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	hartrees
Energy at 0K	-195.286375
Energy at 298.15K	-195.293867
HF Energy	-195.286375
Nuclear repulsion energy	155.384527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3106	15.32
2	A	3165	3028	9.00
3	A	3155	3018	44.65
4	A	3153	3016	7.60
5	A	3141	3005	12.24
6	A	3129	2993	11.40
7	A	3098	2963	22.07
8	A	3039	2907	32.76
9	A	1750	1674	9.25
10	A	1718	1643	10.10
11	A	1499	1433	14.03
12	A	1485	1420	9.32
13	A	1454	1391	5.57
14	A	1421	1359	1.24
15	A	1355	1296	0.05
16	A	1332	1274	0.28
17	A	1319	1262	0.71
18	A	1149	1099	0.92
19	A	1085	1038	0.91
20	A	1078	1031	1.26
21	A	1038	993	21.45
22	A	1015	971	18.64
23	A	1001	957	24.43
24	A	958	917	45.91
25	A	915	876	7.59
26	A	844	807	1.39
27	A	671	642	7.06
28	A	580	555	3.89
29	A	397	380	1.82
30	A	252	241	2.66
31	A	224	215	0.86
32	A	187	179	1.51
33	A	147	141	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	2.158	-0.600	-0.112
C2	1.461	0.512	0.107
C3	0.010	0.655	-0.092
C4	-0.890	-0.290	0.173
C5	-2.365	-0.154	-0.048
H6	1.689	-1.499	-0.499
H7	3.226	-0.643	0.076
H8	1.981	1.404	0.450
H9	-0.328	1.620	-0.468
H10	-0.550	-1.234	0.594
H11	-2.619	0.826	-0.458
H12	-2.725	-0.919	-0.744
H13	-2.914	-0.290	0.889

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3308	2.4879	3.0777	4.5463	1.0860	1.0845	2.0888	3.3523	2.8698	4.9982	4.9342	5.1799
C2	1.3308		1.4709	2.4847	3.8866	2.1128	2.1097	1.0885	2.1814	2.7069	4.1310	4.5043	4.5159
C3	2.4879	1.4709		1.3321	2.5101	2.7610	3.4716	2.1772	1.0894	2.0869	2.6606	3.2223	3.2263
C4	3.0777	2.4847	1.3321		1.4978	2.9265	4.1321	3.3456	2.0915	1.0890	2.1527	2.1451	2.1469
C5	4.5463	3.8866	2.5101	1.4978		4.2952	5.6138	4.6444	2.7338	2.2086	1.0924	1.0948	1.0946
H6	1.0860	2.1128	2.7610	2.9265	4.2952		1.8508	3.0685	3.7148	2.5050	4.8958	4.4580	4.9573
H7	1.0845	2.1097	3.4716	4.1321	5.6138	1.8508		2.4249	4.2484	3.8561	6.0506	6.0129	6.2034
H8	2.0888	1.0885	2.1772	3.3456	4.6444	3.0685	2.4249		2.4944	3.6591	4.7250	5.3824	5.1991
H9	3.3523	2.1814	1.0894	2.0915	2.7338	3.7148	4.2484	2.4944		3.0538	2.4249	3.5026	3.4894
H10	2.8698	2.7069	2.0869	1.0890	2.2086	2.5050	3.8561	3.6591	3.0538		3.1046	2.5732	2.5633
H11	4.9982	4.1310	2.6606	2.1527	1.0924	4.8958	6.0506	4.7250	2.4249	3.1046		1.7718	1.7742
H12	4.9342	4.5043	3.2223	2.1451	1.0948	4.4580	6.0129	5.3824	3.5026	2.5732	1.7718		1.7601
H13	5.1799	4.5159	3.2263	2.1469	1.0946	4.9573	6.2034	5.1991	3.4894	2.5633	1.7742	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.172	C1	C2	H8	119.063
C2	C1	H6	121.580	C2	C1	H7	121.396
C2	C3	C4	124.790	C2	C3	H9	116.061
C3	C2	H8	115.760	C3	C4	C5	124.895
C3	C4	H10	118.738	C4	C3	H9	119.139
C4	C5	H11	111.460	C4	C5	H12	110.707
C4	C5	H13	110.859	C5	C4	H10	116.362
H6	C1	H7	117.021	H11	C5	H12	108.209
H11	C5	H13	108.436	H12	C5	H13	107.014

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

using model chemistry: wB97X-D/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	-0.230
2	C	-0.134
3	C	-0.124
4	C	-0.155
5	C	-0.305
6	H	0.117
7	H	0.120
8	H	0.115
9	H	0.110
10	H	0.115
11	H	0.117
12	H	0.127
13	H	0.127

	x	y	z	Total
	-0.478	-0.024	0.036	0.480
CHELPG
AIM
ESP

	x	y	z
x	12.146	-0.064	-0.147
y	-0.064	8.454	-0.020
z	-0.147	-0.020	5.160

<r²>	159.130
(<r²>)^1/2	12.615

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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