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	hartrees
Energy at 0K	-195.069001
Energy at 298.15K	-195.076310
HF Energy	-195.069001
Nuclear repulsion energy	154.861612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3121	20.82
2	A'	3082	3050	56.01
3	A'	3075	3043	4.22
4	A'	3064	3033	14.72
5	A'	3059	3028	8.39
6	A'	3046	3015	1.89
7	A'	2955	2925	31.09
8	A'	1665	1647	11.18
9	A'	1616	1599	3.25
10	A'	1458	1443	9.89
11	A'	1433	1418	16.56
12	A'	1379	1364	4.74
13	A'	1356	1342	1.69
14	A'	1287	1273	1.04
15	A'	1260	1246	1.96
16	A'	1164	1152	1.57
17	A'	1037	1027	0.00
18	A'	949	939	14.61
19	A'	880	870	3.51
20	A'	603	597	5.22
21	A'	379	376	4.16
22	A'	210	208	0.19
23	A"	2998	2967	21.60
24	A"	1450	1434	9.37
25	A"	1022	1011	1.82
26	A"	997	986	15.42
27	A"	942	932	2.63
28	A"	869	860	49.23
29	A"	775	767	6.77
30	A"	620	614	31.71
31	A"	345	341	0.25
32	A"	146	144	0.00
33	A"	120	119	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	2.405	0.162	0.000
C2	1.107	-0.202	0.000
C3	0.000	0.738	0.000
C4	-1.321	0.443	0.000
C5	-1.958	-0.913	0.000
H6	2.704	1.215	0.000
H7	3.211	-0.577	0.000
H8	0.868	-1.272	0.000
H9	0.283	1.799	0.000
H10	-2.022	1.287	0.000
H11	-1.232	-1.737	0.000
H12	-2.609	-1.041	0.882
H13	-2.609	-1.041	-0.882

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3480	2.4736	3.7367	4.4937	1.0950	1.0924	2.1022	2.6802	4.5685	4.1029	5.2318	5.2318
C2	1.3480		1.4528	2.5124	3.1467	2.1348	2.1362	1.0963	2.1639	3.4658	2.7978	3.9111	3.9111
C3	2.4736	1.4528		1.3531	2.5611	2.7459	3.4694	2.1895	1.0978	2.0953	2.7648	3.2790	3.2790
C4	3.7367	2.5124	1.3531		1.4984	4.0981	4.6445	2.7804	2.1001	1.0972	2.1822	2.1544	2.1544
C5	4.4937	3.1467	2.5611	1.4984		5.1247	5.1793	2.8484	3.5180	2.2005	1.0986	1.1041	1.1041
H6	1.0950	2.1348	2.7459	4.0981	5.1247		1.8620	3.0914	2.4901	4.7270	4.9199	5.8395	5.8395
H7	1.0924	2.1362	3.4694	4.6445	5.1793	1.8620		2.4437	3.7698	5.5547	4.5912	5.9046	5.9046
H8	2.1022	1.0963	2.1895	2.7804	2.8484	3.0914	2.4437		3.1258	3.8600	2.1503	3.5948	3.5948
H9	2.6802	2.1639	1.0978	2.1001	3.5180	2.4901	3.7698	3.1258		2.3619	3.8468	4.1484	4.1484
H10	4.5685	3.4658	2.0953	1.0972	2.2005	4.7270	5.5547	3.8600	2.3619		3.1256	2.5573	2.5573
H11	4.1029	2.7978	2.7648	2.1822	1.0986	4.9199	4.5912	2.1503	3.8468	3.1256		1.7780	1.7780
H12	5.2318	3.9111	3.2790	2.1544	1.1041	5.8395	5.9046	3.5948	4.1484	2.5573	1.7780		1.7643
H13	5.2318	3.9111	3.2790	2.1544	1.1041	5.8395	5.9046	3.5948	4.1484	2.5573	1.7780	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.015	C1	C2	H8	118.280
C2	C1	H6	121.483	C2	C1	H7	121.823
C2	C3	C4	127.076	C2	C3	H9	115.370
C3	C2	H8	117.705	C3	C4	C5	127.761
C3	C4	H10	117.167	C4	C3	H9	117.554
C4	C5	H11	113.447	C4	C5	H12	110.841
C4	C5	H13	110.841	C5	C4	H10	115.072
H6	C1	H7	116.694	H11	C5	H12	107.650
H11	C5	H13	107.650	H12	C5	H13	106.069

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

using model chemistry: PBEPBE/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	-0.433
2	C	-0.172
3	C	-0.181
4	C	-0.179
5	C	-0.676
6	H	0.201
7	H	0.205
8	H	0.185
9	H	0.180
10	H	0.189
11	H	0.222
12	H	0.229
13	H	0.229

	x	y	z	Total
	-0.534	-0.232	0.000	0.582
CHELPG
AIM
ESP

	x	y	z
x	15.351	0.912	0.000
y	0.912	7.920	0.000
z	0.000	0.000	4.726

<r²>	157.750
(<r²>)^1/2	12.560

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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