CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-235.714075
Energy at 298.15K	-235.726160
Nuclear repulsion energy	237.136682

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3046	25.89
2	A	3158	3035	30.18
3	A	3142	3020	32.81
4	A	3138	3016	9.47
5	A	3136	3015	26.43
6	A	3106	2986	19.68
7	A	3098	2978	18.29
8	A	3090	2970	13.55
9	A	3053	2935	31.08
10	A	3047	2928	19.31
11	A	3041	2923	45.30
12	A	3026	2909	35.61
13	A	1768	1699	1.82
14	A	1480	1423	0.60
15	A	1474	1417	10.05
16	A	1463	1407	4.42
17	A	1456	1400	11.52
18	A	1455	1399	5.61
19	A	1448	1392	4.51
20	A	1441	1385	0.38
21	A	1411	1356	3.07
22	A	1394	1340	2.07
23	A	1384	1330	1.04
24	A	1353	1301	0.86
25	A	1346	1294	4.04
26	A	1271	1222	0.29
27	A	1235	1187	4.95
28	A	1141	1097	8.77
29	A	1092	1050	1.22
30	A	1083	1041	5.24
31	A	1042	1002	0.55
32	A	1037	996	2.85
33	A	1012	973	3.75
34	A	995	956	8.77
35	A	937	901	1.54
36	A	849	816	10.78
37	A	786	755	2.38
38	A	764	734	1.25
39	A	550	528	4.60
40	A	492	473	2.83
41	A	399	384	0.47
42	A	330	317	0.29
43	A	313	301	0.61
44	A	262	251	0.18
45	A	193	186	0.72
46	A	139	134	0.08
47	A	124	119	1.14
48	A	61	59	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36091.6 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34691.3 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 B1B95/cc-pVDZ

A	B	C
0.20980	0.06741	0.05709

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.527	-0.324	0.247
H2	-2.854	-0.808	1.181
H3	-3.221	-0.665	-0.537
H4	-2.666	0.757	0.370
C5	-0.082	1.584	-0.070
H6	-1.098	1.983	0.016
H7	0.400	2.070	-0.933
H8	0.477	1.910	0.822
C9	2.351	-0.315	0.532
H10	2.021	-0.757	1.484
H11	2.568	0.748	0.714
C12	1.294	-0.505	-0.553
H13	1.665	-0.054	-1.491
H14	1.168	-1.579	-0.755
C15	-1.121	-0.704	-0.083
H16	-0.956	-1.778	-0.227
C17	-0.050	0.092	-0.221
H18	3.297	-0.796	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		1.1019	1.1017	1.0965	3.1172	2.7233	3.9605	3.7868	4.8862	4.7330	5.2267	3.9082	4.5454	4.0282	1.4931	2.1928	2.5545	5.8431
H2	1.1019		1.7624	1.7727	3.8696	3.4975	4.8312	4.3142	5.2690	4.8854	5.6601	4.5069	5.3038	4.5297	2.1475	2.5549	3.2618	6.2223
H3	1.1017	1.7624		1.7756	3.8901	3.4392	4.5549	4.7066	5.6848	5.6192	6.0887	4.5184	5.0155	4.4881	2.1490	2.5433	3.2755	6.5667
H4	1.0965	1.7727	1.7756		2.7489	2.0218	3.5807	3.3781	5.1332	5.0502	5.2452	4.2580	4.7829	4.6281	2.1744	3.1160	2.7634	6.1636
C5	3.1172	3.8696	3.8901	2.7489		1.0956	1.1017	1.1013	3.1443	3.5092	2.8868	2.5477	2.7842	3.4690	2.5134	3.4775	1.5004	4.1450
H6	2.7233	3.4975	3.4392	2.0218	1.0956		1.7758	1.7705	4.1769	4.4037	3.9311	3.4986	3.7490	4.2917	2.6898	3.7722	2.1759	5.2056
H7	3.9605	4.8312	4.5549	3.5807	1.1017	1.7758		1.7642	3.4118	4.0569	3.0268	2.7516	2.5334	3.7325	3.2759	4.1404	2.1499	4.2423
H8	3.7868	4.3142	4.7066	3.3781	1.1013	1.7705	1.7642		2.9237	3.1520	2.3949	2.8968	3.2584	3.8905	3.1948	4.0932	2.1614	3.9508
C9	4.8862	5.2690	5.6848	5.1332	3.1443	4.1769	3.4118	2.9237		1.0998	1.0994	1.5269	2.1526	2.1577	3.5478	3.6949	2.5491	1.0992
H10	4.7330	4.8854	5.6192	5.0502	3.5092	4.4037	4.0569	3.1520	1.0998		1.7758	2.1776	3.0776	2.5332	3.5116	3.5820	2.8135	1.7779
H11	5.2267	5.6601	6.0887	5.2452	2.8868	3.9311	3.0268	2.3949	1.0994	1.7758		2.1901	2.5141	3.0873	4.0436	4.4360	2.8561	1.7701
C12	3.9082	4.5069	4.5184	4.2580	2.5477	3.4986	2.7516	2.8968	1.5269	2.1776	2.1901		1.1045	1.1001	2.4690	2.6060	1.5078	2.1763
H13	4.5454	5.3038	5.0155	4.7829	2.7842	3.7490	2.5334	3.2584	2.1526	3.0776	2.5141	1.1045		1.7651	3.1886	3.3823	2.1387	2.4971
H14	4.0282	4.5297	4.4881	4.6281	3.4690	4.2917	3.7325	3.8905	2.1577	2.5332	3.0873	1.1001	1.7651		2.5405	2.1970	2.1349	2.4803
C15	1.4931	2.1475	2.1490	2.1744	2.5134	2.6898	3.2759	3.1948	3.5478	3.5116	4.0436	2.4690	3.1886	2.5405		1.0960	1.3416	4.4316
H16	2.1928	2.5549	2.5433	3.1160	3.4775	3.7722	4.1404	4.0932	3.6949	3.5820	4.4360	2.6060	3.3823	2.1970	1.0960		2.0776	4.3904
C17	2.5545	3.2618	3.2755	2.7634	1.5004	2.1759	2.1499	2.1614	2.5491	2.8135	2.8561	1.5078	2.1387	2.1349	1.3416	2.0776		3.4943
H18	5.8431	6.2223	6.5667	6.1636	4.1450	5.2056	4.2423	3.9508	1.0992	1.7779	1.7701	2.1763	2.4971	2.4803	4.4316	4.3904	3.4943

