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	hartrees
Energy at 0K	-194.226094
Energy at 298.15K	-194.233443
Nuclear repulsion energy	156.320558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3083	5.45
2	A	3130	3020	4.74
3	A	3128	3019	10.36
4	A	3128	3018	27.88
5	A	3123	3014	27.62
6	A	3059	2952	17.32
7	A	3053	2946	15.23
8	A	3031	2924	28.20
9	A	2078	2005	23.88
10	A	1568	1513	5.62
11	A	1563	1508	7.69
12	A	1546	1492	0.13
13	A	1526	1473	4.06
14	A	1464	1413	7.52
15	A	1422	1372	9.38
16	A	1350	1302	4.98
17	A	1332	1285	0.00
18	A	1177	1136	0.51
19	A	1141	1101	2.31
20	A	1103	1065	3.65
21	A	1071	1033	0.34
22	A	1009	974	1.00
23	A	923	890	15.85
24	A	910	878	69.36
25	A	835	805	1.80
26	A	819	791	5.97
27	A	642	620	1.62
28	A	532	513	5.99
29	A	365	352	3.72
30	A	327	316	6.63
31	A	246	238	0.07
32	A	154	148	0.30
33	A	92	89	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.387	0.506	0.001
C2	-1.488	-1.031	-0.001
C3	0.045	1.026	-0.001
C4	1.116	0.279	0.001
C5	2.190	-0.465	0.000
H6	-1.902	0.911	0.884
H7	-1.906	0.913	-0.878
H8	-1.000	-1.447	-0.888
H9	-2.537	-1.346	0.002
H10	-0.995	-1.449	0.883
H11	0.159	2.111	-0.004
H12	2.660	-0.792	-0.925
H13	2.663	-0.789	0.924

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5403	1.5242	2.5136	3.7061	1.0992	1.0992	2.1798	2.1796	2.1800	2.2287	4.3492	4.3506
C2	1.5403		2.5663	2.9153	3.7211	2.1735	2.1736	1.0947	1.0951	1.0947	3.5477	4.2561	4.2594
C3	1.5242	2.5663		1.3062	2.6119	2.1424	2.1425	2.8277	3.5067	2.8272	1.0904	3.3155	3.3170
C4	2.5136	2.9153	1.3062		1.3057	3.2079	3.2108	2.8717	3.9983	2.8674	2.0673	2.0937	2.0938
C5	3.7061	3.7211	2.6119	1.3057		4.4064	4.4096	3.4538	4.8081	3.4484	3.2801	1.0876	1.0876
H6	1.0992	2.1735	2.1424	3.2079	4.4064		1.7619	3.0837	2.5044	2.5279	2.5450	5.1940	4.8711
H7	1.0992	2.1736	2.1425	3.2108	4.4096	1.7619		2.5271	2.5049	3.0839	2.5425	4.8737	5.1978
H8	2.1798	1.0947	2.8277	2.8717	3.4538	3.0837	2.5271		1.7788	1.7715	3.8447	3.7181	4.1395
H9	2.1796	1.0951	3.5067	3.9983	4.8081	2.5044	2.5049	1.7788		1.7788	4.3838	5.3075	5.3101
H10	2.1800	1.0947	2.8272	2.8674	3.4484	2.5279	3.0839	1.7715	1.7788		3.8461	4.1300	3.7171
H11	2.2287	3.5477	1.0904	2.0673	3.2801	2.5450	2.5425	3.8447	4.3838	3.8461		3.9405	3.9419
H12	4.3492	4.2561	3.3155	2.0937	1.0876	5.1940	4.8737	3.7181	5.3075	4.1300	3.9405		1.8490
H13	4.3506	4.2594	3.3170	2.0938	1.0876	4.8711	5.1978	4.1395	5.3101	3.7171	3.9419	1.8490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.493	C1	C2	H9	110.456
C1	C2	H10	110.509	C1	C3	C4	125.093
C1	C3	H11	115.957	C2	C1	C3	113.741
C2	C1	H6	109.735	C2	C1	H7	109.736
C3	C1	H6	108.413	C3	C1	H7	108.417
C3	C4	C5	179.762	C4	C3	H11	118.950
C4	C5	H12	121.780	C4	C5	H13	121.789
H6	C1	H7	106.536	H8	C2	H9	108.649
H8	C2	H10	108.016	H9	C2	H10	108.647
H12	C5	H13	116.430

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

using model chemistry: B3LYP/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	ESP
1	C	-0.416	0.173
2	C	-0.554	-0.381
3	C	-0.300	-0.327
4	C	0.155	0.144
5	C	-0.491	-0.545
6	H	0.204	0.018
7	H	0.204	0.018
8	H	0.198	0.113
9	H	0.185	0.090
10	H	0.198	0.114
11	H	0.206	0.153
12	H	0.206	0.215
13	H	0.206	0.215

	x	y	z	Total
	-0.382	0.036	-0.001	0.384
CHELPG
AIM
ESP	-0.351	0.018	-0.001	0.352

	x	y	z
x	10.298	-2.454	0.003
y	-2.454	6.751	-0.002
z	0.003	-0.002	4.981

<r²>	144.548
(<r²>)^1/2	12.023

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

using model chemistry: B3LYP/3-21G

States and conformations

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