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	hartrees
Energy at 0K	-196.424447
Energy at 298.15K	-196.434578
HF Energy	-196.424447
Nuclear repulsion energy	171.011577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3030	21.90
2	A'	3172	3004	23.31
3	A'	3161	2993	28.16
4	A'	3152	2985	13.40
5	A'	3077	2914	17.88
6	A'	3064	2901	28.77
7	A'	3055	2893	27.58
8	A'	1792	1697	0.11
9	A'	1540	1458	4.92
10	A'	1524	1443	8.29
11	A'	1508	1428	1.78
12	A'	1445	1369	6.86
13	A'	1436	1360	0.64
14	A'	1398	1324	7.65
15	A'	1351	1279	0.93
16	A'	1335	1264	0.22
17	A'	1164	1102	0.80
18	A'	1115	1056	4.90
19	A'	1045	989	2.69
20	A'	969	918	6.27
21	A'	881	835	0.08
22	A'	582	551	0.77
23	A'	370	350	0.16
24	A'	221	209	0.29
25	A"	3153	2986	27.68
26	A"	3125	2959	19.40
27	A"	3083	2920	17.29
28	A"	1529	1448	6.54
29	A"	1510	1430	6.32
30	A"	1305	1236	0.16
31	A"	1117	1058	1.67
32	A"	1081	1024	0.59
33	A"	1028	973	25.17
34	A"	837	793	2.03
35	A"	718	680	0.52
36	A"	307	291	1.70
37	A"	230	218	0.57
38	A"	193	183	1.90
39	A"	123	116	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	-0.764	-1.202	0.000
C2	-0.986	-0.186	0.000
H3	-0.285	1.724	0.000
C4	0.000	0.719	0.000
H5	-2.915	-0.190	0.885
H6	-2.915	-0.190	-0.885
H7	-2.498	1.298	0.000
C8	-2.405	0.214	0.000
H9	1.895	0.921	-0.875
H10	1.895	0.921	0.875
C11	1.459	0.440	0.000
H12	2.963	-1.117	0.000
H13	1.487	-1.543	0.877
H14	1.487	-1.543	-0.877
C15	1.874	-1.034	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0403	2.9652	2.0676	2.5361	2.5361	3.0426	2.1674	3.5136	3.5136	2.7639	3.7282	2.4399	2.4399	2.6434
C2	1.0403		2.0348	1.3386	2.1216	2.1216	2.1181	1.4738	3.2084	3.2084	2.5240	4.0577	2.9546	2.9546	2.9832
H3	2.9652	2.0348		1.0445	3.3711	3.3711	2.2534	2.6029	2.4823	2.4823	2.1649	4.3148	3.8189	3.8189	3.5020
C4	2.0676	1.3386	1.0445		3.1788	3.1788	2.5638	2.4573	2.0971	2.0971	1.4850	3.4856	2.8459	2.8459	2.5658
H5	2.5361	2.1216	3.3711	3.1788		1.7698	1.7812	1.0984	5.2408	4.9365	4.5063	6.0157	4.6049	4.9305	4.9421
H6	2.5361	2.1216	3.3711	3.1788	1.7698		1.7812	1.0984	4.9365	5.2408	4.5063	6.0157	4.9305	4.6049	4.9421
H7	3.0426	2.1181	2.2534	2.5638	1.7812	1.7812		1.0882	4.4948	4.4948	4.0481	5.9708	4.9720	4.9720	4.9545
C8	2.1674	1.4738	2.6029	2.4573	1.0984	1.0984	1.0882		4.4447	4.4447	3.8701	5.5304	4.3594	4.3594	4.4569
H9	3.5136	3.2084	2.4823	2.0971	5.2408	4.9365	4.4948	4.4447		1.7498	1.0895	2.4614	3.0512	2.4981	2.1417
H10	3.5136	3.2084	2.4823	2.0971	4.9365	5.2408	4.4948	4.4447	1.7498		1.0895	2.4614	2.4981	3.0512	2.1417
C11	2.7639	2.5240	2.1649	1.4850	4.5063	4.5063	4.0481	3.8701	1.0895	1.0895		2.1652	2.1693	2.1693	1.5314
H12	3.7282	4.0577	4.3148	3.4856	6.0157	6.0157	5.9708	5.5304	2.4614	2.4614	2.1652		1.7693	1.7693	1.0924
H13	2.4399	2.9546	3.8189	2.8459	4.6049	4.9305	4.9720	4.3594	3.0512	2.4981	2.1693	1.7693		1.7542	1.0858
H14	2.4399	2.9546	3.8189	2.8459	4.9305	4.6049	4.9720	4.3594	2.4981	3.0512	2.1693	1.7693	1.7542		1.0858
C15	2.6434	2.9832	3.5020	2.5658	4.9421	4.9421	4.9545	4.4569	2.1417	2.1417	1.5314	1.0924	1.0858	1.0858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.199	H1	C2	C8	118.082
C2	C4	H3	116.721	C2	C4	C11	126.653
C2	C8	H5	110.294	C2	C8	H6	110.294
C2	C8	H7	110.633	H3	C4	C11	116.626
C4	C2	C8	121.718	C4	C11	H9	108.105
C4	C11	H10	108.105	C4	C11	C15	116.544
H5	C8	H6	107.351	H5	C8	H7	109.098
H6	C8	H7	109.098	H9	C11	H10	106.842
H9	C11	C15	108.422	H10	C11	C15	108.422
C11	C15	H12	110.092	C11	C15	H13	110.813
C11	C15	H14	110.813	H12	C15	H13	108.639
H12	C15	H14	108.639	H13	C15	H14	107.767

All results from a given calculation for C₅H₁₀ (2-Pentene, (E)-)

using model chemistry: M06-2X/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.144
2	C	-0.123
3	H	0.138
4	C	-0.132
5	H	0.168
6	H	0.168
7	H	0.164
8	C	-0.522
9	H	0.163
10	H	0.163
11	C	-0.328
12	H	0.161
13	H	0.162
14	H	0.162
15	C	-0.488

	x	y	z	Total
	0.074	0.008	0.000	0.074
CHELPG
AIM
ESP

	x	y	z
x	10.140	0.678	0.000
y	0.678	7.806	0.000
z	0.000	0.000	5.724

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10 (2-Pentene, (E)-)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀ (2-Pentene, (E)-)