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	hartrees
Energy at 0K	-193.293642
Energy at 298.15K	-193.301336
Nuclear repulsion energy	155.068555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3293	3068	17.09
2	A	3227	3007	2.69
3	A	3211	2992	3.82
4	A	3106	2894	18.56
5	A	1781	1659	0.15
6	A	1586	1477	8.48
7	A	1559	1453	0.00
8	A	1404	1308	0.00
9	A	1342	1250	0.00
10	A	1151	1073	0.64
11	A	1081	1007	11.71
12	A	1022	952	51.88
13	A	950	885	6.38
14	A	704	656	8.83
15	A	392	365	0.37
16	A	319	297	0.51
17	A	86	80	0.03
18	A	3293	3068	21.96
19	A	3226	3005	8.11
20	A	3212	2992	21.54
21	A	3147	2932	10.71
22	A	1765	1644	10.54
23	A	1555	1448	3.26
24	A	1407	1311	0.25
25	A	1394	1299	2.17
26	A	1229	1145	2.71
27	A	1082	1008	13.05
28	A	1020	951	50.36
29	A	986	919	1.81
30	A	947	882	5.77
31	A	637	593	14.52
32	A	474	442	1.93
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	-0.170
C3	0.000	-1.251	-0.170
C4	0.979	2.149	-0.198
C5	-0.979	-2.149	-0.198
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	3.019	-0.841
H11	-0.942	-3.019	-0.841
H12	1.860	2.053	0.426
H13	-1.860	-2.053	0.426

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5219	1.5219	2.5252	2.5252	1.0949	1.0949	2.2132	2.2132	3.5162	3.5162	2.7835	2.7835
C2	1.5219		2.5017	1.3289	3.5383	2.1561	2.1484	1.0854	2.8334	2.1124	4.4234	2.1117	3.8382
C3	1.5219	2.5017		3.5383	1.3289	2.1484	2.1561	2.8334	1.0854	4.4234	2.1124	3.8382	2.1117
C4	2.5252	1.3289	3.5383		4.7233	3.2388	2.6393	2.0972	3.5728	1.0822	5.5508	1.0839	5.1096
C5	2.5252	3.5383	1.3289	4.7233		2.6393	3.2388	3.5728	2.0972	5.5508	1.0822	5.1096	1.0839
H6	1.0949	2.1561	2.1484	3.2388	2.6393		1.7705	2.5530	3.0917	4.1535	3.7196	3.5518	2.4443
H7	1.0949	2.1484	2.1561	2.6393	3.2388	1.7705		3.0917	2.5530	3.7196	4.1535	2.4443	3.5518
H8	2.2132	1.0854	2.8334	2.0972	3.5728	2.5530	3.0917		3.2433	2.4500	4.3887	3.0730	3.7711
H9	2.2132	2.8334	1.0854	3.5728	2.0972	3.0917	2.5530	3.2433		4.3887	2.4500	3.7711	3.0730
H10	3.5162	2.1124	4.4234	1.0822	5.5508	4.1535	3.7196	2.4500	4.3887		6.3247	1.8387	5.9313
H11	3.5162	4.4234	2.1124	5.5508	1.0822	3.7196	4.1535	4.3887	2.4500	6.3247		5.9313	1.8387
H12	2.7835	2.1117	3.8382	1.0839	5.1096	3.5518	2.4443	3.0730	3.7711	1.8387	5.9313		5.5407
H13	2.7835	3.8382	2.1117	5.1096	1.0839	2.4443	3.5518	3.7711	3.0730	5.9313	1.8387	5.5407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.561	C1	C2	H8	115.155
C1	C3	C5	124.561	C1	C3	H9	115.155
C2	C1	C3	110.553	C2	C1	H6	109.892
C2	C1	H7	109.282	C2	C4	H10	122.020
C2	C4	H12	121.809	C3	C1	H6	109.282
C3	C1	H7	109.892	C3	C5	H11	122.020
C3	C5	H13	121.809	C4	C2	H8	120.272
C5	C3	H9	120.272	H6	C1	H7	107.896
H10	C4	H12	116.171	H11	C5	H13	116.171

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

using model chemistry: CID/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	-0.513
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>	158.342
(<r²>)^1/2	12.583

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

using model chemistry: CID/3-21G

States and conformations

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