CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-235.860513
Energy at 298.15K	-235.872492
Nuclear repulsion energy	235.911078

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 B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3040	39.87
2	A	3126	3032	31.59
3	A	3111	3017	4.64
4	A	3105	3012	35.92
5	A	3100	3007	36.73
6	A	3065	2974	24.56
7	A	3059	2967	14.70
8	A	3058	2966	21.84
9	A	3029	2938	31.01
10	A	3018	2928	20.36
11	A	3014	2924	52.46
12	A	2998	2908	36.33
13	A	1743	1691	1.63
14	A	1480	1436	3.41
15	A	1471	1427	7.42
16	A	1466	1422	3.43
17	A	1460	1416	5.41
18	A	1457	1413	8.77
19	A	1453	1409	2.60
20	A	1446	1402	0.67
21	A	1407	1364	2.02
22	A	1401	1358	1.60
23	A	1389	1348	0.47
24	A	1358	1318	2.49
25	A	1345	1305	5.17
26	A	1275	1237	0.17
27	A	1231	1194	4.56
28	A	1136	1101	8.05
29	A	1089	1056	4.94
30	A	1083	1051	2.17
31	A	1049	1018	0.58
32	A	1033	1002	0.30
33	A	1007	977	4.58
34	A	986	956	8.40
35	A	927	900	1.10
36	A	852	826	9.88
37	A	789	765	1.48
38	A	756	733	1.45
39	A	553	536	4.14
40	A	493	479	2.65
41	A	398	386	0.45
42	A	319	310	0.56
43	A	305	296	0.23
44	A	230	223	0.13
45	A	191	185	0.82
46	A	137	133	0.02
47	A	116	112	0.97
48	A	51	49	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35849.3 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 34773.8 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 B3LYP/cc-pVDZ

A	B	C
0.20533	0.06683	0.05657

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.535	-0.347	0.248
H2	-2.858	-0.860	1.172
H3	-3.227	-0.678	-0.546
H4	-2.688	0.731	0.397
C5	-0.095	1.603	-0.053
H6	-1.110	1.988	0.113
H7	0.315	2.107	-0.946
H8	0.526	1.929	0.800
C9	2.358	-0.343	0.543
H10	2.019	-0.847	1.464
H11	2.565	0.710	0.794
C12	1.308	-0.474	-0.573
H13	1.693	0.030	-1.480
H14	1.191	-1.539	-0.834
C15	-1.117	-0.707	-0.094
H16	-0.945	-1.779	-0.255
C17	-0.051	0.104	-0.225
H18	3.313	-0.801	0.238

