CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-235.800469
Energy at 298.15K	-235.812708
HF Energy	-235.800469
Nuclear repulsion energy	236.987890

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3023	38.75
2	A	3165	3015	38.08
3	A	3151	3001	2.60
4	A	3146	2997	39.47
5	A	3141	2993	38.33
6	A	3114	2966	24.22
7	A	3112	2964	19.69
8	A	3103	2956	13.40
9	A	3061	2916	32.79
10	A	3056	2911	20.23
11	A	3053	2908	57.66
12	A	3040	2896	37.95
13	A	1777	1693	2.59
14	A	1526	1454	2.46
15	A	1519	1447	18.95
16	A	1515	1444	4.29
17	A	1507	1436	7.47
18	A	1503	1432	12.52
19	A	1499	1428	6.17
20	A	1490	1420	2.19
21	A	1440	1372	3.63
22	A	1433	1365	6.08
23	A	1422	1354	4.78
24	A	1394	1328	1.22
25	A	1371	1306	2.45
26	A	1295	1234	0.13
27	A	1249	1189	2.88
28	A	1155	1100	6.37
29	A	1107	1054	5.90
30	A	1103	1051	2.45
31	A	1071	1020	2.44
32	A	1048	998	1.82
33	A	1029	980	3.12
34	A	1007	959	8.52
35	A	944	899	2.00
36	A	870	829	14.44
37	A	809	771	1.87
38	A	765	729	1.45
39	A	560	533	5.31
40	A	498	474	3.79
41	A	419	399	0.27
42	A	330	314	0.25
43	A	318	303	0.68
44	A	271	258	0.10
45	A	200	191	1.28
46	A	150	143	0.31
47	A	113	108	1.12
48	A	84	80	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36552.3 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 34819.7 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 wB97X-D/cc-pVDZ

A	B	C
0.20943	0.06724	0.05706

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.530	-0.333	0.252
H2	-2.842	-0.832	1.177
H3	-3.220	-0.663	-0.533
H4	-2.672	0.740	0.393
C5	-0.084	1.594	-0.063
H6	-1.092	1.991	0.063
H7	0.362	2.080	-0.939
H8	0.505	1.906	0.807
C9	2.345	-0.329	0.547
H10	1.988	-0.783	1.476
H11	2.563	0.725	0.748
C12	1.303	-0.491	-0.569
H13	1.685	-0.013	-1.481
H14	1.188	-1.556	-0.799
C15	-1.117	-0.705	-0.094
H16	-0.954	-1.772	-0.251
C17	-0.051	0.096	-0.229
H18	3.287	-0.812	0.271

