CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-234.257116
Energy at 298.15K	-234.269631
Nuclear repulsion energy	239.505757

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	2971	63.11
2	A	3250	2953	12.09
3	A	3231	2935	37.04
4	A	3226	2931	56.61
5	A	3213	2920	54.58
6	A	3204	2911	4.99
7	A	3185	2894	29.36
8	A	3183	2892	41.02
9	A	3159	2870	33.65
10	A	3153	2865	38.21
11	A	3149	2861	59.35
12	A	3145	2858	24.76
13	A	1875	1703	2.02
14	A	1638	1488	6.57
15	A	1616	1469	1.45
16	A	1615	1468	8.14
17	A	1614	1466	6.19
18	A	1604	1457	5.56
19	A	1602	1455	2.95
20	A	1598	1452	3.85
21	A	1544	1403	0.92
22	A	1538	1397	2.30
23	A	1531	1391	3.04
24	A	1506	1369	1.27
25	A	1456	1323	6.36
26	A	1400	1272	0.83
27	A	1324	1203	1.83
28	A	1225	1113	2.65
29	A	1196	1087	3.06
30	A	1165	1059	6.07
31	A	1150	1045	1.00
32	A	1138	1034	3.34
33	A	1094	994	4.06
34	A	1058	961	1.41
35	A	984	894	4.57
36	A	922	838	15.01
37	A	850	773	1.04
38	A	784	713	0.60
39	A	618	561	3.99
40	A	556	505	2.01
41	A	422	384	0.40
42	A	329	299	0.25
43	A	291	265	1.36
44	A	255	232	1.44
45	A	229	208	0.03
46	A	190	173	0.84
47	A	130	118	0.24
48	A	61	56	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38235.6 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 34740.9 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/6-311+G(3df,2p)

A	B	C
0.13343	0.09327	0.06177

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.635	-1.325	-0.440
H2	2.279	-0.652	-0.994
H3	2.260	-2.100	-0.011
H4	0.958	-1.791	-1.146
C5	0.858	-0.588	0.655
H6	1.563	-0.187	1.378
H7	0.247	-1.299	1.194
C8	0.754	1.849	-0.080
H9	0.117	2.611	-0.508
H10	1.142	2.222	0.863
H11	1.606	1.716	-0.740
C12	-2.175	-0.737	-0.025
H13	-2.991	-0.529	0.661
H14	-2.623	-0.976	-0.984
H15	-1.662	-1.621	0.326
C16	0.013	0.552	0.126
C17	-1.275	0.459	-0.154
H18	-1.765	1.342	-0.532

