CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-235.779307
Energy at 298.15K	-235.791277
Nuclear repulsion energy	236.465993

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3042	30.80
2	A	3146	3036	29.44
3	A	3129	3020	31.45
4	A	3128	3019	6.28
5	A	3124	3015	30.01
6	A	3092	2984	19.89
7	A	3085	2977	18.43
8	A	3079	2971	13.50
9	A	3042	2935	31.40
10	A	3033	2927	20.45
11	A	3029	2923	49.22
12	A	3015	2909	35.54
13	A	1755	1693	1.90
14	A	1478	1426	4.30
15	A	1469	1418	8.21
16	A	1463	1412	4.54
17	A	1457	1406	7.65
18	A	1454	1403	10.30
19	A	1450	1399	2.85
20	A	1442	1392	0.76
21	A	1406	1356	2.87
22	A	1393	1345	3.05
23	A	1384	1336	1.20
24	A	1349	1302	2.85
25	A	1344	1297	2.26
26	A	1271	1226	0.23
27	A	1233	1190	4.66
28	A	1138	1098	8.60
29	A	1090	1052	2.43
30	A	1082	1044	5.12
31	A	1044	1008	0.49
32	A	1032	996	1.14
33	A	1009	974	5.38
34	A	988	953	9.09
35	A	931	898	1.09
36	A	849	819	11.55
37	A	786	758	2.14
38	A	762	735	1.47
39	A	550	531	4.85
40	A	493	476	3.08
41	A	396	383	0.52
42	A	318	307	0.62
43	A	302	292	0.23
44	A	229	221	0.11
45	A	190	183	0.99
46	A	139	134	0.02
47	A	114	110	1.12
48	A	54	52	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35947.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34689.5 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 B3PW91/cc-pVDZ

A	B	C
0.20697	0.06714	0.05684

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.529	-0.341	0.247
H2	-2.852	-0.842	1.177
H3	-3.222	-0.680	-0.543
H4	-2.679	0.739	0.383
C5	-0.093	1.596	-0.057
H6	-1.110	1.982	0.095
H7	0.328	2.097	-0.946
H8	0.516	1.923	0.802
C9	2.354	-0.335	0.539
H10	2.017	-0.820	1.469
H11	2.567	0.721	0.770
C12	1.303	-0.481	-0.567
H13	1.683	0.008	-1.484
H14	1.183	-1.549	-0.813
C15	-1.117	-0.706	-0.090
H16	-0.945	-1.780	-0.246
C17	-0.050	0.101	-0.223
H18	3.305	-0.802	0.239