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.1051	1.1050	1.0993	3.1374	2.7390	3.9459	3.8538	4.9012	4.7394	5.2361	3.9314	4.5828	4.0586	1.5024	2.1981	2.5681	5.8650
H2	1.1051		1.7671	1.7782	3.8985	3.5057	4.8331	4.4009	5.2786	4.8854	5.6577	4.5328	5.3419	4.5692	2.1580	2.5572	3.2799	6.2412
H3	1.1050	1.7671		1.7799	3.9061	3.4684	4.5240	4.7642	5.7002	5.6207	6.1049	4.5399	5.0579	4.5105	2.1588	2.5505	3.2870	6.5881
H4	1.0993	1.7782	1.7799		2.7723	2.0376	3.5662	3.4538	5.1610	5.0778	5.2677	4.2853	4.8178	4.6603	2.1862	3.1252	2.7813	6.1955
C5	3.1374	3.8985	3.9061	2.7723		1.0981	1.1050	1.1041	3.1872	3.5734	2.9305	2.5601	2.7766	3.4838	2.5261	3.4934	1.5096	4.1804
H6	2.7390	3.5057	3.4684	2.0376	1.0981		1.7799	1.7753	4.2005	4.4328	3.9494	3.5187	3.7724	4.3167	2.7034	3.7894	2.1880	5.2301
H7	3.9459	4.8331	4.5240	3.5662	1.1050	1.7799		1.7677	3.5202	4.1754	3.1683	2.7905	2.5488	3.7512	3.2704	4.1436	2.1605	4.3405
H8	3.8538	4.4009	4.7642	3.4538	1.1041	1.7753	1.7677		2.9291	3.2203	2.3747	2.8756	3.1882	3.8905	3.2318	4.1265	2.1709	3.9407
C9	4.9012	5.2786	5.7002	5.1610	3.1872	4.2005	3.5202	2.9291		1.1026	1.1021	1.5379	2.1624	2.1656	3.5511	3.6893	2.5672	1.1023
H10	4.7394	4.8854	5.6207	5.0778	3.5734	4.4328	4.1754	3.2203	1.1026		1.7804	2.1892	3.0892	2.5391	3.5040	3.5514	2.8351	1.7832
H11	5.2361	5.6577	6.1049	5.2677	2.9305	3.9494	3.1683	2.3747	1.1021	1.7804		2.2023	2.5288	3.0979	4.0433	4.4292	2.8716	1.7753
C12	3.9314	4.5328	4.5399	4.2853	2.5601	3.5187	2.7905	2.8756	1.5379	2.1892	2.2023		1.1072	1.1026	2.4825	2.6233	1.5172	2.1870
H13	4.5828	5.3419	5.0579	4.8178	2.7766	3.7724	2.5488	3.1882	2.1624	3.0892	2.5288	1.1072		1.7695	3.2187	3.4256	2.1502	2.5031
H14	4.0586	4.5692	4.5105	4.6603	3.4838	4.3167	3.7512	3.8905	2.1656	2.5391	3.0979	1.1026	1.7695		2.5623	2.2263	2.1477	2.4894
C15	1.5024	2.1580	2.1588	2.1862	2.5261	2.7034	3.2704	3.2318	3.5511	3.5040	4.0433	2.4825	3.2187	2.5623		1.0979	1.3455	4.4429
H16	2.1981	2.5572	2.5505	3.1252	3.4934	3.7894	4.1436	4.1265	3.6893	3.5514	4.4292	2.6233	3.4256	2.2263	1.0979		2.0850	4.3969
C17	2.5681	3.2799	3.2870	2.7813	1.5096	2.1880	2.1605	2.1709	2.5672	2.8351	2.8716	1.5172	2.1502	2.1477	1.3455	2.0850		3.5137
H18	5.8650	6.2412	6.5881	6.1955	4.1804	5.2301	4.3405	3.9407	1.1023	1.7832	1.7753	2.1870	2.5031	2.4894	4.4429	4.3969	3.5137

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	114.516	C1	C15	C17	128.701
H2	C1	H3	106.174	H2	C1	H4	107.546
H2	C1	C15	110.788	H3	C1	H4	107.699
H3	C1	C15	110.856	H4	C1	C15	113.441
C5	C17	C12	115.511	C5	C17	C15	124.341
H6	C5	H7	107.788	H6	C5	H8	107.446
H6	C5	C17	113.139	H7	C5	H8	106.300
H7	C5	C17	110.485	H8	C5	C17	111.369
C9	C12	H13	108.581	C9	C12	H14	109.088
C9	C12	C17	114.342	H10	C9	H11	107.708
H10	C9	C12	110.933	H10	C9	H18	107.948
H11	C9	C12	112.008	H11	C9	H18	107.285
C12	C9	H18	110.777	C12	C17	C15	120.147
H13	C12	H14	106.403	H13	C12	C17	109.032
H14	C12	C17	109.097	H16	C15	C17	116.783

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.032
2	H	0.030
3	H	0.029
4	H	0.013
5	C	0.043
6	H	0.014
7	H	0.024
8	H	0.030
9	C	-0.020
10	H	0.019
11	H	0.018
12	C	0.029
13	H	0.007
14	H	-0.006
15	C	-0.077
16	H	-0.039
17	C	-0.162
18	H	0.014

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

	x	y	z	Total
	0.018	0.184	0.027	0.186
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.116	0.262	-0.611
y	0.262	-39.154	0.068
z	-0.611	0.068	-41.085

Traceless
	x	y	z
x	1.004	0.262	-0.611
y	0.262	0.946	0.068
z	-0.611	0.068	-1.950

Polar
3z²-r²	-3.900
x²-y²	0.039
xy	0.262
xz	-0.611
yz	0.068

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

	x	y	z
x	13.065	1.029	-0.457
y	1.029	10.219	0.020
z	-0.457	0.020	7.837

<r²> (average value of r²) Å²

<r²>	224.930
(<r²>)^1/2	14.998

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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