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	hartrees
Energy at 0K	-195.365817
Energy at 298.15K	-195.373155
Nuclear repulsion energy	156.660511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3076	3.17
2	A	3114	3010	5.41
3	A	3110	3006	10.45
4	A	3096	2993	31.03
5	A	3096	2993	33.64
6	A	3034	2933	20.83
7	A	3020	2919	17.11
8	A	3004	2904	35.24
9	A	2048	1979	39.69
10	A	1505	1454	5.29
11	A	1496	1446	7.46
12	A	1493	1443	0.73
13	A	1477	1428	4.98
14	A	1420	1372	4.08
15	A	1382	1336	14.94
16	A	1341	1296	1.09
17	A	1292	1249	0.12
18	A	1154	1116	1.28
19	A	1107	1070	2.36
20	A	1088	1052	2.84
21	A	1027	992	0.50
22	A	999	966	0.36
23	A	908	877	14.55
24	A	880	850	51.45
25	A	844	815	2.38
26	A	793	767	2.79
27	A	639	617	4.02
28	A	529	511	3.58
29	A	362	350	3.66
30	A	337	326	7.20
31	A	242	234	0.05
32	A	152	146	0.39
33	A	104	100	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.369	0.511	0.001
C2	1.532	-1.005	-0.000
C3	-0.059	1.004	-0.000
C4	-1.129	0.262	-0.001
C5	-2.204	-0.471	0.000
H6	1.878	0.939	-0.869
H7	1.877	0.938	0.871
H8	1.067	-1.453	0.879
H9	2.588	-1.278	0.000
H10	1.068	-1.451	-0.880
H11	-0.191	2.083	-0.001
H12	-2.672	-0.789	0.925
H13	-2.674	-0.791	-0.923

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5243	1.5109	2.5107	3.7063	1.0949	1.0949	2.1717	2.1640	2.1717	2.2154	4.3449	4.3466
C2	1.5243		2.5625	2.9476	3.7747	2.1576	2.1576	1.0905	1.0904	1.0905	3.5364	4.3107	4.3115
C3	1.5109	2.5625		1.3021	2.6038	2.1236	2.1235	2.8415	3.4943	2.8413	1.0872	3.3014	3.3029
C4	2.5107	2.9476	1.3021		1.3018	3.2021	3.2018	2.9220	4.0234	2.9220	2.0479	2.0842	2.0844
C5	3.7063	3.7747	2.6038	1.3018		4.4058	4.4046	3.5269	4.8599	3.5282	3.2521	1.0839	1.0839
H6	1.0949	2.1576	2.1236	3.2021	4.4058		1.7408	3.0715	2.4851	2.5242	2.5186	5.1874	4.8695
H7	1.0949	2.1576	2.1235	3.2018	4.4046	1.7408		2.5242	2.4852	3.0714	2.5191	4.8659	5.1879
H8	2.1717	1.0905	2.8415	2.9220	3.5269	3.0715	2.5242		1.7650	1.7591	3.8544	3.7984	4.2049
H9	2.1640	1.0904	3.4943	4.0234	4.8599	2.4851	2.4852	1.7650		1.7650	4.3609	5.3634	5.3644
H10	2.1717	1.0905	2.8413	2.9220	3.5282	2.5242	3.0714	1.7591	1.7650		3.8539	4.2062	3.8004
H11	2.2154	3.5364	1.0872	2.0479	3.2521	2.5186	2.5191	3.8544	4.3609	3.8539		3.9060	3.9076
H12	4.3449	4.3107	3.3014	2.0842	1.0839	5.1874	4.8659	3.7984	5.3634	4.2062	3.9060		1.8483
H13	4.3466	4.3115	3.3029	2.0844	1.0839	4.8695	5.1879	4.2049	5.3644	3.8004	3.9076	1.8483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.227	C1	C2	H9	110.612
C1	C2	H10	111.222	C1	C3	C4	126.231
C1	C3	H11	116.055	C2	C1	C3	115.187
C2	C1	H6	109.840	C2	C1	H7	109.840
C3	C1	H6	108.101	C3	C1	H7	108.097
C3	C4	C5	179.566	C4	C3	H11	117.713
C4	C5	H12	121.494	C4	C5	H13	121.514
H6	C1	H7	105.295	H8	C2	H9	108.055
H8	C2	H10	107.528	H9	C2	H10	108.055
H12	C5	H13	116.991

All results from a given calculation for C₅H₈ (1,2-Pentadiene)

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	C	-0.111	0.258
2	C	-0.301	-0.271
3	C	-0.142	-0.299
4	C	0.071	0.126
5	C	-0.363	-0.524
6	H	0.092	-0.016
7	H	0.092	-0.016
8	H	0.099	0.076
9	H	0.095	0.052
10	H	0.099	0.076
11	H	0.129	0.129
12	H	0.120	0.204
13	H	0.120	0.204

	x	y	z	Total
	0.469	0.072	0.002	0.475
CHELPG
AIM
ESP	0.427	0.060	0.001	0.431

	x	y	z
x	12.213	2.110	0.001
y	2.110	8.651	-0.002
z	0.001	-0.002	6.556

<r²>	145.651
(<r²>)^1/2	12.069

All results from a given calculation for C5H8 (1,2-Pentadiene)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (1,2-Pentadiene)