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	hartrees
Energy at 0K	-193.295872
Energy at 298.15K	-193.303549
Nuclear repulsion energy	155.014732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	3073	17.27
2	A	3223	3012	2.71
3	A	3207	2997	3.80
4	A	3102	2899	18.80
5	A	1776	1660	0.15
6	A	1584	1480	8.36
7	A	1558	1456	0.00
8	A	1403	1311	0.00
9	A	1341	1253	0.00
10	A	1150	1075	0.67
11	A	1080	1009	11.91
12	A	1020	954	51.59
13	A	949	887	6.30
14	A	703	657	8.72
15	A	392	366	0.38
16	A	318	298	0.50
17	A	86	80	0.02
18	A	3289	3073	22.20
19	A	3222	3010	8.19
20	A	3207	2997	21.79
21	A	3143	2937	10.76
22	A	1760	1645	11.09
23	A	1553	1451	3.12
24	A	1406	1313	0.21
25	A	1393	1301	2.44
26	A	1227	1147	2.73
27	A	1081	1010	13.28
28	A	1019	952	50.02
29	A	985	920	1.89
30	A	945	883	5.67
31	A	637	595	14.42
32	A	474	443	1.94
33	A	90	84	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.697
C2	0.000	1.251	-0.171
C3	0.000	-1.251	-0.171
C4	0.979	2.150	-0.197
C5	-0.979	-2.150	-0.197
H6	-0.885	-0.007	1.341
H7	0.885	0.007	1.341
H8	-0.869	1.369	-0.810
H9	0.869	-1.369	-0.810
H10	0.942	3.020	-0.841
H11	-0.942	-3.020	-0.841
H12	1.860	2.054	0.427
H13	-1.860	-2.054	0.427

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5224	1.5224	2.5262	2.5262	1.0951	1.0951	2.2139	2.2139	3.5173	3.5173	2.7843	2.7843
C2	1.5224		2.5023	1.3296	3.5395	2.1567	2.1489	1.0856	2.8340	2.1132	4.4248	2.1124	3.8394
C3	1.5224	2.5023		3.5395	1.3296	2.1489	2.1567	2.8340	1.0856	4.4248	2.1132	3.8394	2.1124
C4	2.5262	1.3296	3.5395		4.7253	3.2398	2.6401	2.0980	3.5741	1.0824	5.5530	1.0841	5.1115
C5	2.5262	3.5395	1.3296	4.7253		2.6401	3.2398	3.5741	2.0980	5.5530	1.0824	5.1115	1.0841
H6	1.0951	2.1567	2.1489	3.2398	2.6401		1.7710	2.5538	3.0925	4.1547	3.7205	3.5527	2.4448
H7	1.0951	2.1489	2.1567	2.6401	3.2398	1.7710		3.0925	2.5538	3.7205	4.1547	2.4448	3.5527
H8	2.2139	1.0856	2.8340	2.0980	3.5741	2.5538	3.0925		3.2437	2.4508	4.3899	3.0739	3.7725
H9	2.2139	2.8340	1.0856	3.5741	2.0980	3.0925	2.5538	3.2437		4.3899	2.4508	3.7725	3.0739
H10	3.5173	2.1132	4.4248	1.0824	5.5530	4.1547	3.7205	2.4508	4.3899		6.3270	1.8392	5.9334
H11	3.5173	4.4248	2.1132	5.5530	1.0824	3.7205	4.1547	4.3899	2.4508	6.3270		5.9334	1.8392
H12	2.7843	2.1124	3.8394	1.0841	5.1115	3.5527	2.4448	3.0739	3.7725	1.8392	5.9334		5.5424
H13	2.7843	3.8394	2.1124	5.1115	1.0841	2.4448	3.5527	3.7725	3.0739	5.9334	1.8392	5.5424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.553	C1	C2	H8	115.163
C1	C3	C5	124.553	C1	C3	H9	115.163
C2	C1	C3	110.537	C2	C1	H6	109.894
C2	C1	H7	109.278	C2	C4	H10	122.013
C2	C4	H12	121.799	C3	C1	H6	109.278
C3	C1	H7	109.894	C3	C5	H11	122.013
C3	C5	H13	121.799	C4	C2	H8	120.273
C5	C3	H9	120.273	H6	C1	H7	107.916
H10	C4	H12	116.188	H11	C5	H13	116.188

All results from a given calculation for C₅H₈ (1,4-Pentadiene)

using model chemistry: CISD/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	-0.512
2	C	-0.198
3	C	-0.198
4	C	-0.419
5	C	-0.419
6	H	0.229
7	H	0.229
8	H	0.229
9	H	0.229
10	H	0.211
11	H	0.211
12	H	0.204
13	H	0.204

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H8 (1,4-Pentadiene)

using model chemistry: CISD/3-21G*

States and conformations

All results from a given calculation for C₅H₈ (1,4-Pentadiene)