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	hartrees
Energy at 0K	-195.381731
Energy at 298.15K	-195.389291
HF Energy	-195.381731
Nuclear repulsion energy	155.472809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3095	13.54
2	A	3136	3019	2.27
3	A	3129	3012	5.43
4	A	3010	2897	19.38
5	A	1711	1647	0.95
6	A	1477	1422	6.73
7	A	1454	1400	0.05
8	A	1326	1276	0.16
9	A	1264	1217	0.04
10	A	1090	1049	2.90
11	A	1034	995	9.60
12	A	958	922	43.68
13	A	915	881	4.31
14	A	682	657	11.15
15	A	376	361	0.52
16	A	303	292	0.14
17	A	90	87	0.01
18	B	3215	3095	17.12
19	B	3136	3019	7.17
20	B	3129	3012	25.98
21	B	3047	2933	13.09
22	B	1695	1632	31.16
23	B	1456	1401	3.80
24	B	1333	1283	0.18
25	B	1310	1261	4.47
26	B	1172	1128	3.02
27	B	1037	999	14.62
28	B	968	932	3.04
29	B	956	921	41.55
30	B	901	868	9.38
31	B	619	596	12.42
32	B	456	439	3.30
33	B	105	101	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.660
C2	0.000	1.250	-0.178
C3	0.000	-1.250	-0.178
C4	0.956	2.169	-0.174
C5	-0.956	-2.169	-0.174
H6	-0.881	-0.008	1.310
H7	0.881	0.008	1.310
H8	-0.856	1.374	-0.835
H9	0.856	-1.374	-0.835
H10	0.902	3.047	-0.804
H11	-0.902	-3.047	-0.804
H12	1.827	2.079	0.464
H13	-1.827	-2.079	0.464

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5052	1.5052	2.5131	2.5131	1.0943	1.0943	2.2039	2.2039	3.4991	3.4991	2.7746	2.7746
C2	1.5052		2.4996	1.3262	3.5501	2.1385	2.1289	1.0860	2.8369	2.1061	4.4350	2.1067	3.8511
C3	1.5052	2.4996		3.5501	1.3262	2.1289	2.1385	2.8369	1.0860	4.4350	2.1061	3.8511	2.1067
C4	2.5131	1.3262	3.5501		4.7409	3.2120	2.6227	2.0860	3.6056	1.0818	5.5731	1.0838	5.1184
C5	2.5131	3.5501	1.3262	4.7409		2.6227	3.2120	3.6056	2.0860	5.5731	1.0818	5.1184	1.0838
H6	1.0943	2.1385	2.1289	3.2120	2.6227		1.7613	2.5520	3.0793	4.1209	3.7020	3.5219	2.4289
H7	1.0943	2.1289	2.1385	2.6227	3.2120	1.7613		3.0793	2.5520	3.7020	4.1209	2.4289	3.5219
H8	2.2039	1.0860	2.8369	2.0860	3.6056	2.5520	3.0793		3.2375	2.4271	4.4216	3.0631	3.8148
H9	2.2039	2.8369	1.0860	3.6056	2.0860	3.0793	2.5520	3.2375		4.4216	2.4271	3.8148	3.0631
H10	3.4991	2.1061	4.4350	1.0818	5.5731	4.1209	3.7020	2.4271	4.4216		6.3559	1.8442	5.9441
H11	3.4991	4.4350	2.1061	5.5731	1.0818	3.7020	4.1209	4.4216	2.4271	6.3559		5.9441	1.8442
H12	2.7746	2.1067	3.8511	1.0838	5.1184	3.5219	2.4289	3.0631	3.8148	1.8442	5.9441		5.5353
H13	2.7746	3.8511	2.1067	5.1184	1.0838	2.4289	3.5219	3.8148	3.0631	5.9441	1.8442	5.5353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.024	C1	C2	H8	115.593
C1	C3	C5	125.024	C1	C3	H9	115.593
C2	C1	C3	112.264	C2	C1	H6	109.696
C2	C1	H7	108.939	C2	C4	H10	121.668
C2	C4	H12	121.562	C3	C1	H6	108.939
C3	C1	H7	109.696	C3	C5	H11	121.668
C3	C5	H13	121.562	C4	C2	H8	119.379
C5	C3	H9	119.379	H6	C1	H7	107.178
H10	C4	H12	116.770	H11	C5	H13	116.770

All results from a given calculation for C₅H₈ (1,4-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	-0.018
2	C	-0.123
3	C	-0.123
4	C	-0.226
5	C	-0.226
6	H	0.066
7	H	0.066
8	H	0.104
9	H	0.104
10	H	0.103
11	H	0.103
12	H	0.086
13	H	0.086

	x	y	z
x	9.162	2.861	0.000
y	2.861	11.651	0.000
z	0.000	0.000	7.114

<r²>	158.819
(<r²>)^1/2	12.602

All results from a given calculation for C5H8 (1,4-Pentadiene)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₈ (1,4-Pentadiene)