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	hartrees
Energy at 0K	-195.283969
Energy at 298.15K	-195.291294
Nuclear repulsion energy	156.951972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3073	2.18
2	A	3124	3004	5.32
3	A	3121	3001	7.98
4	A	3114	2994	28.60
5	A	3113	2993	26.90
6	A	3042	2925	20.39
7	A	3037	2920	14.34
8	A	3015	2899	34.02
9	A	2059	1980	41.91
10	A	1496	1438	6.59
11	A	1486	1429	8.26
12	A	1484	1427	0.61
13	A	1467	1411	6.51
14	A	1410	1356	4.90
15	A	1370	1318	13.16
16	A	1340	1289	0.80
17	A	1285	1235	0.07
18	A	1154	1110	2.05
19	A	1099	1057	2.52
20	A	1089	1047	2.74
21	A	1016	977	0.45
22	A	1000	961	0.63
23	A	904	869	15.02
24	A	873	840	52.76
25	A	855	823	3.11
26	A	788	758	3.14
27	A	638	614	4.00
28	A	527	506	3.89
29	A	359	346	3.97
30	A	338	325	7.82
31	A	240	231	0.06
32	A	149	144	0.41
33	A	105	101	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.370	0.505	0.000
C2	1.518	-1.006	-0.000
C3	-0.051	1.005	0.000
C4	-1.122	0.264	-0.001
C5	-2.199	-0.467	0.000
H6	1.881	0.932	-0.870
H7	1.881	0.931	0.871
H8	1.047	-1.449	0.880
H9	2.571	-1.292	-0.000
H10	1.047	-1.449	-0.880
H11	-0.184	2.085	0.000
H12	-2.666	-0.783	0.927
H13	-2.668	-0.783	-0.925

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5189	1.5055	2.5033	3.6983	1.0959	1.0959	2.1671	2.1614	2.1671	2.2157	4.3367	4.3382
C2	1.5189		2.5503	2.9297	3.7553	2.1553	2.1553	1.0913	1.0911	1.0913	3.5287	4.2911	4.2925
C3	1.5055	2.5503		1.3022	2.6035	2.1200	2.1199	2.8282	3.4849	2.8282	1.0883	3.3008	3.3021
C4	2.5033	2.9297	1.3022		1.3014	3.1967	3.1970	2.9012	4.0073	2.9007	2.0476	2.0838	2.0840
C5	3.6983	3.7553	2.6035	1.3014		4.3996	4.3992	3.5036	4.8404	3.5038	3.2507	1.0851	1.0851
H6	1.0959	2.1553	2.1200	3.1967	4.3996		1.7415	3.0699	2.4851	2.5219	2.5207	5.1814	4.8618
H7	1.0959	2.1553	2.1199	3.1970	4.3992	1.7415		2.5217	2.4851	3.0699	2.5204	4.8596	5.1824
H8	2.1671	1.0913	2.8282	2.9012	3.5036	3.0699	2.5217		1.7664	1.7598	3.8440	3.7731	4.1839
H9	2.1614	1.0911	3.4849	4.0073	4.8404	2.4851	2.4851	1.7664		1.7664	4.3578	5.3428	5.3442
H10	2.1671	1.0913	2.8282	2.9007	3.5038	2.5219	3.0699	1.7598	1.7664		3.8441	4.1832	3.7747
H11	2.2157	3.5287	1.0883	2.0476	3.2507	2.5207	2.5204	3.8440	4.3578	3.8441		3.9040	3.9054
H12	4.3367	4.2911	3.3008	2.0838	1.0851	5.1814	4.8596	3.7731	5.3428	4.1832	3.9040		1.8522
H13	4.3382	4.2925	3.3021	2.0840	1.0851	4.8618	5.1824	4.1839	5.3442	3.7747	3.9054	1.8522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.183	C1	C2	H9	110.738
C1	C2	H10	111.185	C1	C3	C4	125.992
C1	C3	H11	116.424	C2	C1	C3	114.960
C2	C1	H6	109.970	C2	C1	H7	109.966
C3	C1	H6	108.127	C3	C1	H7	108.119
C3	C4	C5	179.530	C4	C3	H11	117.584
C4	C5	H12	121.396	C4	C5	H13	121.411
H6	C1	H7	105.226	H8	C2	H9	108.062
H8	C2	H10	107.465	H9	C2	H10	108.062
H12	C5	H13	117.193

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

using model chemistry: B3PW91/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	C	-0.102
2	C	-0.290
3	C	-0.160
4	C	0.059
5	C	-0.343
6	H	0.088
7	H	0.088
8	H	0.099
9	H	0.091
10	H	0.099
11	H	0.130
12	H	0.121
13	H	0.121

<r²>	144.606
(<r²>)^1/2	12.025

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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