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	hartrees
Energy at 0K	-194.118615
Energy at 298.15K	-194.126042
HF Energy	-194.118615
Nuclear repulsion energy	157.032174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	2987	3.62
2	A'	3133	2967	19.34
3	A'	3124	2959	0.14
4	A'	3053	2892	12.23
5	A'	3040	2880	15.48
6	A'	2122	2010	25.84
7	A'	1566	1483	6.64
8	A'	1549	1467	0.10
9	A'	1531	1450	4.57
10	A'	1462	1385	9.89
11	A'	1414	1339	6.31
12	A'	1357	1285	5.24
13	A'	1180	1117	0.79
14	A'	1108	1050	3.56
15	A'	1019	965	2.23
16	A'	943	894	72.45
17	A'	857	812	1.75
18	A'	651	617	2.35
19	A'	375	356	4.44
20	A'	156	148	0.44
21	A"	3195	3026	0.96
22	A"	3122	2957	17.14
23	A"	3072	2910	6.50
24	A"	1557	1475	9.77
25	A"	1324	1254	0.00
26	A"	1144	1083	2.80
27	A"	1081	1024	0.51
28	A"	937	887	17.85
29	A"	818	775	7.14
30	A"	543	514	4.55
31	A"	337	319	9.06
32	A"	249	235	0.01
33	A"	110	104	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.405	0.458	0.000
C2	-1.404	-1.080	0.000
C3	0.000	1.045	0.000
C4	1.090	0.325	0.000
C5	2.170	-0.407	0.000
H6	-1.940	0.831	0.882
H7	-1.940	0.831	-0.882
H8	-0.883	-1.459	-0.885
H9	-2.427	-1.466	0.000
H10	-0.883	-1.459	0.885
H11	0.080	2.130	0.000
H12	2.641	-0.724	-0.926
H13	2.641	-0.724	0.926

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5382	1.5222	2.4976	3.6782	1.0976	1.0976	2.1744	2.1788	2.1744	2.2363	4.3155	4.3155
C2	1.5382		2.5468	2.8621	3.6371	2.1728	2.1728	1.0943	1.0934	1.0943	3.5369	4.1652	4.1652
C3	1.5222	2.5468		1.3058	2.6112	2.1422	2.1422	2.7980	3.4920	2.7980	1.0885	3.3108	3.3108
C4	2.4976	2.8621	1.3058		1.3055	3.1962	3.1962	2.8026	3.9463	2.8026	2.0682	2.0894	2.0894
C5	3.6782	3.6371	2.6112	1.3055		4.3832	4.3832	3.3484	4.7177	3.3484	3.2874	1.0861	1.0861
H6	1.0976	2.1728	2.1422	3.1962	4.3832		1.7640	3.0798	2.5088	2.5226	2.5588	5.1654	4.8388
H7	1.0976	2.1728	2.1422	3.1962	4.3832	1.7640		2.5226	2.5088	3.0798	2.5588	4.8388	5.1654
H8	2.1744	1.0943	2.7980	2.8026	3.3484	3.0798	2.5226		1.7795	1.7697	3.8197	3.6005	4.0301
H9	2.1788	1.0934	3.4920	3.9463	4.7177	2.5088	2.5088	1.7795		1.7795	4.3840	5.2055	5.2055
H10	2.1744	1.0943	2.7980	2.8026	3.3484	2.5226	3.0798	1.7697	1.7795		3.8197	4.0301	3.6005
H11	2.2363	3.5369	1.0885	2.0682	3.2874	2.5588	2.5588	3.8197	4.3840	3.8197		3.9447	3.9447
H12	4.3155	4.1652	3.3108	2.0894	1.0861	5.1654	4.8388	3.6005	5.2055	4.0301	3.9447		1.8523
H13	4.3155	4.1652	3.3108	2.0894	1.0861	4.8388	5.1654	4.0301	5.2055	3.6005	3.9447	1.8523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.239	C1	C2	H9	110.637
C1	C2	H10	110.239	C1	C3	C4	123.881
C1	C3	H11	116.900	C2	C1	C3	112.645
C2	C1	H6	109.915	C2	C1	H7	109.915
C3	C1	H6	108.624	C3	C1	H7	108.624
C3	C4	C5	179.338	C4	C3	H11	119.219
C4	C5	H12	121.492	C4	C5	H13	121.492
H6	C1	H7	106.942	H8	C2	H9	108.867
H8	C2	H10	107.926	H9	C2	H10	108.867
H12	C5	H13	117.015

All results from a given calculation for C₅H₈ (1,2-Pentadiene)

using model chemistry: M06-2X/3-21G*

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	C	-0.441
2	C	-0.568
3	C	-0.295
4	C	0.081
5	C	-0.481
6	H	0.215
7	H	0.215
8	H	0.204
9	H	0.195
10	H	0.204
11	H	0.226
12	H	0.222
13	H	0.222

	x	y	z	Total
	-0.346	-0.015	0.000	0.347
CHELPG
AIM
ESP

	x	y	z
x	10.066	-2.309	0.000
y	-2.309	6.573	0.000
z	0.000	0.000	4.904

<r²>	142.073
(<r²>)^1/2	11.919

All results from a given calculation for C5H8 (1,2-Pentadiene)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₅H₈ (1,2-Pentadiene)