CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-234.268743
Energy at 298.15K	-234.281245
HF Energy	-234.268743
Nuclear repulsion energy	239.516393

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	2968	64.51
2	A	3255	2950	13.09
3	A	3236	2933	37.71
4	A	3231	2929	55.37
5	A	3218	2917	54.45
6	A	3210	2909	6.32
7	A	3190	2891	31.53
8	A	3188	2889	42.22
9	A	3163	2867	33.09
10	A	3158	2862	39.19
11	A	3153	2858	57.79
12	A	3149	2855	27.66
13	A	1878	1702	1.88
14	A	1638	1485	6.58
15	A	1616	1465	1.25
16	A	1615	1464	7.93
17	A	1614	1463	6.17
18	A	1603	1453	5.35
19	A	1602	1452	2.94
20	A	1598	1449	3.84
21	A	1544	1399	0.85
22	A	1538	1394	2.30
23	A	1531	1388	3.01
24	A	1508	1367	1.29
25	A	1458	1322	6.13
26	A	1402	1270	0.78
27	A	1324	1200	1.93
28	A	1226	1111	2.64
29	A	1197	1085	3.03
30	A	1167	1057	6.02
31	A	1150	1043	0.93
32	A	1139	1032	3.39
33	A	1094	992	3.88
34	A	1058	959	1.34
35	A	984	892	4.56
36	A	923	836	14.78
37	A	852	772	1.04
38	A	784	711	0.59
39	A	618	561	3.73
40	A	557	505	2.02
41	A	423	383	0.40
42	A	329	298	0.23
43	A	292	264	1.36
44	A	257	233	1.37
45	A	228	207	0.03
46	A	189	172	0.76
47	A	129	117	0.20
48	A	60	55	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38274.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34691.7 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 HF/Def2TZVPP

A	B	C
0.13384	0.09300	0.06171

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.698	-1.275	-0.436
H2	2.352	-0.576	-0.941
H3	2.318	-2.053	-0.007
H4	1.059	-1.729	-1.183
C5	0.860	-0.588	0.649
H6	1.527	-0.188	1.407
H7	0.258	-1.332	1.148
C8	0.710	1.854	-0.072
H9	0.049	2.611	-0.472
H10	1.111	2.219	0.868
H11	1.549	1.753	-0.752
C12	-2.177	-0.767	-0.033
H13	-3.016	-0.557	0.623
H14	-2.594	-1.025	-1.001
H15	-1.671	-1.641	0.347
C16	-0.000	0.540	0.124
C17	-1.286	0.435	-0.152
H18	-1.777	1.319	-0.520

