CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.820065
Energy at 298.15K	-235.832150
Nuclear repulsion energy	238.771905

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3031	52.14
2	A	3147	3015	15.11
3	A	3144	3013	9.81
4	A	3142	3011	34.69
5	A	3137	3007	36.69
6	A	3108	2978	8.89
7	A	3098	2968	7.22
8	A	3096	2967	35.08
9	A	3056	2928	30.98
10	A	3053	2926	32.02
11	A	3041	2915	42.00
12	A	3036	2910	33.16
13	A	1761	1688	1.10
14	A	1491	1429	9.76
15	A	1478	1416	7.96
16	A	1477	1415	4.09
17	A	1475	1413	5.02
18	A	1459	1398	1.05
19	A	1458	1397	11.62
20	A	1455	1394	1.39
21	A	1404	1345	2.18
22	A	1396	1338	5.77
23	A	1387	1330	5.14
24	A	1376	1319	0.62
25	A	1324	1269	2.99
26	A	1289	1236	1.66
27	A	1234	1182	1.31
28	A	1141	1093	5.51
29	A	1097	1051	3.12
30	A	1079	1034	1.72
31	A	1050	1006	1.61
32	A	1042	999	1.76
33	A	1016	974	2.92
34	A	1009	967	6.83
35	A	927	889	6.03
36	A	830	796	14.09
37	A	787	754	1.39
38	A	756	725	1.00
39	A	571	548	3.51
40	A	524	502	2.60
41	A	393	377	0.45
42	A	302	289	0.34
43	A	270	259	1.35
44	A	236	226	1.31
45	A	212	204	0.03
46	A	179	172	1.01
47	A	124	119	0.23
48	A	50	48	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36139.7 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 34632.6 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/aug-cc-pVDZ

A	B	C
0.13422	0.09254	0.06169

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.636	-1.319	-0.442
H2	2.310	-0.629	-0.964
H3	2.247	-2.126	-0.020
H4	0.962	-1.755	-1.189
C5	0.840	-0.605	0.654
H6	1.540	-0.227	1.415
H7	0.197	-1.331	1.165
C8	0.779	1.834	-0.074
H9	0.141	2.615	-0.503
H10	1.184	2.204	0.880
H11	1.638	1.690	-0.744
C12	-2.183	-0.719	-0.027
H13	-3.026	-0.503	0.644
H14	-2.620	-0.984	-1.001
H15	-1.665	-1.605	0.355
C16	0.023	0.551	0.132
C17	-1.285	0.471	-0.158
H18	-1.768	1.374	-0.543

