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	hartrees
Energy at 0K	-194.992836
Energy at 298.15K	-195.000252
HF Energy	-194.992836
Nuclear repulsion energy	154.330144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3148	22.32
2	A'	3109	3066	58.23
3	A'	3102	3060	5.60
4	A'	3095	3052	10.00
5	A'	3084	3042	7.97
6	A'	3071	3029	1.52
7	A'	2966	2925	32.67
8	A'	1679	1656	9.83
9	A'	1630	1607	2.15
10	A'	1489	1469	9.70
11	A'	1465	1445	12.38
12	A'	1414	1395	7.80
13	A'	1395	1375	0.60
14	A'	1318	1300	0.56
15	A'	1293	1275	1.52
16	A'	1189	1173	2.73
17	A'	1061	1047	0.35
18	A'	970	957	15.17
19	A'	892	879	2.51
20	A'	618	610	5.88
21	A'	387	382	3.76
22	A'	217	214	0.16
23	A"	3021	2979	22.35
24	A"	1481	1461	9.89
25	A"	1054	1039	0.10
26	A"	1021	1007	14.50
27	A"	975	962	1.24
28	A"	914	902	60.39
29	A"	795	784	8.66
30	A"	637	628	30.02
31	A"	351	347	0.08
32	A"	150	148	0.01
33	A"	123	121	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	2.414	0.161	0.000
C2	1.108	-0.204	0.000
C3	0.000	0.744	0.000
C4	-1.328	0.447	0.000
C5	-1.961	-0.918	0.000
H6	2.715	1.214	0.000
H7	3.221	-0.577	0.000
H8	0.861	-1.272	0.000
H9	0.289	1.804	0.000
H10	-2.036	1.287	0.000
H11	-1.224	-1.735	0.000
H12	-2.611	-1.051	0.886
H13	-2.611	-1.051	-0.886

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3558	2.4837	3.7537	4.5066	1.0958	1.0931	2.1136	2.6865	4.5904	4.1022	5.2450	5.2450
C2	1.3558		1.4579	2.5221	3.1517	2.1428	2.1454	1.0973	2.1679	3.4795	2.7899	3.9165	3.9165
C3	2.4837	1.4579		1.3611	2.5704	2.7555	3.4812	2.1922	1.0985	2.1069	2.7644	3.2900	3.2900
C4	3.7537	2.5221	1.3611		1.5045	4.1155	4.6633	2.7838	2.1108	1.0982	2.1848	2.1621	2.1621
C5	4.5066	3.1517	2.5704	1.5045		5.1394	5.1936	2.8444	3.5311	2.2063	1.1013	1.1069	1.1069
H6	1.0958	2.1428	2.7555	4.1155	5.1394		1.8615	3.1020	2.4967	4.7511	4.9205	5.8554	5.8554
H7	1.0931	2.1454	3.4812	4.6633	5.1936	1.8615		2.4605	3.7769	5.5774	4.5929	5.9183	5.9183
H8	2.1136	1.0973	2.1922	2.7838	2.8444	3.1020	2.4605		3.1287	3.8655	2.1350	3.5903	3.5903
H9	2.6865	2.1679	1.0985	2.1108	3.5311	2.4967	3.7769	3.1287		2.3810	3.8483	4.1645	4.1645
H10	4.5904	3.4795	2.1069	1.0982	2.2063	4.7511	5.5774	3.8655	2.3810		3.1298	2.5658	2.5658
H11	4.1022	2.7899	2.7644	2.1848	1.1013	4.9205	4.5929	2.1350	3.8483	3.1298		1.7833	1.7833
H12	5.2450	3.9165	3.2900	2.1621	1.1069	5.8554	5.9183	3.5903	4.1645	2.5658	1.7833		1.7721
H13	5.2450	3.9165	3.2900	2.1621	1.1069	5.8554	5.9183	3.5903	4.1645	2.5658	1.7833	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.907	C1	C2	H8	118.615
C2	C1	H6	121.500	C2	C1	H7	121.982
C2	C3	C4	126.900	C2	C3	H9	115.275
C3	C2	H8	117.479	C3	C4	C5	127.465
C3	C4	H10	117.499	C4	C3	H9	117.825
C4	C5	H11	113.049	C4	C5	H12	110.856
C4	C5	H13	110.856	C5	C4	H10	115.036
H6	C1	H7	116.517	H11	C5	H12	107.718
H11	C5	H13	107.718	H12	C5	H13	106.347

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

using model chemistry: PBEPBE/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	-0.340
2	C	-0.073
3	C	-0.120
4	C	-0.117
5	C	-0.509
6	H	0.138
7	H	0.138
8	H	0.130
9	H	0.125
10	H	0.131
11	H	0.161
12	H	0.168
13	H	0.168

	x	y	z	Total
	-0.564	-0.242	0.000	0.614
CHELPG
AIM
ESP

	x	y	z
x	14.597	0.846	0.000
y	0.846	7.329	0.000
z	0.000	0.000	3.648

<r²>	158.235
(<r²>)^1/2	12.579

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

using model chemistry: PBEPBE/6-31G

States and conformations

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