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	hartrees
Energy at 0K	-196.483517
Energy at 298.15K	-196.493516
HF Energy	-196.483517
Nuclear repulsion energy	170.497478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	3046	34.39
2	A'	3056	3013	30.75
3	A'	3049	3007	39.90
4	A'	3042	2999	17.16
5	A'	2980	2939	27.84
6	A'	2959	2917	46.74
7	A'	2943	2901	39.87
8	A'	1695	1672	0.14
9	A'	1480	1460	4.32
10	A'	1464	1444	9.85
11	A'	1446	1425	3.10
12	A'	1386	1367	5.20
13	A'	1382	1363	0.06
14	A'	1349	1330	10.17
15	A'	1314	1296	0.98
16	A'	1295	1277	0.10
17	A'	1123	1108	0.52
18	A'	1065	1050	6.93
19	A'	1019	1004	1.69
20	A'	935	922	8.55
21	A'	841	829	0.01
22	A'	574	566	0.65
23	A'	361	356	0.27
24	A'	200	197	0.35
25	A"	3044	3002	39.35
26	A"	3002	2960	26.98
27	A"	2957	2916	21.55
28	A"	1472	1452	6.21
29	A"	1449	1429	5.35
30	A"	1266	1248	0.26
31	A"	1082	1067	1.45
32	A"	1042	1027	0.24
33	A"	981	967	29.39
34	A"	811	799	2.05
35	A"	695	685	0.39
36	A"	291	287	1.83
37	A"	216	213	0.28
38	A"	193	190	2.45
39	A"	115	113	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-0.729	-1.233	0.000
C2	-0.981	-0.173	0.000
H3	-0.275	1.790	0.000
C4	0.000	0.732	0.000
H5	-2.948	-0.272	0.879
H6	-2.948	-0.272	-0.879
H7	-2.616	1.234	0.000
C8	-2.446	0.152	0.000
H9	1.925	0.966	-0.871
H10	1.925	0.966	0.871
C11	1.480	0.462	0.000
H12	2.982	-1.105	0.000
H13	1.509	-1.530	0.885
H14	1.509	-1.530	-0.885
C15	1.892	-1.010	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0897	3.0567	2.0966	2.5728	2.5728	3.1057	2.2058	3.5555	3.5555	2.7846	3.7135	2.4250	2.4250	2.6305
C2	1.0897		2.0857	1.3353	2.1565	2.1565	2.1567	1.5000	3.2408	3.2408	2.5416	4.0714	2.9706	2.9706	2.9923
H3	3.0567	2.0857		1.0924	3.4878	3.4878	2.4057	2.7185	2.5056	2.5056	2.2006	4.3577	3.8709	3.8709	3.5400
C4	2.0966	1.3353	1.0924		3.2360	3.2360	2.6635	2.5134	2.1257	2.1257	1.5042	3.5027	2.8595	2.8595	2.5717
H5	2.5728	2.1565	3.4878	3.2360		1.7590	1.7749	1.0981	5.3236	5.0275	4.5733	6.0522	4.6309	4.9555	4.9738
H6	2.5728	2.1565	3.4878	3.2360	1.7590		1.7749	1.0981	5.0275	5.3236	4.5733	6.0522	4.9555	4.6309	4.9738
H7	3.1057	2.1567	2.4057	2.6635	1.7749	1.7749		1.0947	4.6314	4.6314	4.1677	6.0669	5.0432	5.0432	5.0350
C8	2.2058	1.5000	2.7185	2.5134	1.0981	1.0981	1.0947		4.5301	4.5301	3.9374	5.5713	4.3876	4.3876	4.4902
H9	3.5555	3.2408	2.5056	2.1257	5.3236	5.0275	4.6314	4.5301		1.7423	1.1006	2.4833	3.0798	2.5303	2.1596
H10	3.5555	3.2408	2.5056	2.1257	5.0275	5.3236	4.6314	4.5301	1.7423		1.1006	2.4833	2.5303	3.0798	2.1596
C11	2.7846	2.5416	2.2006	1.5042	4.5733	4.5733	4.1677	3.9374	1.1006	1.1006		2.1709	2.1795	2.1795	1.5282
H12	3.7135	4.0714	4.3577	3.5027	6.0522	6.0522	6.0669	5.5713	2.4833	2.4833	2.1709		1.7698	1.7698	1.0944
H13	2.4250	2.9706	3.8709	2.8595	4.6309	4.9555	5.0432	4.3876	3.0798	2.5303	2.1795	1.7698		1.7694	1.0952
H14	2.4250	2.9706	3.8709	2.8595	4.9555	4.6309	5.0432	4.3876	2.5303	3.0798	2.1795	1.7698	1.7694		1.0952
C15	2.6305	2.9923	3.5400	2.5717	4.9738	4.9738	5.0350	4.4902	2.1596	2.1596	1.5282	1.0944	1.0952	1.0952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.413	H1	C2	C8	115.971
C2	C4	H3	117.899	C2	C4	C11	127.028
C2	C8	H5	111.265	C2	C8	H6	111.265
C2	C8	H7	111.417	H3	C4	C11	115.073
C4	C2	C8	124.616	C4	C11	H9	108.331
C4	C11	H10	108.331	C4	C11	C15	116.199
H5	C8	H6	106.542	H5	C8	H7	108.073
H6	C8	H7	108.073	H9	C11	H10	104.691
H9	C11	C15	109.333	H10	C11	C15	109.333
C11	C15	H12	110.706	C11	C15	H13	111.282
C11	C15	H14	111.282	H12	C15	H13	107.802
H12	C15	H14	107.802	H13	C15	H14	107.810

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

using model chemistry: B97D3/cc-pVTZ

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	0.091
2	C	-0.112
3	H	0.086
4	C	-0.110
5	H	0.085
6	H	0.085
7	H	0.081
8	C	-0.245
9	H	0.073
10	H	0.073
11	C	-0.091
12	H	0.081
13	H	0.082
14	H	0.082
15	C	-0.262

	x	y	z	Total
	0.104	0.018	0.000	0.105
CHELPG
AIM
ESP

	x	y	z
x	12.137	0.469	0.000
y	0.469	9.136	0.000
z	0.000	0.000	7.065

<r²>	172.397
(<r²>)^1/2	13.130

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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