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	hartrees
Energy at 0K	-195.191578
Energy at 298.15K	-195.199045
HF Energy	-194.920507
Nuclear repulsion energy	153.838729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3118	12.28
2	A'	3163	3034	8.99
3	A'	3157	3029	34.96
4	A'	3150	3022	12.39
5	A'	3145	3017	1.18
6	A'	3123	2996	8.47
7	A'	3038	2915	32.39
8	A'	1719	1650	15.36
9	A'	1665	1597	6.28
10	A'	1505	1444	8.66
11	A'	1464	1404	4.37
12	A'	1423	1365	3.03
13	A'	1341	1287	3.10
14	A'	1326	1272	0.50
15	A'	1305	1252	1.80
16	A'	1216	1167	1.17
17	A'	1107	1062	0.03
18	A'	996	955	9.01
19	A'	914	877	5.97
20	A'	484	465	0.02
21	A'	454	436	0.46
22	A'	197	189	1.79
23	A"	3087	2962	18.41
24	A"	1492	1431	6.32
25	A"	1073	1029	0.61
26	A"	1051	1008	42.73
27	A"	988	948	10.77
28	A"	932	894	36.01
29	A"	850	815	5.51
30	A"	653	626	2.40
31	A"	262	251	1.97
32	A"	212	204	0.14
33	A"	137	132	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.415	0.764	0.000
C2	-1.409	-0.115	0.000
C3	0.000	0.252	0.000
C4	1.002	-0.634	0.000
C5	2.456	-0.285	0.000
H6	-2.234	1.831	0.000
H7	-3.446	0.443	0.000
H8	-1.626	-1.177	0.000
H9	0.223	1.314	0.000
H10	0.761	-1.692	0.000
H11	2.605	0.793	0.000
H12	2.957	-0.700	0.876
H13	2.957	-0.700	-0.876

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3358	2.4689	3.6916	4.9831	1.0821	1.0800	2.0951	2.6946	4.0152	5.0205	5.6368	5.6368
C2	1.3358		1.4556	2.4657	3.8689	2.1132	2.1126	1.0846	2.1686	2.6830	4.1154	4.4914	4.4914
C3	2.4689	1.4556		1.3368	2.5143	2.7362	3.4518	2.1647	1.0855	2.0877	2.6610	3.2278	3.2278
C4	3.6916	2.4657	1.3368		1.4959	4.0677	4.5766	2.6836	2.0978	1.0856	2.1466	2.1440	2.1440
C5	4.9831	3.8689	2.5143	1.4959		5.1459	5.9476	4.1790	2.7471	2.2032	1.0886	1.0913	1.0913
H6	1.0821	2.1132	2.7362	4.0677	5.1459		1.8422	3.0687	2.5109	4.6245	4.9497	5.8418	5.8418
H7	1.0800	2.1126	3.4518	4.5766	5.9476	1.8422		2.4369	3.7711	4.7186	6.0618	6.5637	6.5637
H8	2.0951	1.0846	2.1647	2.6836	4.1790	3.0687	2.4369		3.1024	2.4425	4.6678	4.6909	4.6909
H9	2.6946	2.1686	1.0855	2.0978	2.7471	2.5109	3.7711	3.1024		3.0543	2.4388	3.5074	3.5074
H10	4.0152	2.6830	2.0877	1.0856	2.2032	4.6245	4.7186	2.4425	3.0543		3.0950	2.5643	2.5643
H11	5.0205	4.1154	2.6610	2.1466	1.0886	4.9497	6.0618	4.6678	2.4388	3.0950		1.7667	1.7667
H12	5.6368	4.4914	3.2278	2.1440	1.0913	5.8418	6.5637	4.6909	3.5074	2.5643	1.7667		1.7525
H13	5.6368	4.4914	3.2278	2.1440	1.0913	5.8418	6.5637	4.6909	3.5074	2.5643	1.7667	1.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.316	C1	C2	H8	119.545
C2	C1	H6	121.505	C2	C1	H7	121.620
C2	C3	C4	123.958	C2	C3	H9	116.407
C3	C2	H8	116.139	C3	C4	C5	125.049
C3	C4	H10	118.675	C4	C3	H9	119.635
C4	C5	H11	111.342	C4	C5	H12	110.964
C4	C5	H13	110.964	C5	C4	H10	116.276
H6	C1	H7	116.874	H11	C5	H12	108.288
H11	C5	H13	108.288	H12	C5	H13	106.831

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (E)-)

using model chemistry: B2PLYP/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	-0.324
2	C	-0.060
3	C	-0.110
4	C	-0.131
5	C	-0.274
6	H	0.117
7	H	0.124
8	H	0.124
9	H	0.117
10	H	0.121
11	H	0.097
12	H	0.100
13	H	0.100

	x	y	z
x	14.463	-2.654	0.000
y	-2.654	8.938	0.000
z	0.000	0.000	5.487

<r²>	172.658
(<r²>)^1/2	13.140

All results from a given calculation for C5H8 (1,3-Pentadiene, (E)-)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (E)-)