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	hartrees
Energy at 0K	-195.053824
Energy at 298.15K	-195.061225
HF Energy	-194.841692
Nuclear repulsion energy	154.914792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3114	16.63
2	A	3197	3035	5.27
3	A	3186	3024	38.48
4	A	3183	3021	18.12
5	A	3168	3007	15.59
6	A	3153	2993	12.76
7	A	3119	2961	24.19
8	A	3065	2909	32.50
9	A	1738	1650	5.37
10	A	1708	1621	6.86
11	A	1542	1464	8.97
12	A	1529	1451	6.19
13	A	1486	1411	2.84
14	A	1461	1387	1.28
15	A	1372	1302	0.06
16	A	1357	1288	0.51
17	A	1334	1266	0.88
18	A	1164	1105	1.36
19	A	1098	1042	0.63
20	A	1089	1034	0.70
21	A	1038	985	19.89
22	A	1023	971	17.42
23	A	1006	955	12.30
24	A	927	880	24.88
25	A	922	876	17.19
26	A	827	785	1.73
27	A	663	629	4.03
28	A	578	549	3.09
29	A	390	370	1.60
30	A	248	236	1.94
31	A	220	208	0.79
32	A	184	175	1.03
33	A	136	129	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	2.164	-0.607	-0.103
C2	1.463	0.520	0.094
C3	0.012	0.662	-0.079
C4	-0.893	-0.300	0.160
C5	-2.370	-0.153	-0.047
H6	1.690	-1.519	-0.451
H7	3.234	-0.645	0.071
H8	1.999	1.420	0.391
H9	-0.342	1.639	-0.407
H10	-0.548	-1.259	0.543
H11	-2.625	0.845	-0.412
H12	-2.742	-0.885	-0.774
H13	-2.922	-0.328	0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3408	2.4982	3.0840	4.5574	1.0854	1.0842	2.0920	3.3785	2.8629	5.0135	4.9594	5.1882
C2	1.3408		1.4683	2.4960	3.8948	2.1221	2.1191	1.0888	2.1822	2.7221	4.1319	4.5175	4.5357
C3	2.4982	1.4683		1.3425	2.5183	2.7769	3.4798	2.1777	1.0897	2.0954	2.6640	3.2342	3.2426
C4	3.0840	2.4960	1.3425		1.4987	2.9214	4.1424	3.3728	2.0942	1.0890	2.1532	2.1520	2.1540
C5	4.5574	3.8948	2.5183	1.4987		4.3033	5.6268	4.6644	2.7308	2.2120	1.0933	1.0963	1.0960
H6	1.0854	2.1221	2.7769	2.9214	4.3033		1.8487	3.0723	3.7555	2.4625	4.9203	4.4890	4.9472
H7	1.0842	2.1191	3.4798	4.1424	5.6268	1.8487		2.4268	4.2694	3.8599	6.0641	6.0397	6.2172
H8	2.0920	1.0888	2.1777	3.3728	4.6644	3.0723	2.4268		2.4827	3.6993	4.7278	5.3984	5.2450
H9	3.3785	2.1822	1.0897	2.0942	2.7308	3.7555	4.2694	2.4827		3.0567	2.4168	3.5020	3.4916
H10	2.8629	2.7221	2.0954	1.0890	2.2120	2.4625	3.8599	3.6993	3.0567		3.1071	2.5861	2.5731
H11	5.0135	4.1319	2.6640	2.1532	1.0933	4.9203	6.0641	4.7278	2.4168	3.1071		1.7714	1.7733
H12	4.9594	4.5175	3.2342	2.1520	1.0963	4.4890	6.0397	5.3984	3.5020	2.5861	1.7714		1.7585
H13	5.1882	4.5357	3.2426	2.1540	1.0960	4.9472	6.2172	5.2450	3.4916	2.5731	1.7733	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.513	C1	C2	H8	118.499
C2	C1	H6	121.655	C2	C1	H7	121.461
C2	C3	C4	125.186	C2	C3	H9	116.312
C3	C2	H8	115.980	C3	C4	C5	124.750
C3	C4	H10	118.656	C4	C3	H9	118.490
C4	C5	H11	111.388	C4	C5	H12	111.106
C4	C5	H13	111.289	C5	C4	H10	116.589
H6	C1	H7	116.881	H11	C5	H12	107.998
H11	C5	H13	108.194	H12	C5	H13	106.671

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

using model chemistry: B2PLYP/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	-0.361
2	C	-0.114
3	C	-0.162
4	C	-0.111
5	C	-0.503
6	H	0.156
7	H	0.156
8	H	0.152
9	H	0.146
10	H	0.151
11	H	0.162
12	H	0.164
13	H	0.164

	x	y	z
x	11.463	-0.041	-0.061
y	-0.041	7.812	-0.002
z	-0.061	-0.002	4.181

<r²>	159.931
(<r²>)^1/2	12.646

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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