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	hartrees
Energy at 0K	-196.480282
Energy at 298.15K	-196.490374
Nuclear repulsion energy	170.661349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3034	29.94
2	A'	3137	3006	21.29
3	A'	3137	3006	37.76
4	A'	3130	3000	12.12
5	A'	3055	2927	21.64
6	A'	3035	2908	38.04
7	A'	3021	2895	35.06
8	A'	1765	1692	0.17
9	A'	1516	1453	5.02
10	A'	1500	1437	8.99
11	A'	1483	1421	2.50
12	A'	1425	1365	7.34
13	A'	1417	1358	0.25
14	A'	1379	1322	8.87
15	A'	1338	1282	0.90
16	A'	1321	1266	0.03
17	A'	1152	1104	1.14
18	A'	1103	1057	6.16
19	A'	1037	994	2.72
20	A'	961	921	8.66
21	A'	868	832	0.06
22	A'	584	560	0.96
23	A'	364	349	0.23
24	A'	202	194	0.31
25	A"	3133	3002	32.25
26	A"	3093	2965	24.25
27	A"	3047	2920	21.26
28	A"	1506	1444	6.41
29	A"	1486	1424	6.40
30	A"	1292	1238	0.06
31	A"	1104	1058	1.43
32	A"	1065	1020	0.04
33	A"	1013	971	26.33
34	A"	829	795	3.23
35	A"	710	680	0.62
36	A"	301	288	1.98
37	A"	225	215	0.15
38	A"	201	193	2.45
39	A"	126	121	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-0.725	-1.234	0.000
C2	-0.980	-0.174	0.000
H3	-0.277	1.790	0.000
C4	0.000	0.733	0.000
H5	-2.945	-0.275	0.879
H6	-2.945	-0.275	-0.879
H7	-2.617	1.229	0.000
C8	-2.443	0.148	0.000
H9	1.924	0.967	-0.871
H10	1.924	0.967	0.871
C11	1.479	0.463	0.000
H12	2.978	-1.104	0.000
H13	1.507	-1.526	0.885
H14	1.507	-1.526	-0.885
C15	1.889	-1.006	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0900	3.0560	2.0957	2.5731	2.5731	3.1053	2.2048	3.5517	3.5517	2.7806	3.7052	2.4181	2.4181	2.6231
C2	1.0900		2.0854	1.3350	2.1551	2.1551	2.1556	1.4979	3.2391	3.2391	2.5395	4.0659	2.9656	2.9656	2.9866
H3	3.0560	2.0854		1.0922	3.4861	3.4861	2.4062	2.7173	2.5059	2.5059	2.2004	4.3552	3.8675	3.8675	3.5358
C4	2.0957	1.3350	1.0922		3.2343	3.2343	2.6633	2.5116	2.1249	2.1249	1.5031	3.4992	2.8560	2.8560	2.5670
H5	2.5731	2.1551	3.4861	3.2343		1.7583	1.7724	1.0974	5.3207	5.0247	4.5698	6.0451	4.6241	4.9490	4.9667
H6	2.5731	2.1551	3.4861	3.2343	1.7583		1.7724	1.0974	5.0247	5.3207	4.5698	6.0451	4.9490	4.6241	4.9667
H7	3.1053	2.1556	2.4062	2.6633	1.7724	1.7724		1.0943	4.6310	4.6310	4.1663	6.0618	5.0374	5.0374	5.0289
C8	2.2048	1.4979	2.7173	2.5116	1.0974	1.0974	1.0943		4.5273	4.5273	3.9338	5.5637	4.3800	4.3800	4.4823
H9	3.5517	3.2391	2.5059	2.1249	5.3207	5.0247	4.6310	4.5273		1.7414	1.1002	2.4813	3.0772	2.5276	2.1562
H10	3.5517	3.2391	2.5059	2.1249	5.0247	5.3207	4.6310	4.5273	1.7414		1.1002	2.4813	2.5276	3.0772	2.1562
C11	2.7806	2.5395	2.2004	1.5031	4.5698	4.5698	4.1663	3.9338	1.1002	1.1002		2.1688	2.1770	2.1770	1.5246
H12	3.7052	4.0659	4.3552	3.4992	6.0451	6.0451	6.0618	5.5637	2.4813	2.4813	2.1688		1.7680	1.7680	1.0941
H13	2.4181	2.9656	3.8675	2.8560	4.6241	4.9490	5.0374	4.3800	3.0772	2.5276	2.1770	1.7680		1.7690	1.0950
H14	2.4181	2.9656	3.8675	2.8560	4.9490	4.6241	5.0374	4.3800	2.5276	3.0772	2.1770	1.7680	1.7690		1.0950
C15	2.6231	2.9866	3.5358	2.5670	4.9667	4.9667	5.0289	4.4823	2.1562	2.1562	1.5246	1.0941	1.0950	1.0950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.241	H1	C2	C8	115.961
C2	C4	H3	118.099	C2	C4	C11	126.866
C2	C8	H5	111.340	C2	C8	H6	111.340
C2	C8	H7	111.576	H3	C4	C11	115.034
C4	C2	C8	124.798	C4	C11	H9	108.424
C4	C11	H10	108.424	C4	C11	C15	115.952
H5	C8	H6	106.478	H5	C8	H7	107.940
H6	C8	H7	107.940	H9	C11	H10	104.632
H9	C11	C15	109.402	H10	C11	C15	109.402
C11	C15	H12	110.753	C11	C15	H13	111.353
C11	C15	H14	111.353	H12	C15	H13	107.729
H12	C15	H14	107.729	H13	C15	H14	107.757

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

using model chemistry: B3PW91/6-31G**

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	0.106
2	C	-0.089
3	H	0.100
4	C	-0.093
5	H	0.137
6	H	0.137
7	H	0.131
8	C	-0.426
9	H	0.133
10	H	0.133
11	C	-0.265
12	H	0.126
13	H	0.134
14	H	0.134
15	C	-0.399

	x	y	z	Total
	0.087	0.004	0.000	0.087
CHELPG
AIM
ESP

<r²>	171.512
(<r²>)^1/2	13.096

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

using model chemistry: B3PW91/6-31G**

States and conformations

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