CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-235.700151
Energy at 298.15K	-235.711994
HF Energy	-235.700151
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	3031	51.10
2	A	3083	3023	43.26
3	A	3070	3009	44.90
4	A	3066	3006	12.49
5	A	3064	3004	41.39
6	A	3023	2964	34.95
7	A	3016	2957	18.33
8	A	3014	2955	30.43
9	A	2991	2932	37.78
10	A	2977	2919	26.00
11	A	2970	2912	61.50
12	A	2954	2896	44.70
13	A	1711	1677	1.42
14	A	1511	1482	1.68
15	A	1506	1476	7.28
16	A	1500	1470	3.80
17	A	1491	1462	8.55
18	A	1490	1461	3.75
19	A	1485	1455	3.03
20	A	1477	1448	0.61
21	A	1418	1390	3.00
22	A	1413	1385	0.77
23	A	1403	1375	0.51
24	A	1372	1345	2.49
25	A	1341	1315	7.11
26	A	1277	1252	0.18
27	A	1220	1196	4.98
28	A	1132	1110	6.40
29	A	1086	1065	9.05
30	A	1079	1058	0.46
31	A	1046	1025	0.50
32	A	1037	1016	0.48
33	A	1001	981	3.76
34	A	981	962	7.12
35	A	920	901	1.43
36	A	833	816	11.43
37	A	785	770	1.77
38	A	745	730	1.73
39	A	544	533	3.92
40	A	484	475	2.52
41	A	399	391	0.44
42	A	312	306	0.46
43	A	305	299	0.40
44	A	236	231	0.08
45	A	187	183	0.85
46	A	123	121	0.09
47	A	104	102	0.87
48	A	52	51	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35659.6 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 34960.6 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 B97D3/6-31G*

A	B	C
0.20555	0.06683	0.05667

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.539	-0.331	0.253
H2	-2.853	-0.818	1.192
H3	-3.240	-0.674	-0.525
H4	-2.681	0.750	0.379
C5	-0.078	1.598	-0.064
H6	-1.093	2.002	0.024
H7	0.409	2.093	-0.921
H8	0.481	1.909	0.834
C9	2.350	-0.332	0.551
H10	1.993	-0.800	1.481
H11	2.555	0.727	0.764
C12	1.307	-0.494	-0.572
H13	1.698	-0.012	-1.487
H14	1.194	-1.564	-0.806
C15	-1.124	-0.707	-0.095
H16	-0.966	-1.781	-0.246
C17	-0.050	0.096	-0.234
H18	3.303	-0.806	0.272

