CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-234.576578
Energy at 298.15K	-234.588642
Nuclear repulsion energy	236.195766

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3030	41.85
2	A	3138	3019	24.98
3	A	3126	3007	29.76
4	A	3122	3004	5.05
5	A	3114	2996	37.07
6	A	3082	2964	15.40
7	A	3078	2961	18.63
8	A	3070	2953	21.73
9	A	3052	2936	23.59
10	A	3040	2925	21.12
11	A	3034	2919	28.24
12	A	3034	2919	29.50
13	A	1743	1677	0.87
14	A	1572	1512	6.38
15	A	1570	1511	11.47
16	A	1563	1504	4.74
17	A	1558	1499	16.75
18	A	1556	1497	0.79
19	A	1555	1496	4.11
20	A	1542	1483	1.83
21	A	1471	1415	7.79
22	A	1457	1402	2.77
23	A	1451	1396	4.61
24	A	1430	1375	1.41
25	A	1373	1321	2.05
26	A	1322	1272	0.04
27	A	1242	1195	3.71
28	A	1164	1120	3.85
29	A	1126	1083	12.84
30	A	1103	1061	0.95
31	A	1102	1060	0.17
32	A	1077	1036	3.61
33	A	1011	973	4.69
34	A	992	955	8.42
35	A	926	890	1.24
36	A	871	838	17.41
37	A	812	781	2.20
38	A	749	720	2.35
39	A	565	544	5.71
40	A	497	479	3.70
41	A	396	381	0.72
42	A	320	308	0.51
43	A	314	302	0.20
44	A	223	215	0.12
45	A	195	187	1.13
46	A	148	143	0.26
47	A	110	106	1.02
48	A	64	61	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36602.6 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 35211.7 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/3-21G*

A	B	C
0.19828	0.06786	0.05742

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.511	-0.387	0.254
H2	-2.801	-0.936	1.160
H3	-3.204	-0.690	-0.543
H4	-2.660	0.679	0.443
C5	-0.115	1.625	-0.014
H6	-1.117	1.963	0.259
H7	0.191	2.157	-0.924
H8	0.573	1.925	0.787
C9	2.311	-0.404	0.581
H10	1.916	-1.038	1.382
H11	2.451	0.607	0.978
C12	1.331	-0.399	-0.622
H13	1.751	0.222	-1.425
H14	1.238	-1.421	-1.010
C15	-1.087	-0.713	-0.130
H16	-0.906	-1.768	-0.335
C17	-0.049	0.127	-0.244
H18	3.291	-0.790	0.279

