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	hartrees
Energy at 0K	-196.320929
Energy at 298.15K	-196.331048
HF Energy	-196.320929
Nuclear repulsion energy	170.819702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3030	29.68
2	A'	3145	3003	25.67
3	A'	3144	3002	31.99
4	A'	3138	2996	12.63
5	A'	3060	2922	24.21
6	A'	3045	2907	39.70
7	A'	3032	2895	34.02
8	A'	1763	1683	0.10
9	A'	1509	1441	7.04
10	A'	1493	1426	13.62
11	A'	1476	1409	4.63
12	A'	1422	1358	10.72
13	A'	1413	1349	0.11
14	A'	1378	1316	6.00
15	A'	1335	1275	0.91
16	A'	1319	1260	0.01
17	A'	1154	1102	0.67
18	A'	1109	1059	7.32
19	A'	1036	989	2.70
20	A'	963	920	9.76
21	A'	872	833	0.02
22	A'	586	559	0.87
23	A'	366	350	0.28
24	A'	205	195	0.36
25	A"	3139	2997	31.72
26	A"	3106	2965	18.30
27	A"	3059	2921	15.38
28	A"	1501	1433	9.43
29	A"	1480	1413	8.75
30	A"	1289	1231	0.36
31	A"	1103	1053	2.55
32	A"	1065	1017	0.55
33	A"	1006	960	40.94
34	A"	832	794	2.47
35	A"	712	680	0.58
36	A"	303	289	2.27
37	A"	226	216	0.37
38	A"	202	193	3.73
39	A"	128	122	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-0.757	-1.203	0.000
C2	-0.986	-0.187	0.000
H3	-0.286	1.727	0.000
C4	0.000	0.722	0.000
H5	-2.913	-0.204	0.885
H6	-2.913	-0.204	-0.885
H7	-2.506	1.288	0.000
C8	-2.405	0.204	0.000
H9	1.893	0.927	-0.875
H10	1.893	0.927	0.875
C11	1.457	0.444	0.000
H12	2.965	-1.108	0.000
H13	1.490	-1.540	0.877
H14	1.490	-1.540	-0.877
C15	1.875	-1.028	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0412	2.9673	2.0680	2.5350	2.5350	3.0428	2.1664	3.5101	3.5101	2.7593	3.7231	2.4357	2.4357	2.6378
C2	1.0412		2.0379	1.3408	2.1203	2.1203	2.1175	1.4719	3.2080	3.2080	2.5228	4.0567	2.9546	2.9546	2.9818
H3	2.9673	2.0379		1.0450	3.3783	3.3783	2.2629	2.6099	2.4803	2.4803	2.1635	4.3134	3.8203	3.8203	3.5010
C4	2.0680	1.3408	1.0450		3.1818	3.1818	2.5687	2.4602	2.0952	2.0952	1.4828	3.4842	2.8468	2.8468	2.5643
H5	2.5350	2.1203	3.3783	3.1818		1.7700	1.7817	1.0988	5.2409	4.9365	4.5049	6.0120	4.6007	4.9266	4.9377
H6	2.5350	2.1203	3.3783	3.1818	1.7700		1.7817	1.0988	4.9365	5.2409	4.5049	6.0120	4.9266	4.6007	4.9377
H7	3.0428	2.1175	2.2629	2.5687	1.7817	1.7817		1.0885	4.4989	4.4989	4.0509	5.9721	4.9727	4.9727	4.9547
C8	2.1664	1.4719	2.6099	2.4602	1.0988	1.0988	1.0885		4.4450	4.4450	3.8692	5.5278	4.3566	4.3566	4.4535
H9	3.5101	3.2080	2.4803	2.0952	5.2409	4.9365	4.4989	4.4450		1.7501	1.0901	2.4610	3.0522	2.4991	2.1413
H10	3.5101	3.2080	2.4803	2.0952	4.9365	5.2409	4.4989	4.4450	1.7501		1.0901	2.4610	2.4991	3.0522	2.1413
C11	2.7593	2.5228	2.1635	1.4828	4.5049	4.5049	4.0509	3.8692	1.0901	1.0901		2.1647	2.1698	2.1698	1.5304
H12	3.7231	4.0567	4.3134	3.4842	6.0120	6.0120	5.9721	5.5278	2.4610	2.4610	2.1647		1.7694	1.7694	1.0929
H13	2.4357	2.9546	3.8203	2.8468	4.6007	4.9266	4.9727	4.3566	3.0522	2.4991	2.1698	1.7694		1.7546	1.0863
H14	2.4357	2.9546	3.8203	2.8468	4.9266	4.6007	4.9727	4.3566	2.4991	3.0522	2.1698	1.7694	1.7546		1.0863
C15	2.6378	2.9818	3.5010	2.5643	4.9377	4.9377	4.9547	4.4535	2.1413	2.1413	1.5304	1.0929	1.0863	1.0863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.976	H1	C2	C8	118.082
C2	C4	H3	116.795	C2	C4	C11	126.555
C2	C8	H5	110.295	C2	C8	H6	110.295
C2	C8	H7	110.693	H3	C4	C11	116.650
C4	C2	C8	121.942	C4	C11	H9	108.071
C4	C11	H10	108.071	C4	C11	C15	116.637
H5	C8	H6	107.305	H5	C8	H7	109.088
H6	C8	H7	109.088	H9	C11	H10	106.788
H9	C11	C15	108.430	H10	C11	C15	108.430
C11	C15	H12	110.097	C11	C15	H13	110.892
C11	C15	H14	110.892	H12	C15	H13	108.576
H12	C15	H14	108.576	H13	C15	H14	107.724

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.129
3	H	0.140
4	C	0.044
5	H	0.171
6	H	0.171
7	H	0.167
8	C	-0.829
9	H	0.169
10	H	0.169
11	C	-0.376
12	H	0.165
13	H	0.172
14	H	0.172
15	C	-0.607

	x	y	z	Total
	0.108	0.009	0.000	0.108
CHELPG
AIM
ESP

	x	y	z
x	11.272	0.709	0.000
y	0.709	8.691	0.000
z	0.000	0.000	7.038

<r²>	171.593
(<r²>)^1/2	13.099

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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