795	2.8841	3.2001	3.8921	3.2282	4.1222	2.1702	3.9429
C9	4.9086	5.2784	5.7066	5.1609	3.1876	4.1991	3.5094	2.9350		1.0965	1.0958	1.5446	2.1641	2.1656	3.5589	3.7035	2.5727	1.0963
H10	4.7401	4.8812	5.6182	5.0730	3.5674	4.4290	4.1576	3.2169	1.0965		1.7726	2.1870	3.0813	2.5322	3.5044	3.5585	2.8321	1.7750
H11	5.2330	5.6449	6.1003	5.2592	2.9227	3.9408	3.1489	2.3795	1.0958	1.7726		2.2001	2.5258	3.0891	4.0413	4.4314	2.8679	1.7688
C12	3.9399	4.5360	4.5476	4.2847	2.5641	3.5166	2.7860	2.8841	1.5446	2.1870	2.2001		1.1017	1.0975	2.4890	2.6343	1.5218	2.1876
H13	4.5901	5.3422	5.0673	4.8158	2.7808	3.7671	2.5494	3.2001	2.1641	3.0813	2.5258	1.1017		1.7623	3.2230	3.4332	2.1529	2.5022
H14	4.0701	4.5787	4.5234	4.6606	3.4858	4.3140	3.7475	3.8921	2.1656	2.5322	3.0891	1.0975	1.7623		2.5701	2.2447	2.1498	2.4870
C15	1.5054	2.1570	2.1575	2.1812	2.5332	2.7071	3.2762	3.2282	3.5589	3.5044	4.0413	2.4890	3.2230	2.5701		1.0914	1.3476	4.4462
H16	2.1929	2.5555	2.5425	3.1123	3.4969	3.7868	4.1468	4.1222	3.7035	3.5585	4.4314	2.6343	3.4332	2.2447	1.0914		2.0858	4.4095
C17	2.5710	3.2749	3.2883	2.7760	1.5135	2.1850	2.1597	2.1702	2.5727	2.8321	2.8679	1.5218	2.1529	2.1498	1.3476	2.0858		3.5141
H18	5.8683	6.2380	6.5919	6.1900	4.1756	5.2223	4.3260	3.9429	1.0963	1.7750	1.7688	2.1876	2.5022	2.4870	4.4462	4.4095	3.5141

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	114.284	C1	C15	C17	128.541
H2	C1	H3	106.504	H2	C1	H4	107.467
H2	C1	C15	110.853	H3	C1	H4	107.619
H3	C1	C15	110.909	H4	C1	C15	113.182
C5	C17	C12	115.293	C5	C17	C15	124.502
H6	C5	H7	107.708	H6	C5	H8	107.390
H6	C5	C17	112.967	H7	C5	H8	106.588
H7	C5	C17	110.502	H8	C5	C17	111.394
C9	C12	H13	108.566	C9	C12	H14	108.926
C9	C12	C17	114.066	H10	C9	H11	107.907
H10	C9	C12	110.660	H10	C9	H18	108.086
H11	C9	C12	111.740	H11	C9	H18	107.587
C12	C9	H18	110.714	C12	C17	C15	120.205
H13	C12	H14	106.515	H13	C12	C17	109.245
H14	C12	C17	109.250	H16	C15	C17	117.175

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.455
2	H	0.143
3	H	0.143
4	H	0.139
5	C	-0.475
6	H	0.140
7	H	0.140
8	H	0.147
9	C	-0.402
10	H	0.137
11	H	0.134
12	C	-0.306
13	H	0.127
14	H	0.130
15	C	-0.140
16	H	0.104
17	C	0.163
18	H	0.131

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

	x	y	z	Total
	0.040	0.180	0.046	0.190
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.711	0.213	-0.594
y	0.213	-38.764	0.113
z	-0.594	0.113	-40.855

Traceless
	x	y	z
x	1.098	0.213	-0.594
y	0.213	1.019	0.113
z	-0.594	0.113	-2.117

Polar
3z²-r²	-4.234
x²-y²	0.053
xy	0.213
xz	-0.594
yz	0.113

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

	x	y	z
x	12.047	1.117	-0.480
y	1.117	9.443	-0.012
z	-0.480	-0.012	7.157

<r²> (average value of r²) Å²

<r²>	225.039
(<r²>)^1/2	15.001

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

using model chemistry: B3LYP/6-31G

States and conformations

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

using model chemistry: B3LYP/6-31G

States and conformations

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