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0986	1.0985	1.0926	3.1397	2.7319	3.8939	3.8910	4.8331	4.6149	5.1120	3.9406	4.6212	4.0892	1.5107	2.1979	2.5636	5.8163
H2	1.0986		1.7667	1.7726	3.8922	3.4714	4.7820	4.4396	5.1723	4.7239	5.4772	4.5320	5.3618	4.6108	2.1570	2.5532	3.2671	6.1576
H3	1.0985	1.7667		1.7729	3.8962	3.4694	4.4477	4.7826	5.6353	5.4808	5.9976	4.5448	5.1149	4.5256	2.1571	2.5462	3.2725	6.5475
H4	1.0926	1.7726	1.7729		2.7526	2.0153	3.4904	3.4816	5.0891	4.9768	5.1392	4.2688	4.8119	4.6597	2.1771	3.1096	2.7554	6.1318
C5	3.1397	3.8922	3.8962	2.7526		1.0918	1.0985	1.0974	3.2183	3.6283	2.9336	2.5614	2.7286	3.4787	2.5344	3.4992	1.5175	4.1861
H6	2.7319	3.4714	3.4694	2.0153	1.0918		1.7749	1.7713	4.1783	4.4121	3.8844	3.5143	3.7543	4.3135	2.7041	3.7841	2.1831	5.1975
H7	3.8939	4.7820	4.4477	3.4904	1.0985	1.7749		1.7684	3.6493	4.3011	3.3358	2.8152	2.5354	3.7287	3.2407	4.1184	2.1550	4.4433
H8	3.8910	4.4396	4.7826	3.4816	1.0974	1.7713	1.7684		2.9131	3.3068	2.3023	2.8215	3.0298	3.8552	3.2486	4.1337	2.1640	3.8751
C9	4.8331	5.1723	5.6353	5.0891	3.2183	4.1783	3.6493	2.9131		1.0948	1.0949	1.5515	2.1748	2.1714	3.4849	3.6126	2.5556	1.0959
H10	4.6149	4.7239	5.4808	4.9768	3.6283	4.4121	4.3011	3.3068	1.0948		1.7757	2.1829	3.0811	2.5153	3.3776	3.3836	2.8036	1.7798
H11	5.1120	5.4772	5.9976	5.1392	2.9336	3.8844	3.3358	2.3023	1.0949	1.7757		2.1968	2.5323	3.0875	3.9350	4.3170	2.8236	1.7734
C12	3.9406	4.5320	4.5448	4.2688	2.5614	3.5143	2.8152	2.8215	1.5515	2.1829	2.1968		1.0990	1.0964	2.4872	2.6386	1.5246	2.1925
H13	4.6212	5.3618	5.1149	4.8119	2.7286	3.7543	2.5354	3.0298	2.1748	3.0811	2.5323	1.0990		1.7704	3.2567	3.4946	2.1554	2.5102
H14	4.0892	4.6108	4.5256	4.6597	3.4787	4.3135	3.7287	3.8552	2.1714	2.5153	3.0875	1.0964	1.7704		2.5846	2.2748	2.1536	2.5050
C15	1.5107	2.1570	2.1571	2.1771	2.5344	2.7041	3.2407	3.2486	3.4849	3.3776	3.9350	2.4872	3.2567	2.5846		1.0902	1.3396	4.3977
H16	2.1979	2.5532	2.5462	3.1096	3.4992	3.7841	4.1184	4.1337	3.6126	3.3836	4.3170	2.6386	3.4946	2.2748	1.0902		2.0818	4.3536
C17	2.5636	3.2671	3.2725	2.7554	1.5175	2.1831	2.1550	2.1640	2.5556	2.8036	2.8236	1.5246	2.1554	2.1536	1.3396	2.0818		3.5030
H18	5.8163	6.1576	6.5475	6.1318	4.1861	5.1975	4.4433	3.8751	1.0959	1.7798	1.7734	2.1925	2.5102	2.5050	4.3977	4.3536	3.5030

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	114.386	C1	C15	C17	128.064
H2	C1	H3	107.051	H2	C1	H4	107.993
H2	C1	C15	110.520	H3	C1	H4	108.029
H3	C1	C15	110.530	H4	C1	C15	112.515
C5	C17	C12	114.700	C5	C17	C15	124.896
H6	C5	H7	108.259	H6	C5	H8	108.014
H6	C5	C17	112.551	H7	C5	H8	107.277
H7	C5	C17	109.895	H8	C5	C17	110.668
C9	C12	H13	109.080	C9	C12	H14	108.966
C9	C12	C17	112.358	H10	C9	H11	108.368
H10	C9	C12	109.953	H10	C9	H18	108.663
H11	C9	C12	111.046	H11	C9	H18	108.087
C12	C9	H18	110.647	C12	C17	C15	120.404
H13	C12	H14	107.486	H13	C12	C17	109.412
H14	C12	C17	109.416	H16	C15	C17	117.549

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.609
2	H	0.199
3	H	0.198
4	H	0.197
5	C	-0.606
6	H	0.199
7	H	0.197
8	H	0.201
9	C	-0.546
10	H	0.194
11	H	0.187
12	C	-0.421
13	H	0.189
14	H	0.192
15	C	-0.169
16	H	0.168
17	C	0.044
18	H	0.185

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

	x	y	z	Total
	0.033	0.164	0.064	0.179
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.555	0.293	-0.697
y	0.293	-38.509	0.241
z	-0.697	0.241	-41.091

Traceless
	x	y	z
x	1.244	0.293	-0.697
y	0.293	1.314	0.241
z	-0.697	0.241	-2.559

Polar
3z²-r²	-5.117
x²-y²	-0.047
xy	0.293
xz	-0.697
yz	0.241

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

	x	y	z
x	11.471	1.087	-0.445
y	1.087	9.040	0.031
z	-0.445	0.031	6.752

<r²> (average value of r²) Å²

<r²>	222.801
(<r²>)^1/2	14.927

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

using model chemistry: B3LYP/3-21G*

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: B3LYP/3-21G*

States and conformations

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