CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-235.794312
Energy at 298.15K	-235.806358
Nuclear repulsion energy	237.188004

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3016	42.58
2	A	3172	3008	30.82
3	A	3158	2995	24.13
4	A	3157	2994	14.74
5	A	3153	2990	34.99
6	A	3117	2956	25.79
7	A	3113	2952	20.90
8	A	3106	2946	14.20
9	A	3076	2917	30.13
10	A	3064	2906	16.60
11	A	3060	2902	49.89
12	A	3046	2888	34.71
13	A	1780	1688	1.55
14	A	1542	1462	3.12
15	A	1537	1457	10.92
16	A	1531	1451	3.92
17	A	1522	1443	11.89
18	A	1520	1442	7.58
19	A	1515	1437	2.92
20	A	1507	1429	0.58
21	A	1452	1377	5.84
22	A	1449	1374	1.55
23	A	1437	1362	2.21
24	A	1400	1327	1.70
25	A	1380	1309	4.07
26	A	1305	1238	0.23
27	A	1257	1192	4.40
28	A	1162	1102	6.25
29	A	1116	1058	5.86
30	A	1107	1050	4.07
31	A	1075	1020	0.62
32	A	1062	1007	0.43
33	A	1032	979	4.35
34	A	1009	957	8.16
35	A	948	899	1.17
36	A	865	820	13.50
37	A	799	758	2.32
38	A	769	729	1.71
39	A	556	527	4.74
40	A	497	471	2.74
41	A	404	383	0.50
42	A	320	304	0.61
43	A	312	296	0.34
44	A	241	229	0.07
45	A	192	182	0.89
46	A	136	129	0.08
47	A	117	110	0.97
48	A	64	61	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36658.4 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 34763.1 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 mPW1PW91/6-31G*

A	B	C
0.20887	0.06741	0.05711

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.528	-0.327	0.249
H2	-2.848	-0.812	1.179
H3	-3.220	-0.668	-0.532
H4	-2.671	0.748	0.373
C5	-0.079	1.588	-0.066
H6	-1.088	1.987	0.044
H7	0.380	2.075	-0.935
H8	0.497	1.908	0.810
C9	2.347	-0.323	0.539
H10	2.009	-0.780	1.475
H11	2.557	0.732	0.738
C12	1.297	-0.498	-0.561
H13	1.675	-0.034	-1.484
H14	1.179	-1.565	-0.778
C15	-1.119	-0.703	-0.087
H16	-0.961	-1.772	-0.234
C17	-0.051	0.093	-0.224
H18	3.291	-0.797	0.253

