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	hartrees
Energy at 0K	-194.024001
Energy at 298.15K	-194.031754
Nuclear repulsion energy	156.500654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3363	3056	19.03
2	A'	3321	3018	9.69
3	A'	3300	2998	25.53
4	A'	3279	2979	11.48
5	A'	3274	2975	7.47
6	A'	3250	2953	10.92
7	A'	3154	2866	39.01
8	A'	1868	1698	14.16
9	A'	1789	1625	8.08
10	A'	1609	1462	6.25
11	A'	1588	1443	13.65
12	A'	1543	1402	2.01
13	A'	1503	1366	3.05
14	A'	1429	1299	1.18
15	A'	1384	1258	2.27
16	A'	1275	1158	0.65
17	A'	1143	1039	0.28
18	A'	1019	925	9.05
19	A'	939	853	2.86
20	A'	652	593	5.08
21	A'	415	377	5.07
22	A'	236	215	0.40
23	A"	3192	2900	26.84
24	A"	1601	1454	5.99
25	A"	1170	1063	1.29
26	A"	1137	1033	14.86
27	A"	1104	1003	0.40
28	A"	1062	965	61.43
29	A"	880	800	8.21
30	A"	699	636	32.57
31	A"	398	362	0.76
32	A"	141	128	0.06
33	A"	120	109	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	2.379	0.135	0.000
C2	1.108	-0.223	0.000
C3	0.000	0.735	0.000
C4	-1.294	0.459	0.000
C5	-1.957	-0.887	0.000
H6	2.675	1.169	0.000
H7	3.167	-0.594	0.000
H8	0.868	-1.270	0.000
H9	0.291	1.772	0.000
H10	-1.972	1.296	0.000
H11	-1.255	-1.707	0.000
H12	-2.594	-0.991	0.872
H13	-2.594	-0.991	-0.872

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3207	2.4538	3.6877	4.4550	1.0751	1.0733	2.0638	2.6528	4.5035	4.0743	5.1734	5.1734
C2	1.3207		1.4652	2.4973	3.1360	2.0958	2.0920	1.0740	2.1557	3.4345	2.7901	3.8803	3.8803
C3	2.4538	1.4652		1.3233	2.5419	2.7095	3.4346	2.1853	1.0764	2.0502	2.7460	3.2359	3.2359
C4	3.6877	2.4973	1.3233		1.5002	4.0318	4.5837	2.7685	2.0583	1.0769	2.1665	2.1339	2.1339
C5	4.4550	3.1360	2.5419	1.5002		5.0673	5.1323	2.8507	3.4816	2.1827	1.0797	1.0853	1.0853
H6	1.0751	2.0958	2.7095	4.0318	5.0673		1.8302	3.0354	2.4584	4.6485	4.8695	5.7608	5.7608
H7	1.0733	2.0920	3.4346	4.5837	5.1323	1.8302		2.3965	3.7235	5.4755	4.5598	5.8403	5.8403
H8	2.0638	1.0740	2.1853	2.7685	2.8507	3.0354	2.3965		3.0959	3.8275	2.1672	3.5811	3.5811
H9	2.6528	2.1557	1.0764	2.0583	3.4816	2.4584	3.7235	3.0959		2.3129	3.8068	4.0888	4.0888
H10	4.5035	3.4345	2.0502	1.0769	2.1827	4.6485	5.4755	3.8275	2.3129		3.0874	2.5252	2.5252
H11	4.0743	2.7901	2.7460	2.1665	1.0797	4.8695	4.5598	2.1672	3.8068	3.0874		1.7515	1.7515
H12	5.1734	3.8803	3.2359	2.1339	1.0853	5.7608	5.8403	3.5811	4.0888	2.5252	1.7515		1.7447
H13	5.1734	3.8803	3.2359	2.1339	1.0853	5.7608	5.8403	3.5811	4.0888	2.5252	1.7515	1.7447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.384	C1	C2	H8	118.673
C2	C1	H6	121.696	C2	C1	H7	121.469
C2	C3	C4	127.080	C2	C3	H9	115.166
C3	C2	H8	117.943	C3	C4	C5	128.270
C3	C4	H10	116.964	C4	C3	H9	117.754
C4	C5	H11	113.221	C4	C5	H12	110.208
C4	C5	H13	110.208	C5	C4	H10	114.765
H6	C1	H7	116.834	H11	C5	H12	107.996
H11	C5	H13	107.996	H12	C5	H13	106.982

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (Z)-)

using model chemistry: HF/6-311+G(3df,2p)

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	-0.042
3	C	-0.033
4	C	-0.141
5	C	-0.321
6	H	0.116
7	H	0.128
8	H	0.101
9	H	0.099
10	H	0.106
11	H	0.117
12	H	0.128
13	H	0.128

	x	y	z	Total
	-0.502	-0.233	0.000	0.554
CHELPG
AIM
ESP

	x	y	z
x	15.072	0.955	0.000
y	0.955	7.930	0.000
z	0.000	0.000	6.664

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H8 (1,3-Pentadiene, (Z)-)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (Z)-)