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.1034	1.1031	1.0974	3.1428	2.7534	3.9927	3.8040	4.8977	4.7181	5.2276	3.9365	4.5909	4.0711	1.5044	2.1969	2.5717	5.8605
H2	1.1034		1.7664	1.7747	3.8879	3.5227	4.8557	4.3218	5.2648	4.8545	5.6409	4.5303	5.3419	4.5746	2.1581	2.5610	3.2753	6.2241
H3	1.1031	1.7664		1.7774	3.9217	3.4746	4.5971	4.7296	5.7034	5.6059	6.1005	4.5510	5.0743	4.5311	2.1596	2.5446	3.2951	6.5926
H4	1.0974	1.7747	1.7774		2.7734	2.0525	3.6111	3.3979	5.1489	5.0460	5.2505	4.2843	4.8200	4.6660	2.1843	3.1207	2.7795	6.1835
C5	3.1428	3.8879	3.9217	2.7734		1.0964	1.1027	1.1023	3.1619	3.5247	2.8943	2.5598	2.7871	3.4880	2.5319	3.4988	1.5116	4.1616
H6	2.7534	3.5227	3.4746	2.0525	1.0964		1.7772	1.7723	4.1929	4.4153	3.9351	3.5136	3.7584	4.3167	2.7116	3.7946	2.1876	5.2219
H7	3.9927	4.8557	4.5971	3.6111	1.1027	1.7772		1.7659	3.4370	4.0795	3.0512	2.7602	2.5315	3.7416	3.2975	4.1657	2.1605	4.2657
H8	3.8040	4.3218	4.7296	3.3979	1.1023	1.7723	1.7659		2.9328	3.1699	2.3895	2.9052	3.2497	3.9074	3.2072	4.1088	2.1705	3.9569
C9	4.8977	5.2648	5.7034	5.1489	3.1619	4.1929	3.4370	2.9328		1.1000	1.0995	1.5419	2.1639	2.1677	3.5538	3.7058	2.5612	1.1002
H10	4.7181	4.8545	5.6059	5.0460	3.5247	4.4153	4.0795	3.1699	1.1000		1.7780	2.1862	3.0846	2.5403	3.4940	3.5638	2.8136	1.7823
H11	5.2276	5.6409	6.1005	5.2505	2.8943	3.9351	3.0512	2.3895	1.0995	1.7780		2.1991	2.5195	3.0935	4.0416	4.4398	2.8603	1.7751
C12	3.9365	4.5303	4.5510	4.2843	2.5598	3.5136	2.7602	2.9052	1.5419	2.1862	2.1991		1.1053	1.1010	2.4868	2.6323	1.5178	2.1893
H13	4.5909	5.3419	5.0743	4.8200	2.7871	3.7584	2.5315	3.2497	2.1639	3.0846	2.5195	1.1053		1.7684	3.2226	3.4302	2.1529	2.5099
H14	4.0711	4.5746	4.5311	4.6660	3.4880	4.3167	3.7416	3.9074	2.1677	2.5403	3.0935	1.1010	1.7684		2.5717	2.2417	2.1519	2.4869
C15	1.5044	2.1581	2.1596	2.1843	2.5319	2.7116	3.2975	3.2072	3.5538	3.4940	4.0416	2.4868	3.2226	2.5717		1.0961	1.3488	4.4432
H16	2.1969	2.5610	2.5446	3.1207	3.4988	3.7946	4.1657	4.1088	3.7058	3.5638	4.4398	2.6323	3.4302	2.2417	1.0961		2.0891	4.4092
C17	2.5717	3.2753	3.2951	2.7795	1.5116	2.1876	2.1605	2.1705	2.5612	2.8136	2.8603	1.5178	2.1529	2.1519	1.3488	2.0891		3.5085
H18	5.8605	6.2241	6.5926	6.1835	4.1616	5.2219	4.2657	3.9569	1.1002	1.7823	1.7751	2.1893	2.5099	2.4869	4.4432	4.4092	3.5085

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	114.382	C1	C15	C17	128.665
H2	C1	H3	106.427	H2	C1	H4	107.536
H2	C1	C15	110.772	H3	C1	H4	107.716
H3	C1	C15	110.863	H4	C1	C15	113.221
C5	C17	C12	115.413	C5	C17	C15	124.421
H6	C5	H7	107.784	H6	C5	H8	107.423
H6	C5	C17	113.133	H7	C5	H8	106.467
H7	C5	C17	110.420	H8	C5	C17	111.313
C9	C12	H13	108.593	C9	C12	H14	108.958
C9	C12	C17	113.858	H10	C9	H11	107.852
H10	C9	C12	110.530	H10	C9	H18	108.131
H11	C9	C12	111.757	H11	C9	H18	107.498
C12	C9	H18	110.921	C12	C17	C15	120.166
H13	C12	H14	106.411	H13	C12	C17	109.337
H14	C12	C17	109.416	H16	C15	C17	116.953

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.500
2	H	0.158
3	H	0.157
4	H	0.155
5	C	-0.532
6	H	0.157
7	H	0.153
8	H	0.161
9	C	-0.455
10	H	0.152
11	H	0.150
12	C	-0.329
13	H	0.138
14	H	0.142
15	C	-0.167
16	H	0.116
17	C	0.196
18	H	0.147

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

	x	y	z	Total
	0.030	0.165	0.054	0.176
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.501	0.223	-0.625
y	0.223	-38.469	0.075
z	-0.625	0.075	-40.445

Traceless
	x	y	z
x	0.956	0.223	-0.625
y	0.223	1.005	0.075
z	-0.625	0.075	-1.960

Polar
3z²-r²	-3.921
x²-y²	-0.033
xy	0.223
xz	-0.625
yz	0.075

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

	x	y	z
x	12.616	1.024	-0.492
y	1.024	9.730	0.012
z	-0.492	0.012	7.408

<r²> (average value of r²) Å²

<r²>	224.256
(<r²>)^1/2	14.975

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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