CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-234.268758
Energy at 298.15K	-234.281148
HF Energy	-234.268758
Nuclear repulsion energy	237.904800

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	2973	64.87
2	A	3269	2963	21.27
3	A	3248	2944	10.44
4	A	3228	2926	62.56
5	A	3216	2915	61.73
6	A	3200	2900	21.89
7	A	3194	2895	19.90
8	A	3188	2889	32.09
9	A	3162	2866	37.43
10	A	3158	2862	23.26
11	A	3153	2858	65.01
12	A	3141	2847	34.06
13	A	1877	1701	3.13
14	A	1626	1474	3.27
15	A	1619	1468	10.21
16	A	1618	1467	3.60
17	A	1609	1459	5.30
18	A	1607	1456	8.51
19	A	1602	1452	3.79
20	A	1598	1448	0.36
21	A	1548	1403	2.49
22	A	1544	1399	0.82
23	A	1531	1388	1.46
24	A	1496	1356	1.54
25	A	1478	1340	8.19
26	A	1390	1260	0.13
27	A	1329	1204	3.01
28	A	1231	1115	4.27
29	A	1192	1080	7.20
30	A	1167	1057	5.25
31	A	1166	1057	0.21
32	A	1131	1025	1.65
33	A	1083	982	1.95
34	A	1054	955	6.19
35	A	984	892	1.47
36	A	941	853	12.32
37	A	846	767	1.04
38	A	793	718	1.28
39	A	598	542	5.19
40	A	529	480	2.78
41	A	431	390	0.36
42	A	345	312	0.73
43	A	330	299	0.22
44	A	253	230	0.24
45	A	201	182	1.09
46	A	125	113	0.61
47	A	120	109	0.12
48	A	64	58	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38244.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34664.6 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/Def2TZVPP

A	B	C
0.20941	0.06759	0.05722

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.517	-0.362	0.247
H2	-2.819	-0.877	1.154
H3	-3.187	-0.695	-0.539
H4	-2.687	0.692	0.399
C5	-0.110	1.603	-0.047
H6	-1.110	1.981	0.083
H7	0.318	2.093	-0.916
H8	0.472	1.919	0.810
C9	2.348	-0.344	0.538
H10	2.010	-0.836	1.442
H11	2.566	0.688	0.782
C12	1.300	-0.463	-0.572
H13	1.674	0.039	-1.461
H14	1.188	-1.507	-0.835
C15	-1.096	-0.697	-0.097
H16	-0.916	-1.745	-0.264
C17	-0.057	0.107	-0.217
H18	3.279	-0.808	0.233

