CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-235.788532
Energy at 298.15K	-235.800382
HF Energy	-235.788532
Nuclear repulsion energy	236.845857

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3033	49.20
2	A	3069	3026	38.48
3	A	3053	3010	12.90
4	A	3051	3009	32.59
5	A	3046	3003	43.56
6	A	3009	2967	27.05
7	A	3005	2963	15.96
8	A	2998	2956	26.38
9	A	2979	2937	37.74
10	A	2968	2927	28.00
11	A	2961	2919	55.67
12	A	2946	2905	39.97
13	A	1691	1667	2.01
14	A	1481	1460	2.38
15	A	1474	1454	7.67
16	A	1470	1449	3.88
17	A	1461	1441	8.04
18	A	1459	1439	5.96
19	A	1454	1433	3.80
20	A	1447	1427	0.52
21	A	1389	1369	4.16
22	A	1387	1367	1.35
23	A	1376	1357	1.01
24	A	1352	1333	2.22
25	A	1321	1302	4.11
26	A	1261	1243	0.15
27	A	1209	1192	3.71
28	A	1119	1103	7.50
29	A	1073	1058	7.97
30	A	1067	1052	0.21
31	A	1036	1022	0.90
32	A	1020	1006	0.90
33	A	987	974	4.01
34	A	969	956	7.83
35	A	909	896	1.91
36	A	828	817	11.05
37	A	778	767	1.44
38	A	740	730	1.49
39	A	544	536	4.27
40	A	485	478	2.95
41	A	397	391	0.41
42	A	313	308	0.47
43	A	302	298	0.35
44	A	228	225	0.15
45	A	184	181	0.96
46	A	118	117	0.07
47	A	100	99	0.76
48	A	53	52	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35319.8 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 34825.3 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 B97D3/cc-pVTZ

A	B	C
0.20748	0.06728	0.05707

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.528	-0.330	0.253
H2	-2.846	-0.825	1.180
H3	-3.225	-0.662	-0.529
H4	-2.666	0.745	0.389
C5	-0.083	1.591	-0.063
H6	-1.096	1.988	0.023
H7	0.402	2.082	-0.917
H8	0.471	1.902	0.831
C9	2.346	-0.328	0.548
H10	1.994	-0.796	1.474
H11	2.550	0.726	0.760
C12	1.303	-0.490	-0.570
H13	1.686	-0.007	-1.481
H14	1.188	-1.555	-0.804
C15	-1.119	-0.706	-0.093
H16	-0.958	-1.775	-0.246
C17	-0.051	0.094	-0.231
H18	3.294	-0.799	0.266

