CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-234.263896
Energy at 298.15K	-234.276303
Nuclear repulsion energy	237.896845

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	2983	63.92
2	A	3266	2974	20.63
3	A	3245	2954	10.70
4	A	3225	2936	62.59
5	A	3212	2925	61.50
6	A	3197	2910	20.22
7	A	3191	2905	20.17
8	A	3184	2899	30.96
9	A	3159	2876	37.93
10	A	3155	2873	22.98
11	A	3151	2868	65.11
12	A	3138	2857	33.52
13	A	1875	1707	3.26
14	A	1626	1480	3.34
15	A	1619	1474	10.01
16	A	1618	1473	3.56
17	A	1609	1465	5.43
18	A	1607	1463	8.53
19	A	1602	1458	3.75
20	A	1597	1454	0.41
21	A	1548	1409	2.37
22	A	1543	1405	0.81
23	A	1531	1394	1.41
24	A	1496	1362	1.51
25	A	1478	1346	8.50
26	A	1391	1266	0.11
27	A	1329	1210	3.01
28	A	1231	1121	4.33
29	A	1192	1085	7.27
30	A	1167	1062	4.96
31	A	1167	1062	0.35
32	A	1131	1030	1.75
33	A	1083	986	1.99
34	A	1054	959	6.21
35	A	984	896	1.48
36	A	940	856	12.56
37	A	846	770	1.05
38	A	792	721	1.31
39	A	598	544	5.34
40	A	529	481	2.91
41	A	430	392	0.35
42	A	345	314	0.71
43	A	329	300	0.22
44	A	253	230	0.25
45	A	201	183	1.15
46	A	124	113	0.66
47	A	120	109	0.14
48	A	63	57	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38221.0 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 34796.4 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/aug-cc-pVTZ

A	B	C
0.20940	0.06759	0.05722

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.527	-0.337	0.249
H2	-2.842	-0.858	1.147
H3	-3.197	-0.649	-0.547
H4	-2.675	0.719	0.413
C5	-0.087	1.593	-0.061
H6	-1.087	1.989	0.013
H7	0.397	2.068	-0.909
H8	0.457	1.902	0.826
C9	2.349	-0.328	0.537
H10	2.018	-0.792	1.459
H11	2.561	0.714	0.744
C12	1.296	-0.490	-0.563
H13	1.665	-0.017	-1.470
H14	1.183	-1.543	-0.788
C15	-1.109	-0.697	-0.090
H16	-0.950	-1.752	-0.240
C17	-0.057	0.094	-0.220
H18	3.280	-0.796	0.241

