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	hartrees
Energy at 0K	-195.371118
Energy at 298.15K	-195.378443
HF Energy	-195.371118
Nuclear repulsion energy	156.628353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3002	4.89
2	A'	3114	2998	9.78
3	A'	3100	2984	32.03
4	A'	3037	2924	20.72
5	A'	3008	2895	35.55
6	A'	2045	1969	42.57
7	A'	1504	1448	5.85
8	A'	1493	1438	1.00
9	A'	1478	1423	5.40
10	A'	1420	1367	4.16
11	A'	1382	1330	15.22
12	A'	1342	1292	0.86
13	A'	1155	1112	1.46
14	A'	1088	1048	2.74
15	A'	1000	963	0.35
16	A'	880	847	52.61
17	A'	845	813	2.46
18	A'	639	615	4.69
19	A'	362	348	4.01
20	A'	152	146	0.46
21	A"	3188	3069	2.68
22	A"	3100	2984	29.36
23	A"	3025	2911	15.24
24	A"	1496	1440	7.81
25	A"	1291	1243	0.16
26	A"	1107	1066	2.45
27	A"	1027	989	0.67
28	A"	908	874	14.78
29	A"	793	764	2.73
30	A"	529	509	3.33
31	A"	338	325	8.14
32	A"	243	234	0.04
33	A"	104	101	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	-1.398	0.430	0.000
C2	-1.472	-1.094	0.000
C3	0.000	1.006	0.000
C4	1.112	0.327	0.000
C5	2.229	-0.343	0.000
H6	-1.929	0.827	0.871
H7	-1.929	0.827	-0.871
H8	-0.983	-1.512	-0.880
H9	-2.510	-1.426	0.000
H10	-0.983	-1.512	0.880
H11	0.070	2.091	0.000
H12	2.717	-0.628	-0.925
H13	2.717	-0.628	0.925

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5258	1.5120	2.5121	3.7092	1.0944	1.0944	2.1726	2.1639	2.1726	2.2165	4.3490	4.3490
C2	1.5258		2.5640	2.9482	3.7766	2.1578	2.1578	1.0903	1.0904	1.0903	3.5381	4.3153	4.3153
C3	1.5120	2.5640		1.3027	2.6057	2.1240	2.1240	2.8425	3.4950	2.8425	1.0873	3.3028	3.3028
C4	2.5121	2.9482	1.3027		1.3030	3.2022	3.2022	2.9226	4.0238	2.9226	2.0488	2.0845	2.0845
C5	3.7092	3.7766	2.6057	1.3030		4.4067	4.4067	3.5296	4.8619	3.5296	3.2537	1.0840	1.0840
H6	1.0944	2.1578	2.1240	3.2022	4.4067		1.7423	3.0713	2.4844	2.5231	2.5203	5.1894	4.8689
H7	1.0944	2.1578	2.1240	3.2022	4.4067	1.7423		2.5231	2.4844	3.0713	2.5203	4.8689	5.1894
H8	2.1726	1.0903	2.8425	2.9226	3.5296	3.0713	2.5231		1.7652	1.7601	3.8553	3.8045	4.2108
H9	2.1639	1.0904	3.4950	4.0238	4.8619	2.4844	2.4844	1.7652		1.7652	4.3619	5.3687	5.3687
H10	2.1726	1.0903	2.8425	2.9226	3.5296	2.5231	3.0713	1.7601	1.7652		3.8553	4.2108	3.8045
H11	2.2165	3.5381	1.0873	2.0488	3.2537	2.5203	2.5203	3.8553	4.3619	3.8553		3.9058	3.9058
H12	4.3490	4.3153	3.3028	2.0845	1.0840	5.1894	4.8689	3.8045	5.3687	4.2108	3.9058		1.8502
H13	4.3490	4.3153	3.3028	2.0845	1.0840	4.8689	5.1894	4.2108	5.3687	3.8045	3.9058	1.8502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.202	C1	C2	H9	110.502
C1	C2	H10	111.202	C1	C3	C4	126.208
C1	C3	H11	116.064	C2	C1	C3	115.134
C2	C1	H6	109.787	C2	C1	H7	109.787
C3	C1	H6	108.087	C3	C1	H7	108.087
C3	C4	C5	179.506	C4	C3	H11	117.728
C4	C5	H12	121.410	C4	C5	H13	121.410
H6	C1	H7	105.503	H8	C2	H9	108.084
H8	C2	H10	107.633	H9	C2	H10	108.084
H12	C5	H13	117.175

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.026
2	C	-0.258
3	C	-0.226
4	C	0.036
5	C	-0.246
6	H	0.066
7	H	0.066
8	H	0.085
9	H	0.081
10	H	0.085
11	H	0.107
12	H	0.115
13	H	0.115

	x	y	z	Total
	-0.497	0.033	0.000	0.499
CHELPG
AIM
ESP

	x	y	z
x	12.670	-1.811	0.000
y	-1.811	8.682	0.000
z	0.000	0.000	6.822

<r²>	145.820
(<r²>)^1/2	12.076

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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