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	hartrees
Energy at 0K	-195.290337
Energy at 298.15K	-195.297717
HF Energy	-195.290337
Nuclear repulsion energy	157.245810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3019	6.05
2	A'	3151	3014	4.73
3	A'	3133	2997	31.20
4	A'	3059	2926	19.48
5	A'	3046	2914	35.53
6	A'	2078	1988	53.16
7	A'	1512	1447	7.77
8	A'	1502	1437	0.73
9	A'	1487	1423	6.38
10	A'	1425	1363	5.24
11	A'	1381	1321	12.69
12	A'	1356	1297	1.36
13	A'	1161	1110	1.95
14	A'	1098	1050	2.78
15	A'	1007	963	0.47
16	A'	885	847	53.56
17	A'	860	823	2.51
18	A'	645	617	5.69
19	A'	371	355	4.22
20	A'	152	145	0.56
21	A"	3230	3090	1.69
22	A"	3133	2997	29.20
23	A"	3073	2939	12.04
24	A"	1501	1436	8.93
25	A"	1297	1240	0.09
26	A"	1113	1064	2.77
27	A"	1035	990	1.43
28	A"	901	862	14.86
29	A"	802	767	3.33
30	A"	522	499	3.32
31	A"	343	328	9.69
32	A"	258	247	0.00
33	A"	97	93	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.391	0.439	0.000
C2	-1.444	-1.080	0.000
C3	0.000	1.016	0.000
C4	1.103	0.329	0.000
C5	2.195	-0.376	0.000
H6	-1.921	0.831	0.872
H7	-1.921	0.831	-0.872
H8	-0.947	-1.489	-0.880
H9	-2.477	-1.426	0.000
H10	-0.947	-1.489	0.880
H11	0.078	2.099	0.000
H12	2.677	-0.663	-0.927
H13	2.677	-0.663	0.927

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5208	1.5062	2.4970	3.6784	1.0929	1.0929	2.1660	2.1585	2.1660	2.2167	4.3158	4.3158
C2	1.5208		2.5456	2.9108	3.7067	2.1544	2.1544	1.0900	1.0897	1.0900	3.5250	4.2442	4.2442
C3	1.5062	2.5456		1.2995	2.5996	2.1180	2.1180	2.8192	3.4786	2.8192	1.0860	3.2931	3.2931
C4	2.4970	2.9108	1.2995		1.3002	3.1873	3.1873	2.8782	3.9873	2.8782	2.0457	2.0785	2.0785
C5	3.6784	3.7067	2.5996	1.3002		4.3776	4.3776	3.4480	4.7890	3.4480	3.2575	1.0830	1.0830
H6	1.0929	2.1544	2.1180	3.1873	4.3776		1.7444	3.0661	2.4826	2.5161	2.5231	5.1585	4.8351
H7	1.0929	2.1544	2.1180	3.1873	4.3776	1.7444		2.5161	2.4826	3.0661	2.5231	4.8351	5.1585
H8	2.1660	1.0900	2.8192	2.8782	3.4480	3.0661	2.5161		1.7661	1.7600	3.8343	3.7174	4.1329
H9	2.1585	1.0897	3.4786	3.9873	4.7890	2.4826	2.4826	1.7661		1.7661	4.3539	5.2920	5.2920
H10	2.1660	1.0900	2.8192	2.8782	3.4480	2.5161	3.0661	1.7600	1.7661		3.8343	4.1329	3.7174
H11	2.2167	3.5250	1.0860	2.0457	3.2575	2.5231	2.5231	3.8343	4.3539	3.8343		3.9044	3.9044
H12	4.3158	4.2442	3.2931	2.0785	1.0830	5.1585	4.8351	3.7174	5.2920	4.1329	3.9044		1.8533
H13	4.3158	4.2442	3.2931	2.0785	1.0830	4.8351	5.1585	4.1329	5.2920	3.7174	3.9044	1.8533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.044	C1	C2	H9	110.467
C1	C2	H10	111.044	C1	C3	C4	125.573
C1	C3	H11	116.622	C2	C1	C3	114.481
C2	C1	H6	109.946	C2	C1	H7	109.946
C3	C1	H6	108.104	C3	C1	H7	108.104
C3	C4	C5	179.072	C4	C3	H11	117.806
C4	C5	H12	121.151	C4	C5	H13	121.151
H6	C1	H7	105.886	H8	C2	H9	108.246
H8	C2	H10	107.678	H9	C2	H10	108.246
H12	C5	H13	117.654

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

using model chemistry: wB97X-D/aug-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	-0.199
2	C	-0.932
3	C	-0.753
4	C	0.891
5	C	-1.116
6	H	0.238
7	H	0.238
8	H	0.292
9	H	0.167
10	H	0.292
11	H	0.299
12	H	0.292
13	H	0.292

	x	y	z	Total
	-0.496	0.023	0.000	0.497
CHELPG
AIM
ESP

	x	y	z
x	12.626	-1.677	0.000
y	-1.677	9.047	0.000
z	0.000	0.000	7.229

<r²>	143.679
(<r²>)^1/2	11.987

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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