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0983	1.0982	1.0924	3.1254	2.7349	3.9713	3.7834	4.8831	4.7074	5.2121	3.9214	4.5685	4.0527	1.4993	2.1911	2.5598	5.8408
H2	1.0983		1.7579	1.7670	3.8752	3.5097	4.8372	4.3088	5.2544	4.8496	5.6310	4.5155	5.3193	4.5546	2.1495	2.5498	3.2640	6.2079
H3	1.0982	1.7579		1.7701	3.8937	3.4440	4.5642	4.6994	5.6837	5.5915	6.0779	4.5308	5.0451	4.5104	2.1512	2.5410	3.2765	6.5683
H4	1.0924	1.7670	1.7701		2.7555	2.0364	3.5926	3.3733	5.1285	5.0271	5.2302	4.2659	4.7966	4.6439	2.1757	3.1098	2.7659	6.1581
C5	3.1254	3.8752	3.8937	2.7555		1.0912	1.0977	1.0973	3.1558	3.5179	2.8921	2.5512	2.7739	3.4726	2.5199	3.4825	1.5064	4.1504
H6	2.7349	3.5097	3.4440	2.0364	1.0912		1.7705	1.7653	4.1821	4.4053	3.9288	3.4997	3.7395	4.2956	2.6972	3.7755	2.1782	5.2057
H7	3.9713	4.8372	4.5642	3.5926	1.0977	1.7705		1.7584	3.4258	4.0662	3.0447	2.7475	2.5165	3.7225	3.2811	4.1445	2.1508	4.2503
H8	3.7834	4.3088	4.6994	3.3733	1.0973	1.7653	1.7584		2.9275	3.1643	2.3902	2.8945	3.2352	3.8905	3.1915	4.0895	2.1608	3.9476
C9	4.8831	5.2544	5.6837	5.1285	3.1558	4.1821	3.4258	2.9275		1.0952	1.0944	1.5379	2.1576	2.1616	3.5437	3.6932	2.5554	1.0951
H10	4.7074	4.8496	5.5915	5.0271	3.5179	4.4053	4.0662	3.1643	1.0952		1.7703	2.1792	3.0737	2.5324	3.4860	3.5540	2.8073	1.7740
H11	5.2121	5.6310	6.0779	5.2302	2.8921	3.9288	3.0447	2.3902	1.0944	1.7703		2.1921	2.5114	3.0826	4.0300	4.4244	2.8545	1.7667
C12	3.9214	4.5155	4.5308	4.2659	2.5512	3.4997	2.7475	2.8945	1.5379	2.1792	2.1921		1.1002	1.0958	2.4772	2.6204	1.5125	2.1816
H13	4.5685	5.3193	5.0451	4.7966	2.7739	3.7395	2.5165	3.2352	2.1576	3.0737	2.5114	1.1002		1.7612	3.2066	3.4123	2.1421	2.5029
H14	4.0527	4.5546	4.5104	4.6439	3.4726	4.2956	3.7225	3.8905	2.1616	2.5324	3.0826	1.0958	1.7612		2.5583	2.2283	2.1403	2.4800
C15	1.4993	2.1495	2.1512	2.1757	2.5199	2.6972	3.2811	3.1915	3.5437	3.4860	4.0300	2.4772	3.2066	2.5583		1.0914	1.3419	4.4279
H16	2.1911	2.5498	2.5410	3.1098	3.4825	3.7755	4.1445	4.0895	3.6932	3.5540	4.4244	2.6204	3.4123	2.2283	1.0914		2.0780	4.3923
C17	2.5598	3.2640	3.2765	2.7659	1.5064	2.1782	2.1508	2.1608	2.5554	2.8073	2.8545	1.5125	2.1421	2.1403	1.3419	2.0780		3.4973
H18	5.8408	6.2079	6.5683	6.1581	4.1504	5.2057	4.2503	3.9476	1.0951	1.7740	1.7667	2.1816	2.5029	2.4800	4.4279	4.3923	3.4973

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	114.655	C1	C15	C17	128.459
H2	C1	H3	106.469	H2	C1	H4	107.609
H2	C1	C15	110.719	H3	C1	H4	107.800
H3	C1	C15	110.795	H4	C1	C15	113.155
C5	C17	C12	115.501	C5	C17	C15	124.275
H6	C5	H7	107.928	H6	C5	H8	107.552
H6	C5	C17	113.011	H7	C5	H8	106.583
H7	C5	C17	110.293	H8	C5	C17	111.201
C9	C12	H13	108.707	C9	C12	H14	109.100
C9	C12	C17	113.921	H10	C9	H11	107.882
H10	C9	C12	110.536	H10	C9	H18	108.113
H11	C9	C12	111.772	H11	C9	H18	107.494
C12	C9	H18	110.893	C12	C17	C15	120.225
H13	C12	H14	106.524	H13	C12	C17	109.163
H14	C12	C17	109.165	H16	C15	C17	116.885

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.253
2	H	0.087
3	H	0.087
4	H	0.082
5	C	-0.264
6	H	0.084
7	H	0.079
8	H	0.085
9	C	-0.258
10	H	0.081
11	H	0.081
12	C	-0.114
13	H	0.066
14	H	0.067
15	C	-0.131
16	H	0.084
17	C	0.055
18	H	0.081

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

	x	y	z	Total
	0.024	0.179	0.026	0.182
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.416	0.192	-0.659
y	0.192	-39.267	0.047
z	-0.659	0.047	-41.195

Traceless
	x	y	z
x	0.815	0.192	-0.659
y	0.192	1.038	0.047
z	-0.659	0.047	-1.854

Polar
3z²-r²	-3.707
x²-y²	-0.148
xy	0.192
xz	-0.659
yz	0.047

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

	x	y	z
x	14.247	0.944	-0.381
y	0.944	11.066	0.019
z	-0.381	0.019	8.871

<r²> (average value of r²) Å²

<r²>	223.305
(<r²>)^1/2	14.943

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

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

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