CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-235.711187
Energy at 298.15K	-235.723016
Nuclear repulsion energy	234.642053

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3062	3038	49.85
2	A	3054	3030	36.39
3	A	3040	3017	38.05
4	A	3038	3015	7.01
5	A	3035	3011	40.58
6	A	2992	2969	32.39
7	A	2987	2964	18.67
8	A	2985	2962	26.75
9	A	2969	2946	31.47
10	A	2953	2930	22.95
11	A	2948	2925	56.02
12	A	2929	2906	37.72
13	A	1680	1667	1.33
14	A	1487	1475	2.12
15	A	1480	1469	5.68
16	A	1474	1463	2.37
17	A	1466	1455	3.77
18	A	1464	1453	6.81
19	A	1460	1449	1.38
20	A	1452	1441	0.46
21	A	1395	1385	1.84
22	A	1389	1379	0.78
23	A	1381	1370	0.39
24	A	1351	1341	2.84
25	A	1318	1308	8.05
26	A	1257	1248	0.13
27	A	1198	1188	5.24
28	A	1113	1105	7.14
29	A	1069	1060	8.08
30	A	1059	1051	0.25
31	A	1032	1024	0.41
32	A	1020	1012	0.48
33	A	980	972	3.75
34	A	963	955	7.21
35	A	901	894	1.10
36	A	829	822	9.63
37	A	773	767	1.42
38	A	731	725	1.67
39	A	539	535	3.64
40	A	479	476	2.24
41	A	389	386	0.48
42	A	310	307	0.56
43	A	300	298	0.26
44	A	225	223	0.07
45	A	188	186	0.71
46	A	139	138	0.05
47	A	115	114	0.91
48	A	55	54	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35224.7 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 34953.5 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 BLYP/6-31G**

A	B	C
0.20186	0.06606	0.05589

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.548	-0.361	0.250
H2	-2.864	-0.876	1.175
H3	-3.242	-0.696	-0.542
H4	-2.710	0.716	0.400
C5	-0.102	1.619	-0.045
H6	-1.116	1.997	0.144
H7	0.286	2.132	-0.944
H8	0.534	1.946	0.797
C9	2.372	-0.358	0.550
H10	2.030	-0.886	1.454
H11	2.573	0.689	0.828
C12	1.318	-0.463	-0.584
H13	1.712	0.060	-1.477
H14	1.205	-1.523	-0.868
C15	-1.120	-0.710	-0.100
H16	-0.946	-1.782	-0.268
C17	-0.052	0.111	-0.227
H18	3.329	-0.805	0.235

