CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-235.785316
Energy at 298.15K	-235.797310
Nuclear repulsion energy	236.845846

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3026	40.13
2	A	3151	3020	33.14
3	A	3138	3007	31.98
4	A	3135	3005	9.59
5	A	3133	3003	31.09
6	A	3097	2968	25.72
7	A	3091	2963	20.96
8	A	3086	2958	13.70
9	A	3054	2927	30.92
10	A	3042	2915	19.32
11	A	3037	2911	48.63
12	A	3024	2898	34.91
13	A	1760	1687	1.64
14	A	1516	1453	3.37
15	A	1511	1448	8.91
16	A	1504	1441	4.23
17	A	1495	1433	9.59
18	A	1493	1431	7.77
19	A	1489	1427	2.53
20	A	1481	1419	0.60
21	A	1428	1369	3.69
22	A	1424	1365	3.45
23	A	1412	1354	1.76
24	A	1376	1319	1.83
25	A	1359	1303	3.77
26	A	1287	1234	0.21
27	A	1240	1188	4.47
28	A	1146	1099	6.88
29	A	1100	1054	5.82
30	A	1092	1047	3.72
31	A	1059	1015	0.55
32	A	1045	1002	0.38
33	A	1017	975	4.75
34	A	996	954	8.28
35	A	936	897	1.20
36	A	855	819	12.60
37	A	790	757	2.25
38	A	761	729	1.67
39	A	552	529	4.74
40	A	493	473	2.76
41	A	400	383	0.53
42	A	318	305	0.62
43	A	307	294	0.31
44	A	236	226	0.07
45	A	190	183	0.86
46	A	135	129	0.08
47	A	115	110	1.05
48	A	60	58	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36260.3 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 34751.9 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 B3PW91/6-31G**

A	B	C
0.20788	0.06720	0.05691

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.530	-0.335	0.248
H2	-2.852	-0.829	1.174
H3	-3.220	-0.671	-0.537
H4	-2.677	0.739	0.380
C5	-0.086	1.593	-0.061
H6	-1.096	1.985	0.073
H7	0.349	2.086	-0.940
H8	0.508	1.916	0.803
C9	2.353	-0.330	0.539
H10	2.017	-0.800	1.469
H11	2.563	0.723	0.754
C12	1.300	-0.489	-0.565
H13	1.679	-0.013	-1.482
H14	1.183	-1.554	-0.797
C15	-1.118	-0.705	-0.089
H16	-0.954	-1.773	-0.239
C17	-0.051	0.097	-0.223
H18	3.298	-0.798	0.246