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.1042	1.1041	1.0988	3.1266	2.7267	3.9404	3.8353	4.8911	4.7314	5.2314	3.9199	4.5670	4.0442	1.4970	2.1955	2.5618	5.8521
H2	1.1042		1.7662	1.7768	3.8827	3.4900	4.8221	4.3742	5.2692	4.8780	5.6546	4.5207	5.3263	4.5539	2.1529	2.5575	3.2715	6.2285
H3	1.1041	1.7662		1.7787	3.8990	3.4576	4.5245	4.7498	5.6899	5.6137	6.0989	4.5296	5.0416	4.4975	2.1536	2.5459	3.2826	6.5748
H4	1.0988	1.7768	1.7787		2.7598	2.0233	3.5573	3.4340	5.1486	5.0661	5.2607	4.2721	4.8012	4.6451	2.1804	3.1218	2.7729	6.1814
C5	3.1266	3.8827	3.8990	2.7598		1.0977	1.1041	1.1034	3.1733	3.5523	2.9202	2.5539	2.7772	3.4765	2.5196	3.4863	1.5043	4.1697
H6	2.7267	3.4900	3.4576	2.0233	1.0977		1.7787	1.7739	4.1902	4.4175	3.9450	3.5107	3.7669	4.3063	2.6949	3.7807	2.1821	5.2211
H7	3.9404	4.8221	4.5245	3.5573	1.1041	1.7787		1.7673	3.4961	4.1468	3.1392	2.7820	2.5473	3.7465	3.2675	4.1395	2.1557	4.3211
H8	3.8353	4.3742	4.7498	3.4340	1.1034	1.7739	1.7673		2.9231	3.1973	2.3775	2.8762	3.2025	3.8867	3.2216	4.1166	2.1659	3.9397
C9	4.8911	5.2692	5.6899	5.1486	3.1733	4.1902	3.4961	2.9231		1.1020	1.1015	1.5318	2.1584	2.1613	3.5463	3.6856	2.5585	1.1016
H10	4.7314	4.8780	5.6137	5.0661	3.5523	4.4175	4.1468	3.1973	1.1020		1.7790	2.1837	3.0851	2.5366	3.5019	3.5547	2.8254	1.7814
H11	5.2314	5.6546	6.0989	5.2607	2.9202	3.9450	3.1392	2.3775	1.1015	1.7790		2.1972	2.5240	3.0938	4.0430	4.4292	2.8665	1.7735
C12	3.9199	4.5207	4.5296	4.2721	2.5539	3.5107	2.7820	2.8762	1.5318	2.1837	2.1972		1.1067	1.1023	2.4766	2.6161	1.5124	2.1816
H13	4.5670	5.3263	5.0416	4.8012	2.7772	3.7669	2.5473	3.2025	2.1584	3.0851	2.5240	1.1067		1.7673	3.2081	3.4110	2.1450	2.5010
H14	4.0442	4.5539	4.4975	4.6451	3.4765	4.3063	3.7465	3.8867	2.1613	2.5366	3.0938	1.1023	1.7673		2.5531	2.2140	2.1421	2.4837
C15	1.4970	2.1529	2.1536	2.1804	2.5196	2.6949	3.2675	3.2216	3.5463	3.5019	4.0430	2.4766	3.2081	2.5531		1.0979	1.3449	4.4351
H16	2.1955	2.5575	2.5459	3.1218	3.4863	3.7807	4.1395	4.1166	3.6856	3.5547	4.4292	2.6161	3.4110	2.2140	1.0979		2.0833	4.3881
C17	2.5618	3.2715	3.2826	2.7729	1.5043	2.1821	2.1557	2.1659	2.5585	2.8254	2.8665	1.5124	2.1450	2.1421	1.3449	2.0833		3.5048
H18	5.8521	6.2285	6.5748	6.1814	4.1697	5.2211	4.3211	3.9397	1.1016	1.7814	1.7735	2.1816	2.5010	2.4837	4.4351	4.3881	3.5048

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	114.700	C1	C15	C17	128.619
H2	C1	H3	106.222	H2	C1	H4	107.515
H2	C1	C15	110.815	H3	C1	H4	107.690
H3	C1	C15	110.876	H4	C1	C15	113.390
C5	C17	C12	115.689	C5	C17	C15	124.249
H6	C5	H7	107.769	H6	C5	H8	107.395
H6	C5	C17	113.064	H7	C5	H8	106.375
H7	C5	C17	110.537	H8	C5	C17	111.391
C9	C12	H13	108.706	C9	C12	H14	109.183
C9	C12	C17	114.380	H10	C9	H11	107.681
H10	C9	C12	110.964	H10	C9	H18	107.885
H11	C9	C12	112.073	H11	C9	H18	107.224
C12	C9	H18	110.823	C12	C17	C15	120.062
H13	C12	H14	106.265	H13	C12	C17	108.983
H14	C12	C17	109.013	H16	C15	C17	116.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.034
2	H	0.054
3	H	0.053
4	H	0.036
5	C	-0.014
6	H	0.039
7	H	0.048
8	H	0.054
9	C	-0.086
10	H	0.044
11	H	0.042
12	C	-0.028
13	H	0.036
14	H	0.023
15	C	-0.109
16	H	-0.007
17	C	-0.190
18	H	0.039

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

	x	y	z	Total
	0.028	0.185	0.035	0.190
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.514	0.267	-0.660
y	0.267	-38.601	0.076
z	-0.660	0.076	-40.752

Traceless
	x	y	z
x	1.163	0.267	-0.660
y	0.267	1.032	0.076
z	-0.660	0.076	-2.195

Polar
3z²-r²	-4.390
x²-y²	0.087
xy	0.267
xz	-0.660
yz	0.076

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	223.629
(<r²>)^1/2	14.954

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

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

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