CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-235.790146
Energy at 298.15K	-235.802206
Nuclear repulsion energy	238.544476

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3023	52.21
2	A	3130	3009	34.47
3	A	3127	3007	12.52
4	A	3125	3005	4.35
5	A	3123	3002	35.03
6	A	3089	2970	10.91
7	A	3079	2960	6.48
8	A	3079	2960	38.19
9	A	3045	2927	26.84
10	A	3032	2915	24.66
11	A	3028	2911	43.17
12	A	3023	2906	27.32
13	A	1752	1684	0.41
14	A	1504	1446	8.51
15	A	1494	1436	4.92
16	A	1491	1434	3.40
17	A	1489	1431	4.40
18	A	1475	1418	3.24
19	A	1473	1416	7.09
20	A	1467	1410	1.16
21	A	1407	1352	2.01
22	A	1405	1351	1.84
23	A	1396	1343	3.50
24	A	1379	1326	1.60
25	A	1329	1278	4.55
26	A	1292	1243	1.69
27	A	1229	1181	1.75
28	A	1139	1095	5.39
29	A	1098	1055	2.81
30	A	1073	1032	2.94
31	A	1056	1016	0.65
32	A	1049	1008	3.05
33	A	1013	974	6.90
34	A	1007	968	2.09
35	A	924	889	5.72
36	A	843	811	9.60
37	A	787	757	1.45
38	A	748	719	0.97
39	A	568	546	2.20
40	A	521	501	2.82
41	A	390	375	0.42
42	A	300	288	0.30
43	A	269	259	1.08
44	A	240	231	0.80
45	A	216	207	0.07
46	A	174	167	0.86
47	A	134	129	0.19
48	A	49	47	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36100.6 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 34707.1 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 B3PW91/6-31G(2df,p)

A	B	C
0.13648	0.09060	0.06115

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.705	-1.268	-0.437
H2	2.383	-0.549	-0.907
H3	2.316	-2.072	-0.014
H4	1.078	-1.696	-1.226
C5	0.842	-0.609	0.647
H6	1.499	-0.235	1.444
H7	0.208	-1.370	1.111
C8	0.744	1.834	-0.064
H9	0.097	2.612	-0.478
H10	1.151	2.201	0.888
H11	1.601	1.716	-0.739
C12	-2.197	-0.742	-0.036
H13	-3.046	-0.527	0.625
H14	-2.625	-1.006	-1.012
H15	-1.689	-1.628	0.350
C16	0.006	0.537	0.129
C17	-1.298	0.449	-0.157
H18	-1.787	1.349	-0.531