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0962	1.0961	1.0920	3.1298	2.7396	3.9505	3.8120	4.8837	4.7018	5.2250	3.9227	4.5687	4.0524	1.5016	2.1924	2.5607	5.8367
H2	1.0962		1.7595	1.7655	3.8770	3.5034	4.8194	4.3401	5.2495	4.8392	5.6411	4.5104	5.3135	4.5466	2.1466	2.5472	3.2595	6.1959
H3	1.0961	1.7595		1.7678	3.8920	3.4534	4.5298	4.7189	5.6785	5.5829	6.0833	4.5261	5.0380	4.5052	2.1489	2.5384	3.2721	6.5583
H4	1.0920	1.7655	1.7678		2.7634	2.0420	3.5741	3.4094	5.1322	5.0209	5.2472	4.2709	4.8025	4.6469	2.1784	3.1110	2.7694	6.1595
C5	3.1298	3.8770	3.8920	2.7634		1.0911	1.0967	1.0959	3.1569	3.5086	2.9014	2.5542	2.7784	3.4754	2.5205	3.4815	1.5075	4.1550
H6	2.7396	3.5034	3.4534	2.0420	1.0911		1.7680	1.7635	4.1747	4.3792	3.9283	3.5064	3.7565	4.3037	2.7009	3.7786	2.1818	5.2038
H7	3.9505	4.8194	4.5298	3.5741	1.0967	1.7680		1.7606	3.4562	4.0839	3.0870	2.7633	2.5349	3.7315	3.2651	4.1287	2.1483	4.2886
H8	3.8120	4.3401	4.7189	3.4094	1.0959	1.7635	1.7606		2.9068	3.1434	2.3741	2.8769	3.2110	3.8772	3.2032	4.0960	2.1588	3.9269
C9	4.8837	5.2495	5.6785	5.1322	3.1569	4.1747	3.4562	2.9068		1.0947	1.0942	1.5351	2.1557	2.1579	3.5406	3.6883	2.5543	1.0943
H10	4.7018	4.8392	5.5829	5.0209	3.5086	4.3792	4.0839	3.1434	1.0947		1.7706	2.1761	3.0710	2.5327	3.4796	3.5517	2.7995	1.7725
H11	5.2250	5.6411	6.0833	5.2472	2.9014	3.9283	3.0870	2.3741	1.0942	1.7706		2.1906	2.5064	3.0797	4.0364	4.4272	2.8609	1.7647
C12	3.9227	4.5104	4.5261	4.2709	2.5542	3.5064	2.7633	2.8769	1.5351	2.1761	2.1906		1.0990	1.0954	2.4750	2.6143	1.5145	2.1786
H13	4.5687	5.3135	5.0380	4.8025	2.7784	3.7565	2.5349	3.2110	2.1557	3.0710	2.5064	1.0990		1.7587	3.2024	3.4020	2.1438	2.5053
H14	4.0524	4.5466	4.5052	4.6469	3.4754	4.3037	3.7315	3.8772	2.1579	2.5327	3.0797	1.0954	1.7587		2.5560	2.2216	2.1422	2.4709
C15	1.5016	2.1466	2.1489	2.1784	2.5205	2.7009	3.2651	3.2032	3.5406	3.4796	4.0364	2.4750	3.2024	2.5560		1.0906	1.3395	4.4203
H16	2.1924	2.5472	2.5384	3.1110	3.4815	3.7786	4.1287	4.0960	3.6883	3.5517	4.4272	2.6143	3.4020	2.2216	1.0906		2.0744	4.3797
C17	2.5607	3.2595	3.2721	2.7694	1.5075	2.1818	2.1483	2.1588	2.5543	2.7995	2.8609	1.5145	2.1438	2.1422	1.3395	2.0744		3.4959
H18	5.8367	6.1959	6.5583	6.1595	4.1550	5.2038	4.2886	3.9269	1.0943	1.7725	1.7647	2.1786	2.5053	2.4709	4.4203	4.3797	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	114.582	C1	C15	C17	128.571
H2	C1	H3	106.751	H2	C1	H4	107.572
H2	C1	C15	110.476	H3	C1	H4	107.783
H3	C1	C15	110.664	H4	C1	C15	113.319
C5	C17	C12	115.388	C5	C17	C15	124.474
H6	C5	H7	107.828	H6	C5	H8	107.482
H6	C5	C17	113.226	H7	C5	H8	106.825
H7	C5	C17	110.163	H8	C5	C17	111.048
C9	C12	H13	108.720	C9	C12	H14	109.093
C9	C12	C17	113.771	H10	C9	H11	107.975
H10	C9	C12	110.565	H10	C9	H18	108.138
H11	C9	C12	111.755	H11	C9	H18	107.475
C12	C9	H18	110.787	C12	C17	C15	120.139
H13	C12	H14	106.539	H13	C12	C17	109.193
H14	C12	C17	109.273	H16	C15	C17	116.847

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.711
2	H	0.165
3	H	0.164
4	H	0.145
5	C	-0.626
6	H	0.148
7	H	0.162
8	H	0.167
9	C	-0.567
10	H	0.163
11	H	0.152
12	C	-0.112
13	H	0.151
14	H	0.142
15	C	-0.082
16	H	0.130
17	C	0.254
18	H	0.157

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

	x	y	z	Total
	0.067	0.174	0.046	0.192
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.021	0.181	-0.717
y	0.181	-38.999	0.045
z	-0.717	0.045	-41.378

Traceless
	x	y	z
x	1.168	0.181	-0.717
y	0.181	1.201	0.045
z	-0.717	0.045	-2.368

Polar
3z²-r²	-4.737
x²-y²	-0.022
xy	0.181
xz	-0.717
yz	0.045

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

	x	y	z
x	13.207	1.076	-0.327
y	1.076	10.453	-0.025
z	-0.327	-0.025	8.658

<r²> (average value of r²) Å²

<r²>	222.984
(<r²>)^1/2	14.933

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

using model chemistry: wB97X-D/cc-pVDZ

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: wB97X-D/cc-pVDZ

States and conformations

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