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	hartrees
Energy at 0K	-195.289464
Energy at 298.15K	-195.296788
Nuclear repulsion energy	156.122235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3014	8.08
2	A	3130	3006	15.53
3	A	3124	3000	34.21
4	A	3056	2935	21.14
5	A	3020	2900	40.48
6	A	2074	1991	24.69
7	A	1533	1472	4.04
8	A	1518	1458	0.69
9	A	1504	1444	2.15
10	A	1444	1387	3.52
11	A	1396	1341	17.93
12	A	1361	1307	2.86
13	A	1166	1119	0.97
14	A	1099	1056	3.05
15	A	1006	966	0.34
16	A	872	837	52.09
17	A	854	820	2.43
18	A	643	617	1.78
19	A	365	351	2.33
20	A	154	148	0.18
21	A	3206	3078	6.88
22	A	3126	3002	33.24
23	A	3042	2921	23.60
24	A	1525	1464	5.98
25	A	1301	1249	0.05
26	A	1116	1072	2.01
27	A	1041	999	0.01
28	A	909	873	11.98
29	A	799	767	3.03
30	A	528	507	3.99
31	A	351	337	4.64
32	A	249	239	0.06
33	A	99	95	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.470	-1.090	0.000
C2	-1.402	0.438	0.000
C3	0.000	1.014	0.000
C4	1.113	0.325	0.000
C5	2.230	-0.357	0.000
H6	-1.938	0.836	0.874
H7	-1.938	0.836	-0.874
H8	-0.974	-1.507	-0.883
H9	-2.511	-1.431	0.000
H10	-0.974	-1.507	0.883
H11	0.070	2.104	0.000
H12	2.719	-0.654	-0.926
H13	2.719	-0.654	0.926

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5293	2.5663	2.9451	3.7713	2.1661	2.1661	1.0953	1.0953	1.0953	3.5453	4.3122	4.3122
C2	1.5293		1.5157	2.5177	3.7175	1.1001	1.1001	2.1785	2.1729	2.1785	2.2227	4.3629	4.3629
C3	2.5663	1.5157		1.3092	2.6173	2.1335	2.1335	2.8434	3.5043	2.8434	1.0920	3.3219	3.3219
C4	2.9451	2.5177	1.3092		1.3082	3.2149	3.2149	2.9146	4.0269	2.9146	2.0623	2.0966	2.0966
C5	3.7713	3.7175	2.6173	1.3082		4.4222	4.4222	3.5168	4.8604	3.5168	3.2742	1.0889	1.0889
H6	2.1661	1.1001	2.1335	3.2149	4.4222		1.7488	3.0834	2.4960	2.5333	2.5303	5.2107	4.8900
H7	2.1661	1.1001	2.1335	3.2149	4.4222	1.7488		2.5333	2.4960	3.0834	2.5303	4.8900	5.2107
H8	1.0953	2.1785	2.8434	2.9146	3.5168	3.0834	2.5333		1.7738	1.7667	3.8611	3.7910	4.2004
H9	1.0953	2.1729	3.5043	4.0269	4.8604	2.4960	2.4960	1.7738		1.7738	4.3762	5.3678	5.3678
H10	1.0953	2.1785	2.8434	2.9146	3.5168	2.5333	3.0834	1.7667	1.7738		3.8611	4.2004	3.7910
H11	3.5453	2.2227	1.0920	2.0623	3.2742	2.5303	2.5303	3.8611	4.3762	3.8611		3.9350	3.9350
H12	4.3122	4.3629	3.3219	2.0966	1.0889	5.2107	4.8900	3.7910	5.3678	4.2004	3.9350		1.8522
H13	4.3122	4.3629	3.3219	2.0966	1.0889	4.8900	5.2107	4.2004	5.3678	3.7910	3.9350	1.8522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	27.969	C1	C2	H9	28.140
C1	C2	H10	27.969	C1	C3	C4	93.188
C1	C3	H11	148.719	C2	C1	C3	32.397
C2	C1	H6	28.533	C2	C1	H7	28.533
C3	C1	H6	52.772	C3	C1	H7	52.772
C3	C4	C5	179.668	C4	C3	H11	118.094
C4	C5	H12	121.740	C4	C5	H13	121.740
H6	C1	H7	47.618	H8	C2	H9	48.115
H8	C2	H10	47.842	H9	C2	H10	48.115
H12	C5	H13	116.520

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	ESP
1	C	-0.445	-0.241	0.208
2	C	-0.269	0.341	-0.296
3	C	-0.312	-0.338	-0.297
4	C	0.350	0.143	0.154
5	C	-0.539	-0.416	-0.525
6	H	0.148	-0.043	-0.002
7	H	0.148	-0.043	-0.002
8	H	0.153	0.056	0.084
9	H	0.141	0.043	0.063
10	H	0.153	0.056	0.084
11	H	0.150	0.126	0.128
12	H	0.161	0.158	0.199
13	H	0.161	0.158	0.199

	x	y	z	Total
	-0.415	0.066	0.000	0.420
CHELPG	-0.350	0.096	0.000	0.363
AIM
ESP	0.378	0.070	0.001	0.385

	x	y	z
x	11.156	-2.200	0.000
y	-2.200	7.018	0.000
z	0.000	0.000	5.448

<r²>	145.748
(<r²>)^1/2	12.073

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

using model chemistry: B3LYP/6-31G*

States and conformations

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