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	hartrees
Energy at 0K	-196.491940
Energy at 298.15K	-196.502045
HF Energy	-196.491940
Nuclear repulsion energy	170.655795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3025	28.92
2	A'	3148	2999	26.14
3	A'	3147	2998	40.60
4	A'	3143	2994	12.27
5	A'	3064	2919	25.27
6	A'	3052	2908	40.83
7	A'	3044	2900	37.69
8	A'	1776	1692	0.11
9	A'	1520	1448	6.72
10	A'	1509	1437	13.02
11	A'	1495	1424	4.33
12	A'	1438	1370	7.78
13	A'	1428	1361	2.99
14	A'	1393	1327	5.98
15	A'	1343	1280	0.89
16	A'	1320	1257	0.03
17	A'	1157	1103	0.81
18	A'	1104	1051	6.14
19	A'	1047	997	2.46
20	A'	965	919	9.20
21	A'	874	833	0.00
22	A'	589	561	0.72
23	A'	375	358	0.27
24	A'	206	197	0.26
25	A"	3142	2993	36.91
26	A"	3117	2969	20.97
27	A"	3075	2929	16.43
28	A"	1503	1432	9.25
29	A"	1486	1416	8.52
30	A"	1303	1242	0.36
31	A"	1114	1061	2.22
32	A"	1076	1025	0.36
33	A"	1002	954	41.99
34	A"	839	799	2.39
35	A"	716	682	0.43
36	A"	293	279	2.92
37	A"	213	203	0.50
38	A"	196	187	2.70
39	A"	115	110	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-0.727	-1.232	0.000
C2	-0.979	-0.172	0.000
H3	-0.278	1.789	0.000
C4	0.000	0.734	0.000
H5	-2.943	-0.265	0.880
H6	-2.943	-0.265	-0.880
H7	-2.612	1.238	0.000
C8	-2.444	0.157	0.000
H9	1.925	0.959	-0.872
H10	1.925	0.959	0.872
C11	1.481	0.460	0.000
H12	2.976	-1.113	0.000
H13	1.503	-1.530	0.885
H14	1.503	-1.530	-0.885
C15	1.887	-1.013	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0892	3.0543	2.0958	2.5725	2.5725	3.1068	2.2082	3.5486	3.5486	2.7820	3.7050	2.4178	2.4178	2.6232
C2	1.0892		2.0830	1.3338	2.1539	2.1539	2.1576	1.5017	3.2360	3.2360	2.5402	4.0654	2.9641	2.9641	2.9866
H3	3.0543	2.0830		1.0914	3.4782	3.4782	2.3988	2.7130	2.5102	2.5102	2.2049	4.3600	3.8689	3.8689	3.5407
C4	2.0958	1.3338	1.0914		3.2298	3.2298	2.6603	2.5115	2.1252	2.1252	1.5066	3.5026	2.8575	2.8575	2.5711
H5	2.5725	2.1539	3.4782	3.2298		1.7608	1.7729	1.0960	5.3161	5.0189	4.5686	6.0435	4.6217	4.9476	4.9656
H6	2.5725	2.1539	3.4782	3.2298	1.7608		1.7729	1.0960	5.0189	5.3161	4.5686	6.0435	4.9476	4.6217	4.9656
H7	3.1068	2.1576	2.3988	2.6603	1.7729	1.7729		1.0942	4.6285	4.6285	4.1669	6.0626	5.0375	5.0375	5.0306
C8	2.2082	1.5017	2.7130	2.5115	1.0960	1.0960	1.0942		4.5270	4.5270	3.9374	5.5670	4.3826	4.3826	4.4862
H9	3.5486	3.2360	2.5102	2.1252	5.3161	5.0189	4.6285	4.5270		1.7448	1.0985	2.4818	3.0758	2.5240	2.1563
H10	3.5486	3.2360	2.5102	2.1252	5.0189	5.3161	4.6285	4.5270	1.7448		1.0985	2.4818	2.5240	3.0758	2.1563
C11	2.7820	2.5402	2.2049	1.5066	4.5686	4.5686	4.1669	3.9374	1.0985	1.0985		2.1698	2.1777	2.1777	1.5274
H12	3.7050	4.0654	4.3600	3.5026	6.0435	6.0435	6.0626	5.5670	2.4818	2.4818	2.1698		1.7685	1.7685	1.0937
H13	2.4178	2.9641	3.8689	2.8575	4.6217	4.9476	5.0375	4.3826	3.0758	2.5240	2.1777	1.7685		1.7709	1.0948
H14	2.4178	2.9641	3.8689	2.8575	4.9476	4.6217	5.0375	4.3826	2.5240	3.0758	2.1777	1.7685	1.7709		1.0948
C15	2.6232	2.9866	3.5407	2.5711	4.9656	4.9656	5.0306	4.4862	2.1563	2.1563	1.5274	1.0937	1.0948	1.0948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.413	H1	C2	C8	116.011
C2	C4	H3	118.046	C2	C4	C11	126.742
C2	C8	H5	111.062	C2	C8	H6	111.062
C2	C8	H7	111.470	H3	C4	C11	115.212
C4	C2	C8	124.576	C4	C11	H9	108.317
C4	C11	H10	108.317	C4	C11	C15	115.871
H5	C8	H6	106.889	H5	C8	H7	108.087
H6	C8	H7	108.087	H9	C11	H10	105.155
H9	C11	C15	109.320	H10	C11	C15	109.320
C11	C15	H12	110.662	C11	C15	H13	111.224
C11	C15	H14	111.224	H12	C15	H13	107.814
H12	C15	H14	107.814	H13	C15	H14	107.956

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.137
2	C	0.094
3	H	0.135
4	C	0.032
5	H	0.163
6	H	0.163
7	H	0.158
8	C	-0.757
9	H	0.158
10	H	0.158
11	C	-0.357
12	H	0.157
13	H	0.161
14	H	0.161
15	C	-0.561

	x	y	z	Total
	0.103	0.008	0.000	0.103
CHELPG
AIM
ESP

	x	y	z
x	11.075	0.740	0.000
y	0.740	8.667	0.000
z	0.000	0.000	7.066

<r²>	171.812
(<r²>)^1/2	13.108

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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