CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-234.264043
Energy at 298.15K	-234.276418
HF Energy	-234.264043
Nuclear repulsion energy	237.889016

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	2964	63.35
2	A	3266	2954	21.33
3	A	3245	2935	10.55
4	A	3225	2917	62.44
5	A	3212	2906	61.39
6	A	3196	2892	20.72
7	A	3191	2886	19.77
8	A	3184	2881	30.87
9	A	3159	2857	37.68
10	A	3155	2854	23.26
11	A	3151	2850	65.24
12	A	3138	2838	33.50
13	A	1875	1696	3.27
14	A	1625	1470	3.35
15	A	1619	1465	9.86
16	A	1618	1463	3.65
17	A	1609	1455	5.39
18	A	1607	1453	8.60
19	A	1601	1449	3.77
20	A	1597	1445	0.39
21	A	1548	1400	2.39
22	A	1543	1396	0.81
23	A	1531	1385	1.41
24	A	1496	1353	1.50
25	A	1478	1337	8.51
26	A	1391	1258	0.11
27	A	1329	1202	3.01
28	A	1231	1113	4.35
29	A	1192	1078	7.23
30	A	1167	1056	5.24
31	A	1166	1055	0.09
32	A	1131	1023	1.73
33	A	1083	980	2.00
34	A	1054	953	6.20
35	A	984	890	1.48
36	A	940	850	12.53
37	A	845	765	1.04
38	A	792	717	1.31
39	A	598	541	5.33
40	A	529	478	2.91
41	A	430	389	0.35
42	A	345	312	0.70
43	A	329	298	0.22
44	A	253	229	0.25
45	A	201	182	1.14
46	A	125	113	0.66
47	A	121	109	0.15
48	A	63	57	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38219.5 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 34573.3 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 HF/daug-cc-pVTZ

A	B	C
0.20931	0.06759	0.05722

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.527	-0.338	0.248
H2	-2.843	-0.862	1.145
H3	-3.197	-0.647	-0.548
H4	-2.675	0.718	0.416
C5	-0.087	1.594	-0.060
H6	-1.087	1.989	0.019
H7	0.392	2.069	-0.911
H8	0.460	1.902	0.824
C9	2.349	-0.328	0.537
H10	2.018	-0.794	1.459
H11	2.561	0.713	0.746
C12	1.297	-0.489	-0.563
H13	1.665	-0.015	-1.470
H14	1.183	-1.542	-0.790
C15	-1.108	-0.697	-0.090
H16	-0.949	-1.752	-0.241
C17	-0.057	0.094	-0.220
H18	3.280	-0.797	0.240

