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	hartrees
Energy at 0K	-195.095268
Energy at 298.15K	-195.102718
HF Energy	-195.095268
Nuclear repulsion energy	155.895882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3112	18.64
2	A'	3180	3048	37.43
3	A'	3173	3041	14.81
4	A'	3155	3024	17.03
5	A'	3154	3023	3.04
6	A'	3141	3010	3.58
7	A'	3044	2918	29.77
8	A'	1746	1674	11.25
9	A'	1685	1615	3.40
10	A'	1505	1442	9.69
11	A'	1479	1418	16.82
12	A'	1427	1368	4.35
13	A'	1400	1342	1.59
14	A'	1329	1274	0.94
15	A'	1298	1244	1.90
16	A'	1201	1151	1.43
17	A'	1071	1026	0.02
18	A'	977	936	13.80
19	A'	907	870	2.54
20	A'	619	593	5.61
21	A'	389	373	4.43
22	A'	218	209	0.26
23	A"	3093	2965	21.17
24	A"	1496	1434	9.88
25	A"	1062	1018	1.27
26	A"	1040	997	15.80
27	A"	990	949	2.07
28	A"	925	886	55.11
29	A"	806	773	7.53
30	A"	644	617	34.65
31	A"	359	344	0.33
32	A"	143	137	0.00
33	A"	120	115	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	2.388	0.151	0.000
C2	1.101	-0.209	0.000
C3	0.000	0.736	0.000
C4	-1.309	0.448	0.000
C5	-1.947	-0.901	0.000
H6	2.685	1.196	0.000
H7	3.186	-0.584	0.000
H8	0.859	-1.270	0.000
H9	0.287	1.787	0.000
H10	-2.003	1.288	0.000
H11	-1.227	-1.720	0.000
H12	-2.592	-1.024	0.877
H13	-2.592	-1.024	-0.877

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3359	2.4583	3.7083	4.4599	1.0872	1.0848	2.0863	2.6631	4.5350	4.0694	5.1910	5.1910
C2	1.3359		1.4511	2.4977	3.1251	2.1178	2.1182	1.0879	2.1560	3.4455	2.7748	3.8823	3.8823
C3	2.4583	1.4511		1.3403	2.5435	2.7244	3.4485	2.1825	1.0894	2.0771	2.7454	3.2539	3.2539
C4	3.7083	2.4977	1.3403		1.4917	4.0636	4.6115	2.7662	2.0833	1.0892	2.1693	2.1409	2.1409
C5	4.4599	3.1251	2.5435	1.4917		5.0845	5.1421	2.8303	3.4948	2.1889	1.0908	1.0960	1.0960
H6	1.0872	2.1178	2.7244	4.0636	5.0845		1.8494	3.0684	2.4703	4.6888	4.8791	5.7923	5.7923
H7	1.0848	2.1182	3.4485	4.6115	5.1421	1.8494		2.4252	3.7453	5.5156	4.5559	5.8605	5.8605
H8	2.0863	1.0879	2.1825	2.7662	2.8303	3.0684	2.4252		3.1103	3.8381	2.1339	3.5696	3.5696
H9	2.6631	2.1560	1.0894	2.0833	3.4948	2.4703	3.7453	3.1103		2.3433	3.8197	4.1186	4.1186
H10	4.5350	3.4455	2.0771	1.0892	2.1889	4.6888	5.5156	3.8381	2.3433		3.1059	2.5420	2.5420
H11	4.0694	2.7748	2.7454	2.1693	1.0908	4.8791	4.5559	2.1339	3.8197	3.1059		1.7658	1.7658
H12	5.1910	3.8823	3.2539	2.1409	1.0960	5.7923	5.8605	3.5696	4.1186	2.5420	1.7658		1.7542
H13	5.1910	3.8823	3.2539	2.1409	1.0960	5.7923	5.8605	3.5696	4.1186	2.5420	1.7658	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.731	C1	C2	H8	118.443
C2	C1	H6	121.509	C2	C1	H7	121.749
C2	C3	C4	126.920	C2	C3	H9	115.391
C3	C2	H8	117.826	C3	C4	C5	127.741
C3	C4	H10	117.138	C4	C3	H9	117.689
C4	C5	H11	113.366	C4	C5	H12	110.723
C4	C5	H13	110.723	C5	C4	H10	115.121
H6	C1	H7	116.742	H11	C5	H12	107.699
H11	C5	H13	107.699	H12	C5	H13	106.318

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

using model chemistry: PBE1PBE/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	-0.453
2	C	-0.199
3	C	-0.203
4	C	-0.194
5	C	-0.698
6	H	0.215
7	H	0.219
8	H	0.204
9	H	0.198
10	H	0.204
11	H	0.231
12	H	0.237
13	H	0.237

	x	y	z	Total
	-0.496	-0.219	0.000	0.542
CHELPG
AIM
ESP

	x	y	z
x	14.739	0.926	0.000
y	0.926	7.546	0.000
z	0.000	0.000	4.639

<r²>	155.652
(<r²>)^1/2	12.476

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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