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.1053	1.1052	1.0994	3.1608	2.7609	3.9590	3.8883	4.9291	4.7627	5.2596	3.9561	4.6158	4.0852	1.5114	2.2031	2.5850	5.8936
H2	1.1053		1.7678	1.7779	3.9174	3.5182	4.8443	4.4336	5.2988	4.9020	5.6689	4.5556	5.3712	4.5994	2.1671	2.5656	3.2943	6.2642
H3	1.1052	1.7678		1.7793	3.9327	3.4992	4.5397	4.7989	5.7287	5.6400	6.1325	4.5655	5.0971	4.5347	2.1674	2.5539	3.3055	6.6170
H4	1.0994	1.7779	1.7793		2.7956	2.0610	3.5761	3.4918	5.1963	5.1131	5.3005	4.3107	4.8482	4.6853	2.1939	3.1300	2.7975	6.2296
C5	3.1608	3.9174	3.9327	2.7956		1.0984	1.1053	1.1043	3.2219	3.6147	2.9635	2.5772	2.7876	3.5014	2.5425	3.5108	1.5196	4.2100
H6	2.7609	3.5182	3.4992	2.0610	1.0984		1.7794	1.7748	4.2278	4.4636	3.9733	3.5362	3.7914	4.3363	2.7182	3.8048	2.1969	5.2550
H7	3.9590	4.8443	4.5397	3.5761	1.1053	1.7794		1.7675	3.5748	4.2306	3.2326	2.8161	2.5713	3.7700	3.2816	4.1584	2.1707	4.3903
H8	3.8883	4.4336	4.7989	3.4918	1.1043	1.7748	1.7675		2.9576	3.2697	2.3960	2.8854	3.1804	3.9063	3.2549	4.1496	2.1814	3.9619
C9	4.9291	5.2988	5.7287	5.1963	3.2219	4.2278	3.5748	2.9576		1.1019	1.1015	1.5514	2.1719	2.1749	3.5690	3.7019	2.5880	1.1021
H10	4.7627	4.9020	5.6400	5.1131	3.6147	4.4636	4.2306	3.2697	1.1019		1.7799	2.1997	3.0962	2.5456	3.5165	3.5530	2.8556	1.7831
H11	5.2596	5.6689	6.1325	5.3005	2.9635	3.9733	3.2326	2.3960	1.1015	1.7799		2.2126	2.5394	3.1050	4.0566	4.4371	2.8873	1.7760
C12	3.9561	4.5556	4.5655	4.3107	2.5772	3.5362	2.8161	2.8854	1.5514	2.1997	2.2126		1.1075	1.1032	2.4974	2.6385	1.5273	2.1980
H13	4.6158	5.3712	5.0971	4.8482	2.7876	3.7914	2.5713	3.1804	2.1719	3.0962	2.5394	1.1075		1.7700	3.2415	3.4518	2.1620	2.5088
H14	4.0852	4.5994	4.5347	4.6853	3.5014	4.3363	3.7700	3.9063	2.1749	2.5456	3.1050	1.1032	1.7700		2.5802	2.2482	2.1592	2.4985
C15	1.5114	2.1671	2.1674	2.1939	2.5425	2.7182	3.2816	3.2549	3.5690	3.5165	4.0566	2.4974	3.2415	2.5802		1.0983	1.3534	4.4621
H16	2.2031	2.5656	2.5539	3.1300	3.5108	3.8048	4.1584	4.1496	3.7019	3.5530	4.4371	2.6385	3.4518	2.2482	1.0983		2.0937	4.4135
C17	2.5850	3.2943	3.3055	2.7975	1.5196	2.1969	2.1707	2.1814	2.5880	2.8556	2.8873	1.5273	2.1620	2.1592	1.3534	2.0937		3.5328
H18	5.8936	6.2642	6.6170	6.2296	4.2100	5.2550	4.3903	3.9619	1.1021	1.7831	1.7760	2.1980	2.5088	2.4985	4.4621	4.4135	3.5328

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	114.238	C1	C15	C17	128.849
H2	C1	H3	106.205	H2	C1	H4	107.493
H2	C1	C15	110.867	H3	C1	H4	107.631
H3	C1	C15	110.905	H4	C1	C15	113.403
C5	C17	C12	115.521	C5	C17	C15	124.392
H6	C5	H7	107.696	H6	C5	H8	107.365
H6	C5	C17	113.119	H7	C5	H8	106.247
H7	C5	C17	110.589	H8	C5	C17	111.497
C9	C12	H13	108.378	C9	C12	H14	108.855
C9	C12	C17	114.405	H10	C9	H11	107.760
H10	C9	C12	110.863	H10	C9	H18	108.006
H11	C9	C12	111.910	H11	C9	H18	107.412
C12	C9	H18	110.721	C12	C17	C15	120.087
H13	C12	H14	106.381	H13	C12	C17	109.239
H14	C12	C17	109.276	H16	C15	C17	116.913

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.319
2	H	0.101
3	H	0.100
4	H	0.094
5	C	-0.348
6	H	0.094
7	H	0.097
8	H	0.103
9	C	-0.281
10	H	0.095
11	H	0.092
12	C	-0.198
13	H	0.079
14	H	0.078
15	C	-0.095
16	H	0.047
17	C	0.175
18	H	0.087

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

	x	y	z	Total
	0.013	0.178	0.041	0.183
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.788	0.229	-0.548
y	0.229	-38.892	0.085
z	-0.548	0.085	-40.686

Traceless
	x	y	z
x	1.001	0.229	-0.548
y	0.229	0.845	0.085
z	-0.548	0.085	-1.846

Polar
3z²-r²	-3.692
x²-y²	0.104
xy	0.229
xz	-0.548
yz	0.085

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>	227.157
(<r²>)^1/2	15.072

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

using model chemistry: BLYP/6-31G**

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: BLYP/6-31G**

States and conformations

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