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	3.1270	2.7459	3.9590	3.7747	4.8845	4.7258	5.2189	3.9118	4.5419	4.0365	1.5022	2.1751	2.5509	5.8254
H2	1.0855		1.7434	1.7481	3.8807	3.5316	4.8249	4.3127	5.2532	4.8704	5.6410	4.4928	5.2790	4.5180	2.1356	2.5111	3.2453	6.1890
H3	1.0856	1.7434		1.7510	3.8653	3.4243	4.5201	4.6627	5.6600	5.5896	6.0563	4.4965	4.9892	4.4769	2.1385	2.5225	3.2433	6.5266
H4	1.0793	1.7481	1.7510		2.7729	2.0722	3.6060	3.3730	5.1335	5.0405	5.2464	4.2650	4.7878	4.6311	2.1711	3.0846	2.7654	6.1476
C5	3.1270	3.8807	3.8653	2.7729		1.0784	1.0856	1.0847	3.1590	3.5256	2.9034	2.5508	2.7652	3.4612	2.5083	3.4601	1.5084	4.1397
H6	2.7459	3.5316	3.4243	2.0722	1.0784		1.7487	1.7469	4.1770	4.4123	3.9328	3.4872	3.7143	4.2746	2.6882	3.7527	2.1697	5.1850
H7	3.9590	4.8249	4.5201	3.6060	1.0856	1.7487		1.7439	3.4120	4.0518	3.0414	2.7341	2.5040	3.6981	3.2532	4.1058	2.1397	4.2240
H8	3.7747	4.3127	4.6627	3.3730	1.0847	1.7469	1.7439		2.9383	3.1772	2.4174	2.8906	3.2266	3.8730	3.1690	4.0580	2.1511	3.9490
C9	4.8845	5.2532	5.6600	5.1335	3.1590	4.1770	3.4120	2.9383		1.0841	1.0831	1.5309	2.1430	2.1430	3.5331	3.6761	2.5572	1.0840
H10	4.7258	4.8704	5.5896	5.0405	3.5256	4.4123	4.0518	3.1772	1.0841		1.7531	2.1682	3.0505	2.5123	3.4908	3.5523	2.8129	1.7543
H11	5.2189	5.6410	6.0563	5.2464	2.9034	3.9328	3.0414	2.4174	1.0831	1.7531		2.1812	2.4980	3.0565	4.0189	4.4018	2.8580	1.7474
C12	3.9118	4.4928	4.4965	4.2650	2.5508	3.4872	2.7341	2.8906	1.5309	2.1682	2.1812		1.0875	1.0828	2.4598	2.5966	1.5134	2.1619
H13	4.5419	5.2790	4.9892	4.7878	2.7652	3.7143	2.5040	3.2266	2.1430	3.0505	2.4980	1.0875		1.7401	3.1716	3.3705	2.1303	2.4784
H14	4.0365	4.5180	4.4769	4.6311	3.4612	4.2746	3.6981	3.8730	2.1430	2.5123	3.0565	1.0828	1.7401		2.5404	2.2116	2.1306	2.4522
C15	1.5022	2.1356	2.1385	2.1711	2.5083	2.6882	3.2532	3.1690	3.5331	3.4908	4.0189	2.4598	3.1716	2.5404		1.0778	1.3222	4.4022
H16	2.1751	2.5111	2.5225	3.0846	3.4601	3.7527	4.1058	4.0580	3.6761	3.5523	4.4018	2.5966	3.3705	2.2116	1.0778		2.0508	4.3629
C17	2.5509	3.2453	3.2433	2.7654	1.5084	2.1697	2.1397	2.1511	2.5572	2.8129	2.8580	1.5134	2.1303	2.1306	1.3222	2.0508		3.4845
H18	5.8254	6.1890	6.5266	6.1476	4.1397	5.1850	4.2240	3.9490	1.0840	1.7543	1.7474	2.1619	2.4784	2.4522	4.4022	4.3629	3.4845

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	113.916	C1	C15	C17	129.039
H2	C1	H3	106.833	H2	C1	H4	107.696
H2	C1	C15	110.195	H3	C1	H4	107.952
H3	C1	C15	110.419	H4	C1	C15	113.484
C5	C17	C12	115.162	C5	C17	C15	124.654
H6	C5	H7	107.821	H6	C5	H8	107.729
H6	C5	C17	112.969	H7	C5	H8	106.941
H7	C5	C17	110.081	H8	C5	C17	111.057
C9	C12	H13	108.676	C9	C12	H14	108.944
C9	C12	C17	114.282	H10	C9	H11	107.977
H10	C9	C12	110.863	H10	C9	H18	108.028
H11	C9	C12	111.972	H11	C9	H18	107.476
C12	C9	H18	110.369	C12	C17	C15	120.182
H13	C12	H14	106.603	H13	C12	C17	108.883
H14	C12	C17	109.176	H16	C15	C17	117.045

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.870
2	H	0.234
3	H	0.258
4	H	0.354
5	C	-0.976
6	H	0.315
7	H	0.229
8	H	0.215
9	C	-0.946
10	H	0.277
11	H	0.287
12	C	-0.484
13	H	0.278
14	H	0.203
15	C	-0.858
16	H	0.054
17	C	1.155
18	H	0.276

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

	x	y	z	Total
	0.059	0.175	0.009	0.185
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.612	0.178	-0.699
y	0.178	-39.218	0.073
z	-0.699	0.073	-41.521

Traceless
	x	y	z
x	0.758	0.178	-0.699
y	0.178	1.348	0.073
z	-0.699	0.073	-2.105

Polar
3z²-r²	-4.211
x²-y²	-0.394
xy	0.178
xz	-0.699
yz	0.073

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

	x	y	z
x	13.229	1.024	-0.241
y	1.024	10.497	-0.028
z	-0.241	-0.028	8.845

<r²> (average value of r²) Å²

<r²>	222.423
(<r²>)^1/2	14.914

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

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

States and conformations

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