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0837	1.0844	1.0836	1.5323	2.1460	2.1449	3.3138	4.2193	3.8112	3.0555	3.8775	4.8216	4.3070	3.3984	2.5440	3.4255	4.3223
H2	1.0837		1.7507	1.7505	2.1786	2.5214	3.0561	3.0689	3.9448	3.6065	2.4748	4.5591	5.5252	4.9127	4.2682	2.7996	3.8174	4.5326
H3	1.0844	1.7507		1.7553	2.1673	2.4647	2.4797	4.2274	5.1998	4.5495	3.9397	4.6397	5.5221	5.1045	3.9660	3.4782	4.3666	5.3217
H4	1.0836	1.7505	1.7553		2.1686	3.0510	2.4954	3.7982	4.5264	4.4917	3.5886	3.4904	4.5223	3.6760	3.0106	2.8278	3.3215	4.1959
C5	1.5323	2.1786	2.1673	2.1686		1.0862	1.0813	2.5480	3.4838	2.8322	2.7953	3.1115	3.8492	3.8671	2.7434	1.5138	2.5099	3.4658
H6	2.1460	2.5214	2.4647	3.0510	1.0862		1.7325	2.6320	3.6714	2.4995	2.8477	4.0298	4.6225	4.8705	3.6828	2.1245	3.2889	4.1300
H7	2.1449	3.0561	2.4797	2.4954	1.0813	1.7325		3.4341	4.2664	3.6482	3.8310	2.7686	3.3704	3.6174	2.1218	2.1493	2.6877	3.7415
C8	3.3138	3.0689	4.2274	3.7982	2.5480	2.6320	3.4341		1.0817	1.0861	1.0855	3.9082	4.4980	4.4950	4.2483	1.5086	2.4609	2.6089
H9	4.2193	3.9448	5.1998	4.5264	3.4838	3.6714	4.2664	1.0817		1.7561	1.7530	4.0860	4.5697	4.5384	4.6658	2.1574	2.5869	2.2693
H10	3.8112	3.6065	4.5495	4.4917	2.8322	2.4995	3.6482	1.0861	1.7561		1.7444	4.5331	4.9691	5.2741	4.7878	2.1469	3.1599	3.3421
H11	3.0555	2.4748	3.9397	3.5886	2.7953	2.8477	3.8310	1.0855	1.7530	1.7444		4.5631	5.3038	5.0185	4.7906	2.1543	3.1970	3.3975
C12	3.8775	4.5591	4.6397	3.4904	3.1115	4.0298	2.7686	3.9082	4.0860	4.5331	4.5631		1.0858	1.0857	1.0800	2.5440	1.5027	2.1793
H13	4.8216	5.5252	5.5221	4.5223	3.8492	4.6225	3.3704	4.4980	4.5697	4.9691	5.3038	1.0858		1.7439	1.7520	3.2372	2.1412	2.5350
H14	4.3070	4.9127	5.1045	3.6760	3.8671	4.8705	3.6174	4.4950	4.5384	5.2741	5.0185	1.0857	1.7439		1.7481	3.2427	2.1367	2.5129
H15	3.3984	4.2682	3.9660	3.0106	2.7434	3.6828	2.1218	4.2483	4.6658	4.7878	4.7906	1.0800	1.7520	1.7481		2.7509	2.1696	3.0864
C16	2.5440	2.7996	3.4782	2.8278	1.5138	2.1245	2.1493	1.5086	2.1574	2.1469	2.1543	2.5440	3.2372	3.2427	2.7509		1.3216	2.0541
C17	3.4255	3.8174	4.3666	3.3215	2.5099	3.2889	2.6877	2.4609	2.5869	3.1599	3.1970	1.5027	2.1412	2.1367	2.1696	1.3216		1.0780
H18	4.3223	4.5326	5.3217	4.1959	3.4658	4.1300	3.7415	2.6089	2.2693	3.3421	3.3975	2.1793	2.5350	2.5129	3.0864	2.0541	1.0780

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	108.889	C1	C5	H7	109.087
C1	C5	C16	113.266	H2	C1	H3	107.703
H2	C1	H4	107.738	H2	C1	C5	111.630
H3	C1	H4	108.119	H3	C1	C5	110.680
H4	C1	C5	110.824	C5	C16	C8	114.922
C5	C16	C17	124.419	H6	C5	H7	106.129
H6	C5	C16	108.480	H7	C5	C16	110.725
C8	C16	C17	120.659	H9	C8	H10	108.203
H9	C8	H11	107.975	H9	C8	C16	111.732
H10	C8	H11	106.884	H10	C8	C16	110.608
H11	C8	C16	111.250	C12	C17	C16	128.402
C12	C17	H18	114.218	H13	C12	H14	106.851
H13	C12	H15	107.983	H13	C12	C17	110.590
H14	C12	H15	107.645	H14	C12	C17	110.241
H15	C12	C17	113.276	C16	C17	H18	117.378

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.475
2	H	0.130
3	H	0.120
4	H	0.132
5	C	-0.331
6	H	0.115
7	H	0.106
8	C	-0.320
9	H	0.104
10	H	0.136
11	H	0.126
12	C	-0.458
13	H	0.126
14	H	0.126
15	H	0.118
16	C	0.441
17	C	-0.287
18	H	0.091

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

	x	y	z	Total
	0.162	-0.156	0.071	0.236
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.252	0.286	0.744
y	0.286	-39.904	-0.671
z	0.744	-0.671	-41.341

Traceless
	x	y	z
x	1.370	0.286	0.744
y	0.286	0.392	-0.671
z	0.744	-0.671	-1.763

Polar
3z²-r²	-3.525
x²-y²	0.652
xy	0.286
xz	0.744
yz	-0.671

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

	x	y	z
x	12.920	0.328	0.410
y	0.328	10.413	-0.047
z	0.410	-0.047	8.768

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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