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	114.896	C1	C15	C17	128.537
H2	C1	H3	106.224	H2	C1	H4	107.490
H2	C1	C15	110.798	H3	C1	H4	107.755
H3	C1	C15	110.927	H4	C1	C15	113.319
C5	C17	C12	115.755	C5	C17	C15	124.252
H6	C5	H7	107.844	H6	C5	H8	107.396
H6	C5	C17	112.967	H7	C5	H8	106.415
H7	C5	C17	110.490	H8	C5	C17	111.432
C9	C12	H13	108.709	C9	C12	H14	109.364
C9	C12	C17	114.277	H10	C9	H11	107.701
H10	C9	C12	110.952	H10	C9	H18	107.902
H11	C9	C12	111.976	H11	C9	H18	107.243
C12	C9	H18	110.879	C12	C17	C15	119.993
H13	C12	H14	106.376	H13	C12	C17	108.931
H14	C12	C17	108.889	H16	C15	C17	116.567

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.006
2	H	0.043
3	H	0.042
4	H	0.024
5	C	0.026
6	H	0.028
7	H	0.036
8	H	0.045
9	C	-0.050
10	H	0.032
11	H	0.029
12	C	-0.001
13	H	0.025
14	H	0.010
15	C	-0.096
16	H	-0.021
17	C	-0.206
18	H	0.027

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

	x	y	z	Total
	0.022	0.186	0.040	0.192
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.571	0.232	-0.648
y	0.232	-38.697	0.047
z	-0.648	0.047	-40.758

Traceless
	x	y	z
x	1.156	0.232	-0.648
y	0.232	0.967	0.047
z	-0.648	0.047	-2.124

Polar
3z²-r²	-4.248
x²-y²	0.126
xy	0.232
xz	-0.648
yz	0.047

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

	x	y	z
x	12.968	0.998	-0.451
y	0.998	10.108	0.022
z	-0.451	0.022	7.777

<r²> (average value of r²) Å²

<r²>	222.558
(<r²>)^1/2	14.918

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

using model chemistry: B1B95/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: B1B95/cc-pVDZ

States and conformations

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