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	1.0924	3.1287	2.7332	3.9453	3.8220	4.8917	4.7311	5.2263	3.9191	4.5619	4.0455	1.4977	2.1884	2.5604	5.8465
H2	1.0976		1.7575	1.7659	3.8782	3.4943	4.8178	4.3541	5.2666	4.8774	5.6479	4.5144	5.3144	4.5486	2.1481	2.5477	3.2640	6.2193
H3	1.0975	1.7575		1.7680	3.8955	3.4550	4.5280	4.7313	5.6858	5.6092	6.0867	4.5241	5.0320	4.4981	2.1490	2.5371	3.2757	6.5658
H4	1.0924	1.7659	1.7680		2.7632	2.0358	3.5656	3.4213	5.1441	5.0579	5.2526	4.2685	4.7960	4.6413	2.1754	3.1084	2.7694	6.1705
C5	3.1287	3.8782	3.8955	2.7632		1.0915	1.0976	1.0969	3.1633	3.5345	2.9049	2.5522	2.7773	3.4726	2.5193	3.4810	1.5051	4.1550
H6	2.7332	3.4943	3.4550	2.0358	1.0915		1.7679	1.7636	4.1796	4.4041	3.9298	3.5032	3.7562	4.2984	2.6944	3.7736	2.1777	5.2039
H7	3.9453	4.8178	4.5280	3.5656	1.0976	1.7679		1.7581	3.4696	4.1128	3.1029	2.7710	2.5431	3.7373	3.2660	4.1331	2.1514	4.2916
H8	3.8220	4.3541	4.7313	3.4213	1.0969	1.7636	1.7581		2.9180	3.1778	2.3764	2.8781	3.2109	3.8802	3.2105	4.1027	2.1615	3.9317
C9	4.8917	5.2666	5.6858	5.1441	3.1633	4.1796	3.4696	2.9180		1.0949	1.0946	1.5334	2.1537	2.1569	3.5473	3.6910	2.5578	1.0949
H10	4.7311	4.8774	5.6092	5.0579	3.5345	4.4041	4.1128	3.1778	1.0949		1.7689	2.1785	3.0725	2.5291	3.5021	3.5623	2.8188	1.7713
H11	5.2263	5.6479	6.0867	5.2526	2.9049	3.9298	3.1029	2.3764	1.0946	1.7689		2.1913	2.5143	3.0811	4.0371	4.4253	2.8598	1.7641
C12	3.9191	4.5144	4.5241	4.2685	2.5522	3.5032	2.7710	2.8781	1.5334	2.1785	2.1913		1.1003	1.0962	2.4747	2.6147	1.5125	2.1775
H13	4.5619	5.3144	5.0320	4.7960	2.7773	3.7562	2.5431	3.2109	2.1537	3.0725	2.5143	1.1003		1.7578	3.2004	3.4018	2.1419	2.4943
H14	4.0455	4.5486	4.4981	4.6413	3.4726	4.2984	3.7373	3.8802	2.1569	2.5291	3.0811	1.0962	1.7578		2.5534	2.2194	2.1401	2.4760
C15	1.4977	2.1481	2.1490	2.1754	2.5193	2.6944	3.2660	3.2105	3.5473	3.5021	4.0371	2.4747	3.2004	2.5534		1.0914	1.3419	4.4299
H16	2.1884	2.5477	2.5371	3.1084	3.4810	3.7736	4.1331	4.1027	3.6910	3.5623	4.4253	2.6147	3.4018	2.2194	1.0914		2.0771	4.3891
C17	2.5604	3.2640	3.2757	2.7694	1.5051	2.1777	2.1514	2.1615	2.5578	2.8188	2.8598	1.5125	2.1419	2.1401	1.3419	2.0771		3.4982
H18	5.8465	6.2193	6.5658	6.1705	4.1550	5.2039	4.2916	3.9317	1.0949	1.7713	1.7641	2.1775	2.4943	2.4760	4.4299	4.3891	3.4982

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	114.481	C1	C15	C17	128.680
H2	C1	H3	106.388	H2	C1	H4	107.486
H2	C1	C15	110.782	H3	C1	H4	107.674
H3	C1	C15	110.861	H4	C1	C15	113.332
C5	C17	C12	115.513	C5	C17	C15	124.385
H6	C5	H7	107.726	H6	C5	H8	107.390
H6	C5	C17	113.036	H7	C5	H8	106.478
H7	C5	C17	110.529	H8	C5	C17	111.379
C9	C12	H13	108.605	C9	C12	H14	109.085
C9	C12	C17	114.220	H10	C9	H11	107.787
H10	C9	C12	110.859	H10	C9	H18	107.977
H11	C9	C12	111.907	H11	C9	H18	107.359
C12	C9	H18	110.781	C12	C17	C15	120.101
H13	C12	H14	106.320	H13	C12	C17	109.110
H14	C12	C17	109.204	H16	C15	C17	116.839

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.424
2	H	0.139
3	H	0.138
4	H	0.129
5	C	-0.434
6	H	0.130
7	H	0.134
8	H	0.140
9	C	-0.387
10	H	0.134
11	H	0.128
12	C	-0.283
13	H	0.123
14	H	0.123
15	C	-0.145
16	H	0.100
17	C	0.130
18	H	0.127

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

	x	y	z	Total
	0.038	0.167	0.042	0.176
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.183	0.233	-0.625
y	0.233	-38.236	0.086
z	-0.625	0.086	-40.374

Traceless
	x	y	z
x	1.122	0.233	-0.625
y	0.233	1.043	0.086
z	-0.625	0.086	-2.165

Polar
3z²-r²	-4.329
x²-y²	0.053
xy	0.233
xz	-0.625
yz	0.086

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>	222.989
(<r²>)^1/2	14.933

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

using model chemistry: B3PW91/6-31G**

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**

States and conformations

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