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	hartrees
Energy at 0K	-194.579093
Energy at 298.15K	-194.586793
Nuclear repulsion energy	155.823593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3329	3093	17.83
2	A	3253	3022	4.22
3	A	3237	3007	4.54
4	A	3134	2912	24.21
5	A	1803	1675	0.75
6	A	1564	1453	8.01
7	A	1517	1409	0.00
8	A	1379	1281	0.10
9	A	1329	1235	0.00
10	A	1138	1058	4.16
11	A	1073	997	14.81
12	A	989	919	49.47
13	A	959	891	5.52
14	A	711	661	11.84
15	A	389	361	0.45
16	A	314	292	0.25
17	A	92	85	0.01
18	A	3329	3093	22.32
19	A	3251	3021	11.07
20	A	3237	3007	27.34
21	A	3178	2953	15.08
22	A	1793	1666	18.24
23	A	1524	1416	6.88
24	A	1394	1295	0.40
25	A	1368	1271	3.48
26	A	1232	1144	2.83
27	A	1076	999	19.29
28	A	1016	944	3.85
29	A	988	918	45.77
30	A	939	873	7.35
31	A	639	594	13.65
32	A	471	437	2.45
33	A	103	96	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.675
C2	0.000	1.245	-0.171
C3	0.000	-1.245	-0.171
C4	0.967	2.151	-0.187
C5	-0.967	-2.151	-0.187
H6	-0.878	-0.005	1.323
H7	0.878	0.005	1.323
H8	-0.861	1.373	-0.817
H9	0.861	-1.373	-0.817
H10	0.916	3.022	-0.823
H11	-0.916	-3.022	-0.823
H12	1.844	2.057	0.439
H13	-1.844	-2.057	0.439

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5051	1.5051	2.5107	2.5107	1.0908	1.0908	2.2032	2.2032	3.4948	3.4948	2.7723	2.7723
C2	1.5051		2.4890	1.3252	3.5303	2.1365	2.1305	1.0841	2.8302	2.1027	4.4118	2.1051	3.8303
C3	1.5051	2.4890		3.5303	1.3252	2.1305	2.1365	2.8302	1.0841	4.4118	2.1027	3.8303	2.1051
C4	2.5107	1.3252	3.5303		4.7162	3.2139	2.6251	2.0841	3.5813	1.0798	5.5410	1.0814	5.0985
C5	2.5107	3.5303	1.3252	4.7162		2.6251	3.2139	3.5813	2.0841	5.5410	1.0798	5.0985	1.0814
H6	1.0908	2.1365	2.1305	3.2139	2.6251		1.7553	2.5457	3.0781	4.1211	3.7023	3.5269	2.4340
H7	1.0908	2.1305	2.1365	2.6251	3.2139	1.7553		3.0781	2.5457	3.7023	4.1211	2.4340	3.5269
H8	2.2032	1.0841	2.8302	2.0841	3.5813	2.5457	3.0781		3.2412	2.4238	4.3950	3.0597	3.7826
H9	2.2032	2.8302	1.0841	3.5813	2.0841	3.0781	2.5457	3.2412		4.3950	2.4238	3.7826	3.0597
H10	3.4948	2.1027	4.4118	1.0798	5.5410	4.1211	3.7023	2.4238	4.3950		6.3147	1.8398	5.9160
H11	3.4948	4.4118	2.1027	5.5410	1.0798	3.7023	4.1211	4.3950	2.4238	6.3147		5.9160	1.8398
H12	2.7723	2.1051	3.8303	1.0814	5.0985	3.5269	2.4340	3.0597	3.7826	1.8398	5.9160		5.5245
H13	2.7723	3.8303	2.1051	5.0985	1.0814	2.4340	3.5269	3.7826	3.0597	5.9160	1.8398	5.5245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.895	C1	C2	H8	115.664
C1	C3	C5	124.895	C1	C3	H9	115.664
C2	C1	C3	111.557	C2	C1	H6	109.748
C2	C1	H7	109.274	C2	C4	H10	121.597
C2	C4	H12	121.697	C3	C1	H6	109.274
C3	C1	H7	109.748	C3	C5	H11	121.597
C3	C5	H13	121.697	C4	C2	H8	119.433
C5	C3	H9	119.433	H6	C1	H7	107.136
H10	C4	H12	116.705	H11	C5	H13	116.705

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

using model chemistry: CID/6-311G*

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	-0.478
2	C	-0.185
3	C	-0.185
4	C	-0.448
5	C	-0.448
6	H	0.226
7	H	0.226
8	H	0.212
9	H	0.212
10	H	0.221
11	H	0.221
12	H	0.213
13	H	0.213

<r²>	157.356
(<r²>)^1/2	12.544

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

using model chemistry: CID/6-311G*

States and conformations

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