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0947	1.0948	1.0944	1.5343	2.1557	2.1555	3.2689	4.2000	3.7546	3.0009	3.9572	4.9241	4.3759	3.5017	2.5427	3.4699	4.3646
H2	1.0947		1.7665	1.7664	2.1892	2.5308	3.0784	3.0125	3.9243	3.5075	2.4017	4.6660	5.6413	5.0305	4.3957	2.8114	3.8868	4.5971
H3	1.0948	1.7665		1.7722	2.1800	2.4837	2.4905	4.2109	5.2036	4.5201	3.9221	4.7049	5.6169	5.1525	4.0455	3.4879	4.4084	5.3671
H4	1.0944	1.7664	1.7722		2.1787	3.0726	2.5151	3.7318	4.4813	4.4342	3.4860	3.6131	4.6697	3.7738	3.1850	2.8240	3.3750	4.2387
C5	1.5343	2.1892	2.1800	2.1787		1.0986	1.0943	2.5459	3.4916	2.8366	2.8106	3.1175	3.8892	3.8641	2.7444	1.5098	2.5184	3.4830
H6	2.1557	2.5308	2.4837	3.0726	1.0986		1.7513	2.6691	3.7100	2.5225	2.9292	4.0137	4.6281	4.8619	3.6471	2.1342	3.2945	4.1485
H7	2.1555	3.0784	2.4905	2.5151	1.0943	1.7513		3.4550	4.2890	3.7000	3.8584	2.7378	3.3968	3.5591	2.0600	2.1548	2.6803	3.7512
C8	3.2689	3.0125	4.2109	3.7318	2.5459	2.6691	3.4550		1.0933	1.0981	1.0973	3.9101	4.5189	4.5081	4.2520	1.5050	2.4697	2.6198
H9	4.2000	3.9243	5.2036	4.4813	3.4916	3.7100	4.2890	1.0933		1.7736	1.7702	4.0873	4.5774	4.5595	4.6748	2.1637	2.5940	2.2692
H10	3.7546	3.5075	4.5201	4.4342	2.8366	2.5225	3.7000	1.0981	1.7736		1.7568	4.5519	5.0125	5.3060	4.7972	2.1574	3.1871	3.3722
H11	3.0009	2.4017	3.9221	3.4860	2.8106	2.9292	3.8584	1.0973	1.7702	1.7568		4.5783	5.3378	5.0349	4.8158	2.1653	3.2171	3.4147
C12	3.9572	4.6660	4.7049	3.6131	3.1175	4.0137	2.7378	3.9101	4.0873	4.5519	4.5783		1.0975	1.0976	1.0924	2.5526	1.4967	2.1871
H13	4.9241	5.6413	5.6169	4.6697	3.8892	4.6281	3.3968	4.5189	4.5774	5.0125	5.3378	1.0975		1.7562	1.7696	3.2702	2.1495	2.5379
H14	4.3759	5.0305	5.1525	3.7738	3.8641	4.8619	3.5591	4.5081	4.5595	5.3060	5.0349	1.0976	1.7562		1.7657	3.2570	2.1471	2.5455
H15	3.5017	4.3957	4.0455	3.1850	2.7444	3.6471	2.0600	4.2520	4.6748	4.7972	4.8158	1.0924	1.7696	1.7657		2.7585	2.1733	3.1062
C16	2.5427	2.8114	3.4879	2.8240	1.5098	2.1342	2.1548	1.5050	2.1637	2.1574	2.1653	2.5526	3.2702	3.2570	2.7585		1.3377	2.0761
C17	3.4699	3.8868	4.4084	3.3750	2.5184	3.2945	2.6803	2.4697	2.5940	3.1871	3.2171	1.4967	2.1495	2.1471	2.1733	1.3377		1.0908
H18	4.3646	4.5971	5.3671	4.2387	3.4830	4.1485	3.7512	2.6198	2.2692	3.3722	3.4147	2.1871	2.5379	2.5455	3.1062	2.0761	1.0908

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	108.798	C1	C5	H7	109.033
C1	C5	C16	113.290	H2	C1	H3	107.569
H2	C1	H4	107.587	H2	C1	C5	111.668
H3	C1	H4	108.089	H3	C1	C5	110.921
H4	C1	C5	110.843	C5	C16	C8	115.228
C5	C16	C17	124.249	H6	C5	H7	105.998
H6	C5	C16	108.782	H7	C5	C16	110.665
C8	C16	C17	120.522	H9	C8	H10	108.063
H9	C8	H11	107.814	H9	C8	C16	111.783
H10	C8	H11	106.301	H10	C8	C16	110.975
H11	C8	C16	111.660	C12	C17	C16	128.378
C12	C17	H18	114.490	H13	C12	H14	106.267
H13	C12	H15	107.817	H13	C12	C17	110.972
H14	C12	H15	107.468	H14	C12	C17	110.768
H15	C12	C17	113.230	C16	C17	H18	117.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.434
2	H	0.140
3	H	0.135
4	H	0.144
5	C	-0.318
6	H	0.124
7	H	0.127
8	C	-0.521
9	H	0.141
10	H	0.142
11	H	0.143
12	C	-0.497
13	H	0.146
14	H	0.147
15	H	0.141
16	C	0.292
17	C	-0.151
18	H	0.099

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

	x	y	z	Total
	0.118	-0.128	0.040	0.179
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.109	0.312	0.658
y	0.312	-38.744	-0.474
z	0.658	-0.474	-39.979

Traceless
	x	y	z
x	1.252	0.312	0.658
y	0.312	0.300	-0.474
z	0.658	-0.474	-1.552

Polar
3z²-r²	-3.105
x²-y²	0.635
xy	0.312
xz	0.658
yz	-0.474

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

	x	y	z
x	12.415	0.416	0.582
y	0.416	9.868	-0.194
z	0.582	-0.194	7.721

<r²> (average value of r²) Å²

<r²>	210.051
(<r²>)^1/2	14.493

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

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

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