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	hartrees
Energy at 0K	-195.436181
Energy at 298.15K	-195.446248
Nuclear repulsion energy	171.760335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3027	15.24
2	A'	3082	3025	28.25
3	A'	3064	3007	3.91
4	A'	3060	3003	20.71
5	A'	2988	2932	15.99
6	A'	2968	2913	27.42
7	A'	2951	2896	23.84
8	A'	1743	1710	0.12
9	A'	1453	1426	8.73
10	A'	1433	1406	12.19
11	A'	1414	1388	5.62
12	A'	1366	1341	12.75
13	A'	1353	1328	0.40
14	A'	1325	1300	3.65
15	A'	1279	1255	1.49
16	A'	1265	1242	0.44
17	A'	1133	1111	0.30
18	A'	1104	1083	9.67
19	A'	997	978	5.67
20	A'	948	930	10.57
21	A'	867	851	0.92
22	A'	575	564	2.01
23	A'	359	353	0.25
24	A'	211	207	0.38
25	A"	3067	3010	18.10
26	A"	3033	2976	12.85
27	A"	2979	2923	13.07
28	A"	1438	1411	9.62
29	A"	1418	1392	8.75
30	A"	1234	1211	0.00
31	A"	1058	1038	0.87
32	A"	1018	999	0.22
33	A"	968	950	25.49
34	A"	799	784	4.67
35	A"	685	672	0.97
36	A"	308	302	2.34
37	A"	240	236	0.01
38	A"	203	199	3.47
39	A"	144	141	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-0.656	-1.246	0.000
C2	-0.955	-0.188	0.000
H3	-0.310	1.802	0.000
C4	0.000	0.745	0.000
H5	-2.912	-0.341	0.883
H6	-2.912	-0.341	-0.883
H7	-2.608	1.180	0.000
C8	-2.409	0.095	0.000
H9	1.917	0.998	-0.875
H10	1.917	0.998	0.875
C11	1.464	0.488	0.000
H12	2.946	-1.097	0.000
H13	1.452	-1.488	0.888
H14	1.452	-1.488	-0.888
C15	1.853	-0.970	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.1003	3.0679	2.0965	2.5865	2.5865	3.1142	2.2080	3.5244	3.5244	2.7392	3.6050	2.2998	2.2998	2.5233
C2	1.1003		2.0917	1.3350	2.1520	2.1520	2.1450	1.4814	3.2282	3.2282	2.5122	4.0062	2.8764	2.8764	2.9147
H3	3.0679	2.0917		1.1015	3.4845	3.4845	2.3807	2.7060	2.5239	2.5239	2.2075	4.3598	3.8360	3.8360	3.5155
C4	2.0965	1.3350	1.1015		3.2306	3.2306	2.6438	2.4955	2.1223	2.1223	1.4866	3.4749	2.8075	2.8075	2.5244
H5	2.5865	2.1520	3.4845	3.2306		1.7660	1.7845	1.1054	5.3103	5.0110	4.5406	5.9724	4.5119	4.8472	4.8861
H6	2.5865	2.1520	3.4845	3.2306	1.7660		1.7845	1.1054	5.0110	5.3103	4.5406	5.9724	4.8472	4.5119	4.8861
H7	3.1142	2.1450	2.3807	2.6438	1.7845	1.7845		1.1029	4.6122	4.6122	4.1304	6.0028	4.9383	4.9383	4.9514
C8	2.2080	1.4814	2.7060	2.4955	1.1054	1.1054	1.1029		4.5055	4.5055	3.8936	5.4868	4.2666	4.2666	4.3930
H9	3.5244	3.2282	2.5239	2.1223	5.3103	5.0110	4.6122	4.5055		1.7494	1.1090	2.4930	3.0829	2.5290	2.1545
H10	3.5244	3.2282	2.5239	2.1223	5.0110	5.3103	4.6122	4.5055	1.7494		1.1090	2.4930	2.5290	3.0829	2.1545
C11	2.7392	2.5122	2.2075	1.4866	4.5406	4.5406	4.1304	3.8936	1.1090	1.1090		2.1704	2.1666	2.1666	1.5090
H12	3.6050	4.0062	4.3598	3.4749	5.9724	5.9724	6.0028	5.4868	2.4930	2.4930	2.1704		1.7818	1.7818	1.1012
H13	2.2998	2.8764	3.8360	2.8075	4.5119	4.8472	4.9383	4.2666	3.0829	2.5290	2.1666	1.7818		1.7769	1.1036
H14	2.2998	2.8764	3.8360	2.8075	4.8472	4.5119	4.9383	4.2666	2.5290	3.0829	2.1666	1.7818	1.7769		1.1036
C15	2.5233	2.9147	3.5155	2.5244	4.8861	4.8861	4.9514	4.3930	2.1545	2.1545	1.5090	1.1012	1.1036	1.1036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	118.509	H1	C2	C8	116.805
C2	C4	H3	117.980	C2	C4	C11	125.746
C2	C8	H5	111.770	C2	C8	H6	111.770
C2	C8	H7	111.363	H3	C4	C11	116.275
C4	C2	C8	124.687	C4	C11	H9	108.831
C4	C11	H10	108.831	C4	C11	C15	114.851
H5	C8	H6	106.031	H5	C8	H7	107.820
H6	C8	H7	107.820	H9	C11	H10	104.126
H9	C11	C15	109.824	H10	C11	C15	109.824
C11	C15	H12	111.556	C11	C15	H13	111.101
C11	C15	H14	111.101	H12	C15	H13	107.834
H12	C15	H14	107.834	H13	C15	H14	107.225

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

using model chemistry: LSDA/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	0.095
2	C	-0.059
3	H	0.094
4	C	-0.078
5	H	0.150
6	H	0.150
7	H	0.140
8	C	-0.479
9	H	0.142
10	H	0.142
11	C	-0.288
12	H	0.135
13	H	0.146
14	H	0.146
15	C	-0.436

	x	y	z
x	10.949	0.646	0.000
y	0.646	8.164	0.000
z	0.000	0.000	5.940

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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