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	hartrees
Energy at 0K	-195.296633
Energy at 298.15K	-195.303941
Nuclear repulsion energy	155.745554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3101	3.48
2	A	3117	3024	8.46
3	A	3114	3021	8.59
4	A	3110	3016	30.06
5	A	3109	3016	28.95
6	A	3036	2944	19.87
7	A	3028	2938	20.92
8	A	3005	2915	40.23
9	A	2066	2004	30.43
10	A	1477	1433	6.42
11	A	1470	1426	0.73
12	A	1464	1420	6.20
13	A	1449	1406	2.87
14	A	1402	1360	2.88
15	A	1361	1320	16.86
16	A	1336	1296	0.90
17	A	1277	1238	0.05
18	A	1150	1116	1.60
19	A	1092	1059	2.23
20	A	1084	1052	2.62
21	A	1011	981	0.10
22	A	1000	970	0.38
23	A	893	867	12.29
24	A	862	836	42.71
25	A	851	825	7.72
26	A	787	763	3.33
27	A	635	616	2.53
28	A	521	506	3.91
29	A	359	349	2.58
30	A	337	327	4.91
31	A	252	244	0.05
32	A	152	147	0.25
33	A	103	100	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.379	0.507	-0.000
C2	1.530	-1.013	0.000
C3	-0.050	1.011	0.000
C4	-1.131	0.267	-0.001
C5	-2.217	-0.469	0.000
H6	1.895	0.938	-0.878
H7	1.895	0.938	0.878
H8	1.055	-1.461	0.888
H9	2.593	-1.299	0.000
H10	1.056	-1.461	-0.888
H11	-0.180	2.102	0.001
H12	-2.689	-0.789	0.935
H13	-2.691	-0.789	-0.934

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5273	1.5147	2.5213	3.7257	1.1064	1.1064	2.1833	2.1767	2.1833	2.2301	4.3703	4.3720
C2	1.5273		2.5673	2.9525	3.7857	2.1706	2.1705	1.1019	1.1015	1.1019	3.5531	4.3268	4.3286
C3	1.5147	2.5673		1.3129	2.6247	2.1354	2.1352	2.8498	3.5105	2.8502	1.0984	3.3287	3.3302
C4	2.5213	2.9525	1.3129		1.3119	3.2217	3.2223	2.9252	4.0403	2.9249	2.0668	2.1018	2.1020
C5	3.7257	3.7857	2.6247	1.3119		4.4342	4.4343	3.5325	4.8811	3.5328	3.2803	1.0951	1.0951
H6	1.1064	2.1706	2.1354	3.2217	4.4342		1.7566	3.0954	2.5030	2.5420	2.5367	5.2236	4.9010
H7	1.1064	2.1705	2.1352	3.2223	4.4343	1.7566		2.5421	2.5028	3.0954	2.5360	4.8991	5.2251
H8	2.1833	1.1019	2.8498	2.9252	3.5325	3.0954	2.5421		1.7830	1.7757	3.8740	3.8044	4.2198
H9	2.1767	1.1015	3.5105	4.0403	4.8811	2.5030	2.5028	1.7830		1.7830	4.3886	5.3885	5.3904
H10	2.1833	1.1019	2.8502	2.9249	3.5328	2.5420	3.0954	1.7757	1.7830		3.8747	4.2187	3.8068
H11	2.2301	3.5531	1.0984	2.0668	3.2803	2.5367	2.5360	3.8740	4.3886	3.8747		3.9399	3.9415
H12	4.3703	4.3268	3.3287	2.1018	1.0951	5.2236	4.8991	3.8044	5.3885	4.2187	3.9399		1.8691
H13	4.3720	4.3286	3.3302	2.1020	1.0951	4.9010	5.2251	4.2198	5.3904	3.8068	3.9415	1.8691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.247	C1	C2	H9	110.749
C1	C2	H10	111.249	C1	C3	C4	126.019
C1	C3	H11	116.266	C2	C1	C3	115.116
C2	C1	H6	109.974	C2	C1	H7	109.972
C3	C1	H6	108.100	C3	C1	H7	108.089
C3	C4	C5	179.597	C4	C3	H11	117.715
C4	C5	H12	121.411	C4	C5	H13	121.428
H6	C1	H7	105.090	H8	C2	H9	108.038
H8	C2	H10	107.366	H9	C2	H10	108.038
H12	C5	H13	117.161

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.011
2	C	-0.015
3	C	-0.183
4	C	0.057
5	C	-0.070
6	H	0.025
7	H	0.025
8	H	0.027
9	H	0.014
10	H	0.027
11	H	0.014
12	H	0.045
13	H	0.045

	x	y	z	Total
	0.454	0.072	0.001	0.460
CHELPG
AIM
ESP

	x	y	z
x	11.568	2.362	-0.002
y	2.362	7.870	-0.001
z	-0.002	-0.001	5.836

<r²>	146.644
(<r²>)^1/2	12.110

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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