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0855	1.0856	1.0793	3.1275	2.7458	3.9570	3.7783	4.8844	4.7252	5.2192	3.9119	4.5422	4.0364	1.5023	2.1751	2.5511	5.8252
H2	1.0855		1.7434	1.7481	3.8828	3.5322	4.8248	4.3189	5.2538	4.8707	5.6424	4.4933	5.2796	4.5178	2.1357	2.5101	3.2462	6.1892
H3	1.0856	1.7434		1.7510	3.8640	3.4233	4.5152	4.6644	5.6595	5.5890	6.0560	4.4960	4.9885	4.4765	2.1386	2.5234	3.2425	6.5260
H4	1.0793	1.7481	1.7510		2.7737	2.0723	3.6046	3.3766	5.1333	5.0395	5.2466	4.2653	4.7888	4.6312	2.1713	3.0847	2.7658	6.1475
C5	3.1275	3.8828	3.8640	2.7737		1.0784	1.0856	1.0846	3.1599	3.5266	2.9048	2.5509	2.7648	3.4612	2.5084	3.4602	1.5084	4.1406
H6	2.7458	3.5322	3.4233	2.0723	1.0784		1.7487	1.7469	4.1768	4.4111	3.9329	3.4876	3.7156	4.2750	2.6882	3.7528	2.1698	5.1851
H7	3.9570	4.8248	4.5152	3.6046	1.0856	1.7487		1.7440	3.4168	4.0563	3.0478	2.7359	2.5052	3.6989	3.2520	4.1049	2.1397	4.2288
H8	3.7783	4.3189	4.6644	3.3766	1.0846	1.7469	1.7440		2.9367	3.1775	2.4151	2.8885	3.2228	3.8716	3.1707	4.0592	2.1511	3.9469
C9	4.8844	5.2538	5.6595	5.1333	3.1599	4.1768	3.4168	2.9367		1.0841	1.0831	1.5309	2.1431	2.1429	3.5327	3.6753	2.5574	1.0840
H10	4.7252	4.8707	5.5890	5.0395	3.5266	4.4111	4.0563	3.1775	1.0841		1.7530	2.1681	3.0505	2.5122	3.4899	3.5509	2.8128	1.7543
H11	5.2192	5.6424	6.0560	5.2466	2.9048	3.9329	3.0478	2.4151	1.0831	1.7530		2.1813	2.4982	3.0565	4.0188	4.4013	2.8584	1.7474
C12	3.9119	4.4933	4.4960	4.2653	2.5509	3.4876	2.7359	2.8885	1.5309	2.1681	2.1813		1.0875	1.0829	2.4597	2.5964	1.5134	2.1619
H13	4.5422	5.2796	4.9885	4.7888	2.7648	3.7156	2.5052	3.2228	2.1431	3.0505	2.4982	1.0875		1.7401	3.1717	3.3708	2.1303	2.4787
H14	4.0364	4.5178	4.4765	4.6312	3.4612	4.2750	3.6989	3.8716	2.1429	2.5122	3.0565	1.0829	1.7401		2.5402	2.2113	2.1306	2.4521
C15	1.5023	2.1357	2.1386	2.1713	2.5084	2.6882	3.2520	3.1707	3.5327	3.4899	4.0188	2.4597	3.1717	2.5402		1.0779	1.3222	4.4017
H16	2.1751	2.5101	2.5234	3.0847	3.4602	3.7528	4.1049	4.0592	3.6753	3.5509	4.4013	2.5964	3.3708	2.2113	1.0779		2.0508	4.3620
C17	2.5511	3.2462	3.2425	2.7658	1.5084	2.1698	2.1397	2.1511	2.5574	2.8128	2.8584	1.5134	2.1303	2.1306	1.3222	2.0508		3.4846
H18	5.8252	6.1892	6.5260	6.1475	4.1406	5.1851	4.2288	3.9469	1.0840	1.7543	1.7474	2.1619	2.4787	2.4521	4.4017	4.3620	3.4846

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	113.906	C1	C15	C17	129.049
H2	C1	H3	106.834	H2	C1	H4	107.697
H2	C1	C15	110.192	H3	C1	H4	107.950
H3	C1	C15	110.415	H4	C1	C15	113.489
C5	C17	C12	115.163	C5	C17	C15	124.662
H6	C5	H7	107.819	H6	C5	H8	107.731
H6	C5	C17	112.975	H7	C5	H8	106.946
H7	C5	C17	110.074	H8	C5	C17	111.053
C9	C12	H13	108.683	C9	C12	H14	108.938
C9	C12	C17	114.289	H10	C9	H11	107.975
H10	C9	C12	110.856	H10	C9	H18	108.027
H11	C9	C12	111.981	H11	C9	H18	107.475
C12	C9	H18	110.371	C12	C17	C15	120.173
H13	C12	H14	106.600	H13	C12	C17	108.882
H14	C12	C17	109.171	H16	C15	C17	117.045

Electronic energy levels

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

Number	Element	Mulliken
1	C	-1.129
2	H	0.284
3	H	0.345
4	H	0.251
5	C	-1.745
6	H	0.304
7	H	0.194
8	H	0.214
9	C	-1.284
10	H	0.480
11	H	0.256
12	C	-0.448
13	H	0.194
14	H	0.269
15	C	-0.267
16	H	0.721
17	C	1.198
18	H	0.164

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

	x	y	z	Total
	0.058	0.176	0.008	0.185
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.612	0.178	-0.698
y	0.178	-39.218	0.073
z	-0.698	0.073	-41.519

Traceless
	x	y	z
x	0.757	0.178	-0.698
y	0.178	1.347	0.073
z	-0.698	0.073	-2.104

Polar
3z²-r²	-4.208
x²-y²	-0.394
xy	0.178
xz	-0.698
yz	0.073

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

	x	y	z
x	13.230	1.024	-0.240
y	1.024	10.502	-0.027
z	-0.240	-0.027	8.849

<r²> (average value of r²) Å²

<r²>	222.438
(<r²>)^1/2	14.914

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

using model chemistry: HF/daug-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: HF/daug-cc-pVTZ

States and conformations

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