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0970	1.0968	1.0918	3.1255	2.7336	3.9536	3.8036	4.8840	4.7221	5.2173	3.9140	4.5554	4.0417	1.4964	2.1856	2.5569	5.8385
H2	1.0970		1.7571	1.7650	3.8707	3.4959	4.8195	4.3277	5.2574	4.8667	5.6386	4.5069	5.3060	4.5412	2.1460	2.5457	3.2579	6.2090
H3	1.0968	1.7571		1.7673	3.8948	3.4528	4.5430	4.7171	5.6791	5.6018	6.0775	4.5199	5.0259	4.4964	2.1470	2.5320	3.2731	6.5592
H4	1.0918	1.7650	1.7673		2.7600	2.0367	3.5747	3.4023	5.1337	5.0450	5.2404	4.2626	4.7897	4.6370	2.1735	3.1051	2.7656	6.1602
C5	3.1255	3.8707	3.8948	2.7600		1.0910	1.0969	1.0964	3.1472	3.5129	2.8854	2.5478	2.7776	3.4693	2.5165	3.4778	1.5034	4.1409
H6	2.7336	3.4959	3.4528	2.0367	1.0910		1.7670	1.7628	4.1694	4.3927	3.9170	3.4976	3.7486	4.2941	2.6935	3.7713	2.1758	5.1936
H7	3.9536	4.8195	4.5430	3.5747	1.0969	1.7670		1.7577	3.4348	4.0762	3.0568	2.7575	2.5349	3.7308	3.2688	4.1338	2.1492	4.2590
H8	3.8036	4.3277	4.7171	3.4023	1.0964	1.7628	1.7577		2.9108	3.1544	2.3726	2.8827	3.2277	3.8798	3.1995	4.0934	2.1595	3.9283
C9	4.8840	5.2574	5.6791	5.1337	3.1472	4.1694	3.4348	2.9108		1.0944	1.0940	1.5309	2.1511	2.1544	3.5430	3.6926	2.5508	1.0943
H10	4.7221	4.8667	5.6018	5.0450	3.5129	4.3927	4.0762	3.1544	1.0944		1.7685	2.1752	3.0691	2.5262	3.4978	3.5669	2.8094	1.7709
H11	5.2173	5.6386	6.0775	5.2404	2.8854	3.9170	3.0568	2.3726	1.0940	1.7685		2.1880	2.5097	3.0778	4.0316	4.4254	2.8519	1.7639
C12	3.9140	4.5069	4.5199	4.2626	2.5478	3.4976	2.7575	2.8827	1.5309	2.1752	2.1880		1.0995	1.0955	2.4710	2.6128	1.5103	2.1746
H13	4.5554	5.3060	5.0259	4.7897	2.7776	3.7486	2.5349	3.2277	2.1511	3.0691	2.5097	1.0995		1.7574	3.1944	3.3952	2.1402	2.4923
H14	4.0417	4.5412	4.4964	4.6370	3.4693	4.2941	3.7308	3.8798	2.1544	2.5262	3.0778	1.0955	1.7574		2.5507	2.2179	2.1384	2.4727
C15	1.4964	2.1460	2.1470	2.1735	2.5165	2.6935	3.2688	3.1995	3.5430	3.4978	4.0316	2.4710	3.1944	2.5507		1.0904	1.3396	4.4248
H16	2.1856	2.5457	2.5320	3.1051	3.4778	3.7713	4.1338	4.0934	3.6926	3.5669	4.4254	2.6128	3.3952	2.2179	1.0904		2.0752	4.3893
C17	2.5569	3.2579	3.2731	2.7656	1.5034	2.1758	2.1492	2.1595	2.5508	2.8094	2.8519	1.5103	2.1402	2.1384	1.3396	2.0752		3.4915
H18	5.8385	6.2090	6.5592	6.1602	4.1409	5.1936	4.2590	3.9283	1.0943	1.7709	1.7639	2.1746	2.4923	2.4727	4.4248	4.3893	3.4915

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	114.412	C1	C15	C17	128.657
H2	C1	H3	106.445	H2	C1	H4	107.495
H2	C1	C15	110.743	H3	C1	H4	107.705
H3	C1	C15	110.836	H4	C1	C15	113.308
C5	C17	C12	115.432	C5	C17	C15	124.447
H6	C5	H7	107.728	H6	C5	H8	107.387
H6	C5	C17	113.034	H7	C5	H8	106.519
H7	C5	C17	110.510	H8	C5	C17	111.364
C9	C12	H13	108.613	C9	C12	H14	109.103
C9	C12	C17	114.016	H10	C9	H11	107.829
H10	C9	C12	110.803	H10	C9	H18	108.015
H11	C9	C12	111.848	H11	C9	H18	107.420
C12	C9	H18	110.762	C12	C17	C15	120.122
H13	C12	H14	106.390	H13	C12	C17	109.172
H14	C12	C17	109.268	H16	C15	C17	116.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.564
2	H	0.181
3	H	0.180
4	H	0.176
5	C	-0.587
6	H	0.179
7	H	0.176
8	H	0.183
9	C	-0.518
10	H	0.175
11	H	0.170
12	C	-0.381
13	H	0.165
14	H	0.169
15	C	-0.194
16	H	0.146
17	C	0.173
18	H	0.171

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

	x	y	z	Total
	0.039	0.152	0.039	0.161
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.240	0.231	-0.651
y	0.231	-38.209	0.080
z	-0.651	0.080	-40.401

Traceless
	x	y	z
x	1.066	0.231	-0.651
y	0.231	1.111	0.080
z	-0.651	0.080	-2.177

Polar
3z²-r²	-4.354
x²-y²	-0.031
xy	0.231
xz	-0.651
yz	0.080

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>	222.321
(<r²>)^1/2	14.910

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

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

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