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0973	1.0976	1.0971	1.5311	2.1564	2.1569	3.2876	4.2087	3.7898	3.0238	3.8873	4.8558	4.3050	3.4076	2.5348	3.4368	4.3410
H2	1.0973		1.7718	1.7718	2.1863	2.5330	3.0810	3.0333	3.9292	3.5626	2.4237	4.5902	5.5749	4.9428	4.3006	2.7969	3.8445	4.5625
H3	1.0976	1.7718		1.7774	2.1797	2.4836	2.4982	4.2241	5.2107	4.5490	3.9318	4.6483	5.5578	5.0948	3.9649	3.4841	4.3864	5.3524
H4	1.0971	1.7718	1.7774		2.1765	3.0747	2.5114	3.7629	4.4995	4.4732	3.5391	3.5085	4.5644	3.6681	3.0505	2.8185	3.3262	4.2024
C5	1.5311	2.1863	2.1797	2.1765		1.1006	1.0968	2.5452	3.4917	2.8387	2.8030	3.1007	3.8676	3.8541	2.7142	1.5084	2.5161	3.4852
H6	2.1564	2.5330	2.4836	3.0747	1.1006		1.7566	2.6537	3.7028	2.5146	2.8892	4.0222	4.6386	4.8696	3.6461	2.1338	3.3076	4.1634
H7	2.1569	3.0810	2.4982	2.5114	1.0968	1.7566		3.4481	4.2845	3.6818	3.8536	2.7309	3.3682	3.5700	2.0489	2.1541	2.6820	3.7541
C8	3.2876	3.0333	4.2241	3.7629	2.5452	2.6537	3.4481		1.0959	1.1005	1.0999	3.9099	4.5221	4.5112	4.2404	1.5030	2.4743	2.6295
H9	4.2087	3.9292	5.2107	4.4995	3.4917	3.7028	4.2845	1.0959		1.7800	1.7766	4.0916	4.5899	4.5637	4.6699	2.1628	2.5981	2.2770
H10	3.7898	3.5626	4.5490	4.4732	2.8387	2.5146	3.6818	1.1005	1.7800		1.7633	4.5502	5.0110	5.3081	4.7860	2.1546	3.1905	3.3803
H11	3.0238	2.4237	3.9318	3.5391	2.8030	2.8892	3.8536	1.0999	1.7766	1.7633		4.5734	5.3379	5.0347	4.7935	2.1621	3.2209	3.4265
C12	3.8873	4.5902	4.6483	3.5085	3.1007	4.0222	2.7309	3.9099	4.0916	4.5502	4.5734		1.0999	1.0999	1.0950	2.5499	1.4962	2.1952
H13	4.8558	5.5749	5.5578	4.5644	3.8676	4.6386	3.3682	4.5221	4.5899	5.0110	5.3379	1.0999		1.7622	1.7754	3.2664	2.1505	2.5524
H14	4.3050	4.9428	5.0948	3.6681	3.8541	4.8696	3.5700	4.5112	4.5637	5.3081	5.0347	1.0999	1.7622		1.7707	3.2594	2.1470	2.5493
H15	3.4076	4.3006	3.9649	3.0505	2.7142	3.6461	2.0489	4.2404	4.6699	4.7860	4.7935	1.0950	1.7754	1.7707		2.7472	2.1719	3.1131
C16	2.5348	2.7969	3.4841	2.8185	1.5084	2.1338	2.1541	1.5030	2.1628	2.1546	2.1621	2.5499	3.2664	3.2594	2.7472		1.3418	2.0829
C17	3.4368	3.8445	4.3864	3.3262	2.5161	3.3076	2.6820	2.4743	2.5981	3.1905	3.2209	1.4962	2.1505	2.1470	2.1719	1.3418		1.0941
H18	4.3410	4.5625	5.3524	4.2024	3.4852	4.1634	3.7541	2.6295	2.2770	3.3803	3.4265	2.1952	2.5524	2.5493	3.1131	2.0829	1.0941

picture of (Z)-3-methylpent-2-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.952	C1	C5	H7	109.210
C1	C5	C16	113.011	H2	C1	H3	107.654
H2	C1	H4	107.687	H2	C1	C5	111.502
H3	C1	H4	108.165	H3	C1	C5	110.954
H4	C1	C5	110.730	C5	C16	C8	115.382
C5	C16	C17	123.855	H6	C5	H7	106.143
H6	C5	C16	108.730	H7	C5	C16	110.551
C8	C16	C17	120.757	H9	C8	H10	108.273
H9	C8	H11	108.017	H9	C8	C16	111.691
H10	C8	H11	106.516	H10	C8	C16	110.754
H11	C8	C16	111.384	C12	C17	C16	127.832
C12	C17	H18	114.989	H13	C12	H14	106.468
H13	C12	H15	107.970	H13	C12	C17	110.934
H14	C12	H15	107.548	H14	C12	C17	110.659
H15	C12	C17	112.979	C16	C17	H18	117.179

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.459
2	H	-0.172
3	H	-0.157
4	H	-0.128
5	C	0.477
6	H	-0.279
7	H	-0.187
8	C	0.097
9	H	-0.262
10	H	0.019
11	H	-0.057
12	C	0.088
13	H	-0.002
14	H	0.043
15	H	-0.335
16	C	0.738
17	C	0.417
18	H	-0.762

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

	x	y	z	Total
	0.139	-0.165	0.055	0.223
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.994	0.315	0.720
y	0.315	-39.634	-0.620
z	0.720	-0.620	-41.034

Traceless
	x	y	z
x	1.340	0.315	0.720
y	0.315	0.380	-0.620
z	0.720	-0.620	-1.720

Polar
3z²-r²	-3.439
x²-y²	0.640
xy	0.315
xz	0.720
yz	-0.620

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

	x	y	z
x	13.879	0.379	0.418
y	0.379	11.401	-0.087
z	0.418	-0.087	9.378

<r²> (average value of r²) Å²

<r²>	209.339
(<r²>)^1/2	14.469

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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 ((Z)-3-methylpent-2-ene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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