CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.790332
Energy at 298.15K	-235.802182
HF Energy	-235.790332
Nuclear repulsion energy	236.852249

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3028	47.53
2	A	3068	3021	35.26
3	A	3052	3005	8.70
4	A	3050	3003	35.53
5	A	3044	2997	42.84
6	A	3009	2963	25.51
7	A	3003	2957	14.96
8	A	2998	2952	24.20
9	A	2978	2932	38.89
10	A	2968	2922	28.84
11	A	2961	2915	57.63
12	A	2944	2899	39.85
13	A	1687	1661	2.26
14	A	1479	1456	2.57
15	A	1473	1450	8.00
16	A	1468	1446	4.50
17	A	1460	1437	8.63
18	A	1458	1435	6.03
19	A	1453	1430	4.24
20	A	1446	1423	0.58
21	A	1387	1365	3.55
22	A	1385	1364	2.06
23	A	1375	1354	1.08
24	A	1351	1330	2.26
25	A	1321	1301	4.40
26	A	1261	1242	0.15
27	A	1208	1190	3.43
28	A	1118	1101	7.51
29	A	1073	1057	7.73
30	A	1066	1050	0.19
31	A	1037	1021	1.23
32	A	1019	1004	1.35
33	A	987	972	4.04
34	A	969	954	7.52
35	A	909	895	1.97
36	A	826	814	11.49
37	A	778	766	1.46
38	A	740	728	1.48
39	A	543	534	4.51
40	A	483	476	3.29
41	A	396	390	0.38
42	A	312	307	0.50
43	A	301	296	0.32
44	A	228	225	0.16
45	A	182	179	1.11
46	A	117	115	0.08
47	A	99	98	0.82
48	A	59	58	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35298.4 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 34758.4 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/aug-cc-pVTZ

A	B	C
0.20830	0.06721	0.05702

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.531	-0.323	0.253
H2	-2.849	-0.807	1.186
H3	-3.228	-0.662	-0.525
H4	-2.666	0.754	0.377
C5	-0.079	1.587	-0.069
H6	-1.091	1.990	-0.006
H7	0.427	2.072	-0.914
H8	0.458	1.898	0.836
C9	2.349	-0.320	0.546
H10	2.001	-0.772	1.481
H11	2.555	0.737	0.739
C12	1.301	-0.501	-0.565
H13	1.680	-0.032	-1.485
H14	1.185	-1.569	-0.781
C15	-1.122	-0.706	-0.090
H16	-0.965	-1.777	-0.237
C17	-0.051	0.090	-0.231
H18	3.295	-0.796	0.267

