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	hartrees
Energy at 0K	-195.361549
Energy at 298.15K	-195.368883
HF Energy	-195.361549
Nuclear repulsion energy	156.493162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3010	5.12
2	A	3113	3005	10.23
3	A	3101	2994	33.31
4	A	3038	2932	20.88
5	A	3009	2905	36.40
6	A	2052	1981	40.90
7	A	1507	1455	6.18
8	A	1495	1443	0.64
9	A	1480	1428	5.97
10	A	1423	1374	4.76
11	A	1383	1335	14.66
12	A	1343	1297	1.20
13	A	1157	1117	1.24
14	A	1089	1051	2.80
15	A	1001	966	0.34
16	A	882	852	59.09
17	A	843	814	2.41
18	A	639	617	4.54
19	A	362	349	4.16
20	A	152	147	0.52
21	A	3187	3076	3.05
22	A	3102	2995	31.16
23	A	3028	2923	16.20
24	A	1499	1447	8.65
25	A	1294	1249	0.26
26	A	1109	1070	2.44
27	A	1028	992	0.30
28	A	908	876	15.66
29	A	796	768	2.81
30	A	528	510	3.51
31	A	335	324	8.76
32	A	246	237	0.05
33	A	102	98	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-1.398	0.429	0.000
C2	-1.474	-1.095	0.000
C3	0.000	1.005	0.000
C4	1.113	0.328	0.000
C5	2.232	-0.340	0.000
H6	-1.930	0.828	0.872
H7	-1.930	0.828	-0.872
H8	-0.985	-1.516	-0.881
H9	-2.514	-1.426	0.000
H10	-0.985	-1.516	0.881
H11	0.068	2.092	0.000
H12	2.719	-0.629	-0.925
H13	2.719	-0.629	0.925

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5258	1.5120	2.5133	3.7100	1.0961	1.0961	2.1744	2.1654	2.1744	2.2168	4.3508	4.3508
C2	1.5258		2.5659	2.9531	3.7819	2.1594	2.1594	1.0917	1.0917	1.0917	3.5403	4.3196	4.3196
C3	1.5120	2.5659		1.3029	2.6056	2.1248	2.1248	2.8464	3.4978	2.8464	1.0887	3.3051	3.3051
C4	2.5133	2.9531	1.3029		1.3027	3.2044	3.2044	2.9293	4.0298	2.9293	2.0499	2.0864	2.0864
C5	3.7100	3.7819	2.6056	1.3027		4.4088	4.4088	3.5365	4.8687	3.5365	3.2547	1.0853	1.0853
H6	1.0961	2.1594	2.1248	3.2044	4.4088		1.7435	3.0747	2.4864	2.5263	2.5197	5.1928	4.8723
H7	1.0961	2.1594	2.1248	3.2044	4.4088	1.7435		2.5263	2.4864	3.0747	2.5197	4.8723	5.1928
H8	2.1744	1.0917	2.8464	2.9293	3.5365	3.0747	2.5263		1.7668	1.7615	3.8600	3.8095	4.2156
H9	2.1654	1.0917	3.4978	4.0298	4.8687	2.4864	2.4864	1.7668		1.7668	4.3643	5.3743	5.3743
H10	2.1744	1.0917	2.8464	2.9293	3.5365	2.5263	3.0747	1.7615	1.7668		3.8600	4.2156	3.8095
H11	2.2168	3.5403	1.0887	2.0499	3.2547	2.5197	2.5197	3.8600	4.3643	3.8600		3.9104	3.9104
H12	4.3508	4.3196	3.3051	2.0864	1.0853	5.1928	4.8723	3.8095	5.3743	4.2156	3.9104		1.8503
H13	4.3508	4.3196	3.3051	2.0864	1.0853	4.8723	5.1928	4.2156	5.3743	3.8095	3.9104	1.8503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.259	C1	C2	H9	110.544
C1	C2	H10	111.259	C1	C3	C4	126.300
C1	C3	H11	115.987	C2	C1	C3	115.267
C2	C1	H6	109.807	C2	C1	H7	109.807
C3	C1	H6	108.052	C3	C1	H7	108.052
C3	C4	C5	179.560	C4	C3	H11	117.713
C4	C5	H12	121.522	C4	C5	H13	121.522
H6	C1	H7	105.375	H8	C2	H9	108.036
H8	C2	H10	107.564	H9	C2	H10	108.036
H12	C5	H13	116.955

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

using model chemistry: B3LYP/TZVP

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	-0.181
2	C	-0.346
3	C	-0.204
4	C	0.043
5	C	-0.309
6	H	0.117
7	H	0.117
8	H	0.118
9	H	0.118
10	H	0.118
11	H	0.143
12	H	0.133
13	H	0.133

	x	y	z	Total
	-0.491	0.031	0.000	0.492
CHELPG
AIM
ESP

	x	y	z
x	12.456	-1.968	0.000
y	-1.968	8.385	0.000
z	0.000	0.000	6.570

<r²>	146.071
(<r²>)^1/2	12.086

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

using model chemistry: B3LYP/TZVP

States and conformations

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