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	hartrees
Energy at 0K	-194.639018
Energy at 298.15K	-194.646535
HF Energy	-193.946377
Nuclear repulsion energy	154.756816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3098	18.39
2	A	3176	3024	2.05
3	A	3164	3013	8.30
4	A	3045	2900	22.61
5	A	1744	1661	0.41
6	A	1531	1458	5.66
7	A	1486	1415	0.06
8	A	1345	1281	0.02
9	A	1292	1231	0.04
10	A	1111	1058	1.70
11	A	1027	978	14.11
12	A	935	890	10.20
13	A	933	889	29.05
14	A	682	650	7.69
15	A	378	360	0.46
16	A	303	288	0.14
17	A	87	83	0.01
18	A	3253	3098	22.53
19	A	3175	3024	9.04
20	A	3163	3013	28.96
21	A	3087	2940	16.87
22	A	1736	1653	10.96
23	A	1493	1421	3.22
24	A	1359	1294	0.45
25	A	1335	1271	4.47
26	A	1202	1145	2.43
27	A	1028	979	16.71
28	A	994	947	2.67
29	A	933	889	32.85
30	A	918	874	6.44
31	A	612	583	9.74
32	A	458	436	2.18
33	A	96	91	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.667
C2	0.000	1.250	-0.181
C3	0.000	-1.250	-0.181
C4	0.970	2.173	-0.175
C5	-0.970	-2.173	-0.175
H6	-0.885	-0.008	1.322
H7	0.885	0.008	1.322
H8	-0.858	1.373	-0.845
H9	0.858	-1.373	-0.845
H10	0.926	3.054	-0.812
H11	-0.926	-3.054	-0.812
H12	1.843	2.082	0.470
H13	-1.843	-2.082	0.470

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5100	1.5100	2.5240	2.5240	1.1006	1.1006	2.2152	2.2152	3.5174	3.5174	2.7875	2.7875
C2	1.5100		2.4995	1.3387	3.5572	2.1498	2.1402	1.0925	2.8381	2.1241	4.4473	2.1244	3.8627
C3	1.5100	2.4995		3.5572	1.3387	2.1402	2.1498	2.8381	1.0925	4.4473	2.1241	3.8627	2.1244
C4	2.5240	1.3387	3.5572		4.7585	3.2305	2.6331	2.1050	3.6096	1.0881	5.5962	1.0898	5.1410
C5	2.5240	3.5572	1.3387	4.7585		2.6331	3.2305	3.6096	2.1050	5.5962	1.0881	5.1410	1.0898
H6	1.1006	2.1498	2.1402	3.2305	2.6331		1.7694	2.5694	3.0974	4.1483	3.7190	3.5405	2.4381
H7	1.1006	2.1402	2.1498	2.6331	3.2305	1.7694		3.0974	2.5694	3.7190	4.1483	2.4381	3.5405
H8	2.2152	1.0925	2.8381	2.1050	3.6096	2.5694	3.0974		3.2376	2.4521	4.4271	3.0872	3.8252
H9	2.2152	2.8381	1.0925	3.6096	2.1050	3.0974	2.5694	3.2376		4.4271	2.4521	3.8252	3.0872
H10	3.5174	2.1241	4.4473	1.0881	5.5962	4.1483	3.7190	2.4521	4.4271		6.3826	1.8520	5.9740
H11	3.5174	4.4473	2.1241	5.5962	1.0881	3.7190	4.1483	4.4271	2.4521	6.3826		5.9740	1.8520
H12	2.7875	2.1244	3.8627	1.0898	5.1410	3.5405	2.4381	3.0872	3.8252	1.8520	5.9740		5.5611
H13	2.7875	3.8627	2.1244	5.1410	1.0898	2.4381	3.5405	3.8252	3.0872	5.9740	1.8520	5.5611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.639	C1	C2	H8	115.748
C1	C3	C5	124.639	C1	C3	H9	115.748
C2	C1	C3	111.717	C2	C1	H6	109.878
C2	C1	H7	109.127	C2	C4	H10	121.802
C2	C4	H12	121.698	C3	C1	H6	109.127
C3	C1	H7	109.878	C3	C5	H11	121.802
C3	C5	H13	121.698	C4	C2	H8	119.607
C5	C3	H9	119.607	H6	C1	H7	107.000
H10	C4	H12	116.499	H11	C5	H13	116.499

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

using model chemistry: QCISD/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
1	C	-0.385
2	C	-0.122
3	C	-0.122
4	C	-0.399
5	C	-0.399
6	H	0.179
7	H	0.179
8	H	0.187
9	H	0.187
10	H	0.177
11	H	0.177
12	H	0.171
13	H	0.171

<r²>	154.859
(<r²>)^1/2	12.444

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

using model chemistry: QCISD/6-31G*

States and conformations

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