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.0982	1.0980	1.0924	3.1251	2.7371	3.9808	3.7695	4.8884	4.7169	5.2177	3.9217	4.5647	4.0529	1.4996	2.1917	2.5601	5.8450
H2	1.0982		1.7582	1.7669	3.8704	3.5119	4.8403	4.2867	5.2594	4.8591	5.6376	4.5140	5.3147	4.5519	2.1493	2.5521	3.2617	6.2120
H3	1.0980	1.7582		1.7702	3.8972	3.4457	4.5814	4.6902	5.6891	5.6020	6.0826	4.5320	5.0410	4.5126	2.1510	2.5390	3.2784	6.5726
H4	1.0924	1.7669	1.7702		2.7549	2.0390	3.6019	3.3590	5.1314	5.0328	5.2335	4.2658	4.7934	4.6439	2.1758	3.1100	2.7659	6.1603
C5	3.1251	3.8704	3.8972	2.7549		1.0912	1.0976	1.0973	3.1478	3.5062	2.8827	2.5512	2.7789	3.4734	2.5201	3.4828	1.5066	4.1444
H6	2.7371	3.5119	3.4457	2.0390	1.0912		1.7707	1.7653	4.1800	4.4045	3.9261	3.4981	3.7359	4.2949	2.6982	3.7759	2.1780	5.2032
H7	3.9808	4.8403	4.5814	3.6019	1.0976	1.7707		1.7588	3.3980	4.0374	3.0067	2.7395	2.5150	3.7212	3.2862	4.1483	2.1506	4.2247
H8	3.7695	4.2867	4.6902	3.3590	1.0973	1.7653	1.7588		2.9293	3.1506	2.3987	2.9031	3.2571	3.8941	3.1844	4.0844	2.1606	3.9536
C9	4.8884	5.2594	5.6891	5.1314	3.1478	4.1800	3.3980	2.9293		1.0953	1.0944	1.5376	2.1573	2.1619	3.5497	3.7035	2.5552	1.0951
H10	4.7169	4.8591	5.6020	5.0328	3.5062	4.4045	4.0374	3.1506	1.0953		1.7705	2.1793	3.0738	2.5335	3.4968	3.5722	2.8076	1.7740
H11	5.2177	5.6376	6.0826	5.2335	2.8827	3.9261	3.0067	2.3987	1.0944	1.7705		2.1918	2.5105	3.0828	4.0362	4.4341	2.8545	1.7667
C12	3.9217	4.5140	4.5320	4.2658	2.5512	3.4981	2.7395	2.9031	1.5376	2.1793	2.1918		1.1003	1.0958	2.4775	2.6209	1.5123	2.1811
H13	4.5647	5.3147	5.0410	4.7934	2.7789	3.7359	2.5150	3.2571	2.1573	3.0738	2.5105	1.1003		1.7612	3.2022	3.4056	2.1413	2.5027
H14	4.0529	4.5519	4.5126	4.6439	3.4734	4.2949	3.7212	3.8941	2.1619	2.5335	3.0828	1.0958	1.7612		2.5580	2.2275	2.1402	2.4797
C15	1.4996	2.1493	2.1510	2.1758	2.5201	2.6982	3.2862	3.1844	3.5497	3.4968	4.0362	2.4775	3.2022	2.5580		1.0914	1.3422	4.4325
H16	2.1917	2.5521	2.5390	3.1100	3.4828	3.7759	4.1483	4.0844	3.7035	3.5722	4.4341	2.6209	3.4056	2.2275	1.0914		2.0782	4.4005
C17	2.5601	3.2617	3.2784	2.7659	1.5066	2.1780	2.1506	2.1606	2.5552	2.8076	2.8545	1.5123	2.1413	2.1402	1.3422	2.0782		3.4968
H18	5.8450	6.2120	6.5726	6.1603	4.1444	5.2032	4.2247	3.9536	1.0951	1.7740	1.7667	2.1811	2.5027	2.4797	4.4325	4.4005	3.4968

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	114.615	C1	C15	C17	128.467
H2	C1	H3	106.369	H2	C1	H4	107.532
H2	C1	C15	110.707	H3	C1	H4	107.838
H3	C1	C15	110.857	H4	C1	C15	113.233
C5	C17	C12	115.363	C5	C17	C15	124.315
H6	C5	H7	107.994	H6	C5	H8	107.541
H6	C5	C17	112.975	H7	C5	H8	106.518
H7	C5	C17	110.360	H8	C5	C17	111.177
C9	C12	H13	108.604	C9	C12	H14	109.213
C9	C12	C17	113.815	H10	C9	H11	107.908
H10	C9	C12	110.608	H10	C9	H18	108.169
H11	C9	C12	111.664	H11	C9	H18	107.584
C12	C9	H18	110.765	C12	C17	C15	120.320
H13	C12	H14	106.636	H13	C12	C17	109.073
H14	C12	C17	109.252	H16	C15	C17	116.917

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.507
2	H	0.110
3	H	0.115
4	H	0.232
5	C	-0.611
6	H	0.129
7	H	0.139
8	H	0.131
9	C	-0.546
10	H	0.158
11	H	0.172
12	C	-0.098
13	H	0.098
14	H	0.046
15	C	-0.647
16	H	-0.017
17	C	1.009
18	H	0.088

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

	x	y	z	Total
	0.033	0.179	0.030	0.184
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.635	0.169	-0.664
y	0.169	-39.452	0.033
z	-0.664	0.033	-41.399

Traceless
	x	y	z
x	0.790	0.169	-0.664
y	0.169	1.065	0.033
z	-0.664	0.033	-1.855

Polar
3z²-r²	-3.711
x²-y²	-0.183
xy	0.169
xz	-0.664
yz	0.033

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

	x	y	z
x	14.893	0.916	-0.318
y	0.916	11.598	0.007
z	-0.318	0.007	9.664

<r²> (average value of r²) Å²

<r²>	223.483
(<r²>)^1/2	14.949

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

using model chemistry: B97D3/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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