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0854	1.0852	1.0785	3.1209	2.7373	3.9265	3.8020	4.8742	4.7058	5.2182	3.9050	4.5431	4.0267	1.5006	2.1773	2.5472	5.8133
H2	1.0854		1.7415	1.7462	3.8636	3.4972	4.7899	4.3318	5.2310	4.8373	5.6202	4.4844	5.2778	4.5178	2.1367	2.5273	3.2366	6.1673
H3	1.0852	1.7415		1.7479	3.8719	3.4439	4.4949	4.6952	5.6501	5.5631	6.0630	4.4928	5.0016	4.4600	2.1377	2.5175	3.2473	6.5130
H4	1.0785	1.7462	1.7479		2.7692	2.0604	3.5667	3.4138	5.1428	5.0481	5.2674	4.2627	4.7854	4.6238	2.1701	3.0855	2.7641	6.1539
C5	3.1209	3.8636	3.8719	2.7692		1.0774	1.0855	1.0836	3.1898	3.5578	2.9475	2.5554	2.7613	3.4609	2.5027	3.4504	1.5065	4.1681
H6	2.7373	3.4972	3.4439	2.0604	1.0774		1.7468	1.7430	4.1922	4.4178	3.9599	3.4943	3.7288	4.2770	2.6840	3.7473	2.1707	5.2024
H7	3.9265	4.7899	4.4949	3.5667	1.0855	1.7468		1.7418	3.4889	4.1229	3.1482	2.7595	2.5204	3.7046	3.2334	4.0840	2.1384	4.3010
H8	3.8020	4.3318	4.6952	3.4138	1.0836	1.7430	1.7418		2.9521	3.2177	2.4296	2.8757	3.1837	3.8676	3.1820	4.0630	2.1495	3.9554
C9	4.8742	5.2310	5.6501	5.1428	3.1898	4.1922	3.4889	2.9521		1.0835	1.0822	1.5315	2.1438	2.1408	3.5197	3.6414	2.5610	1.0834
H10	4.7058	4.8373	5.5631	5.0481	3.5578	4.4178	4.1229	3.2177	1.0835		1.7514	2.1674	3.0500	2.5114	3.4682	3.5061	2.8130	1.7528
H11	5.2182	5.6202	6.0630	5.2674	2.9475	3.9599	3.1482	2.4296	1.0822	1.7514		2.1820	2.4992	3.0544	4.0124	4.3746	2.8666	1.7447
C12	3.9050	4.4844	4.4928	4.2627	2.5554	3.4943	2.7595	2.8757	1.5315	2.1674	2.1820		1.0872	1.0823	2.4530	2.5779	1.5135	2.1644
H13	4.5431	5.2778	5.0016	4.7854	2.7613	3.7288	2.5204	3.1837	2.1438	3.0500	2.4992	1.0872		1.7370	3.1734	3.3644	2.1319	2.4825
H14	4.0267	4.5178	4.4600	4.6238	3.4609	4.2770	3.7046	3.8676	2.1408	2.5114	3.0544	1.0823	1.7370		2.5333	2.1930	2.1300	2.4497
C15	1.5006	2.1367	2.1377	2.1701	2.5027	2.6840	3.2334	3.1820	3.5197	3.4682	4.0124	2.4530	3.1734	2.5333		1.0765	1.3191	4.3884
H16	2.1773	2.5273	2.5175	3.0855	3.4504	3.7473	4.0840	4.0630	3.6414	3.5061	4.3746	2.5779	3.3644	2.1930	1.0765		2.0421	4.3268
C17	2.5472	3.2366	3.2473	2.7641	1.5065	2.1707	2.1384	2.1495	2.5610	2.8130	2.8666	1.5135	2.1319	2.1300	1.3191	2.0421		3.4882
H18	5.8133	6.1673	6.5130	6.1539	4.1681	5.2024	4.3010	3.9554	1.0834	1.7528	1.7447	2.1644	2.4825	2.4497	4.3884	4.3268	3.4882

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	114.313	C1	C15	C17	129.099
H2	C1	H3	106.703	H2	C1	H4	107.603
H2	C1	C15	110.405	H3	C1	H4	107.769
H3	C1	C15	110.497	H4	C1	C15	113.577
C5	C17	C12	115.598	C5	C17	C15	124.554
H6	C5	H7	107.723	H6	C5	H8	107.520
H6	C5	C17	113.253	H7	C5	H8	106.831
H7	C5	C17	110.120	H8	C5	C17	111.123
C9	C12	H13	108.712	C9	C12	H14	108.759
C9	C12	C17	114.506	H10	C9	H11	107.945
H10	C9	C12	110.793	H10	C9	H18	107.977
H11	C9	C12	112.057	H11	C9	H18	107.343
C12	C9	H18	110.560	C12	C17	C15	119.841
H13	C12	H14	106.384	H13	C12	C17	109.014
H14	C12	C17	109.156	H16	C15	C17	116.588

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.154
2	H	0.060
3	H	0.060
4	H	0.052
5	C	-0.204
6	H	0.066
7	H	0.062
8	H	0.067
9	C	-0.184
10	H	0.056
11	H	0.048
12	C	-0.011
13	H	0.035
14	H	0.045
15	C	-0.055
16	H	0.042
17	C	-0.045
18	H	0.060

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

	x	y	z	Total
	0.059	0.171	0.005	0.181
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.632	0.162	-0.699
y	0.162	-39.216	0.081
z	-0.699	0.081	-41.537

Traceless
	x	y	z
x	0.745	0.162	-0.699
y	0.162	1.368	0.081
z	-0.699	0.081	-2.113

Polar
3z²-r²	-4.226
x²-y²	-0.415
xy	0.162
xz	-0.699
yz	0.081

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

	x	y	z
x	12.987	1.089	-0.276
y	1.089	10.282	-0.037
z	-0.276	-0.037	8.528

<r²> (average value of r²) Å²

<r²>	222.422
(<r²>)^1/2	14.914

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

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