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	hartrees
Energy at 0K	-195.227691
Energy at 298.15K	-195.235169
HF Energy	-195.227691
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	3097	17.83
2	A	3194	3030	6.13
3	A	3177	3013	4.05
4	A	3053	2895	23.72
5	A	1768	1677	0.64
6	A	1505	1428	6.98
7	A	1474	1398	0.07
8	A	1339	1270	0.02
9	A	1289	1223	0.07
10	A	1107	1050	1.60
11	A	1036	983	8.88
12	A	952	903	35.72
13	A	927	880	12.09
14	A	682	647	9.09
15	A	381	362	0.46
16	A	289	274	0.24
17	A	74	70	0.01
18	B	3265	3097	21.42
19	B	3193	3029	13.15
20	B	3177	3013	26.97
21	B	3099	2940	16.48
22	B	1756	1666	19.37
23	B	1482	1406	4.14
24	B	1358	1288	0.44
25	B	1326	1258	4.70
26	B	1190	1129	3.44
27	B	1039	986	13.33
28	B	987	936	3.78
29	B	948	899	41.24
30	B	910	863	7.86
31	B	607	576	11.60
32	B	462	438	2.84
33	B	94	89	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.667
C2	0.000	1.247	-0.179
C3	0.000	-1.247	-0.179
C4	0.961	2.165	-0.176
C5	-0.961	-2.165	-0.176
H6	-0.884	-0.006	1.319
H7	0.884	0.006	1.319
H8	-0.857	1.367	-0.842
H9	0.857	-1.367	-0.842
H10	0.912	3.044	-0.813
H11	-0.912	-3.044	-0.813
H12	1.834	2.075	0.467
H13	-1.834	-2.075	0.467

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5067	1.5067	2.5142	2.5142	1.0982	1.0982	2.2084	2.2084	3.5050	3.5050	2.7761	2.7761
C2	1.5067		2.4941	1.3289	3.5447	2.1432	2.1363	1.0898	2.8292	2.1124	4.4321	2.1130	3.8489
C3	1.5067	2.4941		3.5447	1.3289	2.1363	2.1432	2.8292	1.0898	4.4321	2.1124	3.8489	2.1130
C4	2.5142	1.3289	3.5447		4.7372	3.2173	2.6273	2.0938	3.5951	1.0861	5.5716	1.0881	5.1185
C5	2.5142	3.5447	1.3289	4.7372		2.6273	3.2173	3.5951	2.0938	5.5716	1.0861	5.1185	1.0881
H6	1.0982	2.1432	2.1363	3.2173	2.6273		1.7674	2.5598	3.0900	4.1315	3.7111	3.5268	2.4305
H7	1.0982	2.1363	2.1432	2.6273	3.2173	1.7674		3.0900	2.5598	3.7111	4.1315	2.4305	3.5268
H8	2.2084	1.0898	2.8292	2.0938	3.5951	2.5598	3.0900		3.2256	2.4378	4.4105	3.0746	3.8092
H9	2.2084	2.8292	1.0898	3.5951	2.0938	3.0900	2.5598	3.2256		4.4105	2.4378	3.8092	3.0746
H10	3.5050	2.1124	4.4321	1.0861	5.5716	4.1315	3.7111	2.4378	4.4105		6.3547	1.8510	5.9478
H11	3.5050	4.4321	2.1124	5.5716	1.0861	3.7111	4.1315	4.4105	2.4378	6.3547		5.9478	1.8510
H12	2.7761	2.1130	3.8489	1.0881	5.1185	3.5268	2.4305	3.0746	3.8092	1.8510	5.9478		5.5378
H13	2.7761	3.8489	2.1130	5.1185	1.0881	2.4305	3.5268	3.8092	3.0746	5.9478	1.8510	5.5378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.796	C1	C2	H8	115.605
C1	C3	C5	124.796	C1	C3	H9	115.605
C2	C1	C3	111.723	C2	C1	H6	109.734
C2	C1	H7	109.191	C2	C4	H10	121.693
C2	C4	H12	121.586	C3	C1	H6	109.191
C3	C1	H7	109.734	C3	C5	H11	121.693
C3	C5	H13	121.586	C4	C2	H8	119.590
C5	C3	H9	119.590	H6	C1	H7	107.161
H10	C4	H12	116.720	H11	C5	H13	116.720

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

using model chemistry: wB97X-D/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	-0.398
2	C	-0.076
3	C	-0.076
4	C	-0.388
5	C	-0.388
6	H	0.173
7	H	0.173
8	H	0.164
9	H	0.164
10	H	0.166
11	H	0.166
12	H	0.159
13	H	0.159

	x	y	z
x	7.893	3.089	0.000
y	3.089	9.763	0.000
z	0.000	0.000	5.392

<r²>	157.908
(<r²>)^1/2	12.566

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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