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	hartrees
Energy at 0K	-195.365808
Energy at 298.15K	-195.373156
HF Energy	-195.365808
Nuclear repulsion energy	156.657822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3075	3.27
2	A	3113	3010	5.26
3	A	3109	3005	10.68
4	A	3096	2993	30.54
5	A	3096	2993	33.09
6	A	3034	2933	21.07
7	A	3019	2919	16.82
8	A	3004	2904	35.88
9	A	2048	1980	39.65
10	A	1505	1455	5.38
11	A	1497	1447	7.49
12	A	1493	1443	0.89
13	A	1477	1428	5.28
14	A	1420	1373	4.07
15	A	1382	1336	15.07
16	A	1341	1297	0.92
17	A	1292	1249	0.11
18	A	1154	1116	1.36
19	A	1107	1070	2.33
20	A	1088	1052	2.83
21	A	1027	992	0.50
22	A	999	966	0.34
23	A	907	876	14.48
24	A	880	850	51.47
25	A	844	816	2.43
26	A	794	767	2.78
27	A	639	617	4.05
28	A	529	511	3.58
29	A	363	351	3.65
30	A	337	325	7.23
31	A	248	240	0.04
32	A	151	146	0.39
33	A	105	101	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.371	0.511	0.000
C2	1.532	-1.006	-0.000
C3	-0.059	1.005	0.000
C4	-1.128	0.262	-0.000
C5	-2.204	-0.472	0.000
H6	1.877	0.938	-0.871
H7	1.877	0.937	0.871
H8	1.067	-1.452	0.880
H9	2.587	-1.278	-0.000
H10	1.067	-1.452	-0.880
H11	-0.192	2.084	0.000
H12	-2.673	-0.787	0.925
H13	-2.675	-0.787	-0.924

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5259	1.5122	2.5114	3.7075	1.0943	1.0943	2.1724	2.1641	2.1724	2.2165	4.3465	4.3478
C2	1.5259		2.5637	2.9466	3.7737	2.1578	2.1578	1.0902	1.0904	1.0902	3.5378	4.3106	4.3122
C3	1.5122	2.5637		1.3022	2.6045	2.1244	2.1243	2.8417	3.4950	2.8416	1.0871	3.3015	3.3025
C4	2.5114	2.9466	1.3022		1.3023	3.2015	3.2018	2.9209	4.0223	2.9202	2.0485	2.0840	2.0842
C5	3.7075	3.7737	2.6045	1.3023		4.4052	4.4052	3.5264	4.8589	3.5260	3.2529	1.0839	1.0839
H6	1.0943	2.1578	2.1244	3.2015	4.4052		1.7423	3.0710	2.4845	2.5230	2.5208	5.1872	4.8681
H7	1.0943	2.1578	2.1243	3.2018	4.4052	1.7423		2.5228	2.4847	3.0710	2.5207	4.8666	5.1883
H8	2.1724	1.0902	2.8417	2.9209	3.5264	3.0710	2.5228		1.7652	1.7598	3.8544	3.7989	4.2071
H9	2.1641	1.0904	3.4950	4.0223	4.8589	2.4845	2.4847	1.7652		1.7652	4.3619	5.3636	5.3652
H10	2.1724	1.0902	2.8416	2.9202	3.5260	2.5230	3.0710	1.7598	1.7652		3.8544	4.2052	3.8004
H11	2.2165	3.5378	1.0871	2.0485	3.2529	2.5208	2.5207	3.8544	4.3619	3.8544		3.9056	3.9062
H12	4.3465	4.3106	3.3015	2.0840	1.0839	5.1872	4.8666	3.7989	5.3636	4.2052	3.9056		1.8494
H13	4.3478	4.3122	3.3025	2.0842	1.0839	4.8681	5.1883	4.2071	5.3652	3.8004	3.9062	1.8494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.186	C1	C2	H9	110.515
C1	C2	H10	111.187	C1	C3	C4	126.176
C1	C3	H11	116.064	C2	C1	C3	115.098
C2	C1	H6	109.785	C2	C1	H7	109.784
C3	C1	H6	108.110	C3	C1	H7	108.102
C3	C4	C5	179.519	C4	C3	H11	117.760
C4	C5	H12	121.434	C4	C5	H13	121.456
H6	C1	H7	105.510	H8	C2	H9	108.095
H8	C2	H10	107.630	H9	C2	H10	108.095
H12	C5	H13	117.108

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

using model chemistry: B3LYPultrafine/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
1	C	-0.111
2	C	-0.301
3	C	-0.142
4	C	0.071
5	C	-0.363
6	H	0.092
7	H	0.092
8	H	0.099
9	H	0.095
10	H	0.099
11	H	0.129
12	H	0.120
13	H	0.120

	x	y	z	Total
	-0.469	0.072	0.000	0.475
CHELPG
AIM
ESP

	x	y	z
x	12.181	-2.093	-0.002
y	-2.093	8.638	0.001
z	-0.002	0.001	6.533

<r²>	145.661
(<r²>)^1/2	12.069

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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