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0825	1.0836	1.0829	1.5323	2.1456	2.1409	3.3015	4.2210	3.7755	3.0481	3.9281	4.8839	4.3357	3.4776	2.5475	3.4502	4.3369
H2	1.0825		1.7475	1.7489	2.1797	2.5181	3.0527	3.0589	3.9594	3.5536	2.4708	4.6224	5.5908	4.9662	4.3560	2.8127	3.8568	4.5623
H3	1.0836	1.7475		1.7533	2.1681	2.4700	2.4698	4.2258	5.2071	4.5250	3.9535	4.6755	5.5758	5.1161	4.0263	3.4807	4.3818	5.3297
H4	1.0829	1.7489	1.7533		2.1672	3.0496	2.4966	3.7678	4.5122	4.4498	3.5427	3.5665	4.6088	3.7247	3.1309	2.8249	3.3533	4.2160
C5	1.5323	2.1797	2.1681	2.1672		1.0859	1.0796	2.5514	3.4855	2.8273	2.8138	3.1175	3.8766	3.8526	2.7581	1.5128	2.5087	3.4584
H6	2.1456	2.5181	2.4700	3.0496	1.0859		1.7285	2.6509	3.6807	2.5018	2.9029	4.0154	4.6251	4.8453	3.6691	2.1229	3.2755	4.1112
H7	2.1409	3.0527	2.4698	2.4966	1.0796	1.7285		3.4419	4.2679	3.6631	3.8463	2.7637	3.4048	3.5834	2.1111	2.1491	2.6821	3.7352
C8	3.3015	3.0589	4.2258	3.7678	2.5514	2.6509	3.4419		1.0809	1.0858	1.0844	3.8992	4.4924	4.4795	4.2499	1.5068	2.4500	2.5828
H9	4.2210	3.9594	5.2071	4.5122	3.4855	3.6807	4.2679	1.0809		1.7540	1.7501	4.0689	4.5423	4.5259	4.6592	2.1557	2.5726	2.2373
H10	3.7755	3.5536	4.5250	4.4498	2.8273	2.5018	3.6631	1.0858	1.7540		1.7421	4.5314	4.9798	5.2669	4.7865	2.1465	3.1568	3.3280
H11	3.0481	2.4708	3.9535	3.5427	2.8138	2.9029	3.8463	1.0844	1.7501	1.7421		4.5548	5.2977	4.9941	4.8056	2.1538	3.1830	3.3619
C12	3.9281	4.6224	4.6755	3.5665	3.1175	4.0154	2.7637	3.8992	4.0689	4.5314	4.5548		1.0853	1.0853	1.0787	2.5434	1.5009	2.1793
H13	4.8839	5.5908	5.5758	4.6088	3.8766	4.6251	3.4048	4.4924	4.5423	4.9798	5.2977	1.0853		1.7413	1.7491	3.2477	2.1399	2.5226
H14	4.3357	4.9662	5.1161	3.7247	3.8526	4.8453	3.5834	4.4795	4.5259	5.2669	4.9941	1.0853	1.7413		1.7454	3.2313	2.1362	2.5285
H15	3.4776	4.3560	4.0263	3.1309	2.7581	3.6691	2.1111	4.2499	4.6592	4.7865	4.8056	1.0787	1.7491	1.7454		2.7564	2.1696	3.0864
C16	2.5475	2.8127	3.4807	2.8249	1.5128	2.1229	2.1491	1.5068	2.1557	2.1465	2.1538	2.5434	3.2477	3.2313	2.7564		1.3189	2.0444
C17	3.4502	3.8568	4.3818	3.3533	2.5087	3.2755	2.6821	2.4500	2.5726	3.1568	3.1830	1.5009	2.1399	2.1362	2.1696	1.3189		1.0765
H18	4.3369	4.5623	5.3297	4.2160	3.4584	4.1112	3.7352	2.5828	2.2373	3.3280	3.3619	2.1793	2.5226	2.5285	3.0864	2.0444	1.0765

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	108.872	C1	C5	H7	108.865
C1	C5	C16	113.560	H2	C1	H3	107.565
H2	C1	H4	107.737	H2	C1	C5	111.791
H3	C1	H4	108.053	H3	C1	C5	110.786
H4	C1	C5	110.751	C5	C16	C8	115.330
C5	C16	C17	124.589	H6	C5	H7	105.918
H6	C5	C16	108.442	H7	C5	C16	110.885
C8	C16	C17	120.081	H9	C8	H10	108.103
H9	C8	H11	107.849	H9	C8	C16	111.768
H10	C8	H11	106.785	H10	C8	C16	110.728
H11	C8	C16	111.402	C12	C17	C16	128.725
C12	C17	H18	114.457	H13	C12	H14	106.685
H13	C12	H15	107.857	H13	C12	C17	110.648
H14	C12	H15	107.524	H14	C12	C17	110.346
H15	C12	C17	113.495	C16	C17	H18	116.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.188
2	H	0.049
3	H	0.060
4	H	0.055
5	C	-0.044
6	H	0.044
7	H	0.049
8	C	-0.158
9	H	0.060
10	H	0.057
11	H	0.055
12	C	-0.157
13	H	0.062
14	H	0.062
15	H	0.051
16	C	-0.029
17	C	-0.072
18	H	0.045

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

	x	y	z	Total
	0.159	-0.149	0.075	0.231
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.337	0.255	0.740
y	0.255	-39.914	-0.665
z	0.740	-0.665	-41.315

Traceless
	x	y	z
x	1.277	0.255	0.740
y	0.255	0.412	-0.665
z	0.740	-0.665	-1.689

Polar
3z²-r²	-3.378
x²-y²	0.577
xy	0.255
xz	0.740
yz	-0.665

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

	x	y	z
x	12.860	0.355	0.461
y	0.355	10.201	-0.056
z	0.461	-0.056	8.556

<r²> (average value of r²) Å²

<r²>	209.137
(<r²>)^1/2	14.462

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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