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	hartrees
Energy at 0K	-195.312248
Energy at 298.15K	-195.319661
Nuclear repulsion energy	153.154289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3108	18.09
2	A	3163	3030	5.10
3	A	3151	3019	58.57
4	A	3142	3010	11.31
5	A	3139	3007	1.18
6	A	3116	2985	9.56
7	A	3028	2901	39.81
8	A	1740	1667	13.53
9	A	1691	1620	3.73
10	A	1521	1457	7.54
11	A	1474	1412	2.52
12	A	1441	1380	3.49
13	A	1350	1293	2.54
14	A	1335	1279	0.34
15	A	1312	1257	2.76
16	A	1221	1170	0.99
17	A	1109	1063	0.27
18	A	999	957	9.38
19	A	917	879	5.81
20	A	483	463	0.00
21	A	453	434	0.42
22	A	197	189	1.72
23	A	3072	2943	25.79
24	A	1508	1444	6.12
25	A	1075	1029	0.11
26	A	1055	1011	31.51
27	A	990	948	6.08
28	A	919	880	36.77
29	A	847	811	6.00
30	A	648	621	1.03
31	A	260	249	1.83
32	A	214	205	0.04
33	A	139	133	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.418	0.790	0.000
C2	-1.414	-0.099	0.000
C3	0.000	0.251	0.000
C4	1.000	-0.645	0.000
C5	2.462	-0.311	0.000
H6	-2.231	1.862	0.000
H7	-3.458	0.478	0.000
H8	-1.646	-1.164	0.000
H9	0.239	1.316	0.000
H10	0.748	-1.707	0.000
H11	2.628	0.771	0.000
H12	2.967	-0.733	0.880
H13	2.967	-0.733	-0.880

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3411	2.4775	3.7077	5.0029	1.0879	1.0858	2.1013	2.7084	4.0327	5.0466	5.6652	5.6652
C2	1.3411		1.4561	2.4752	3.8815	2.1236	2.1243	1.0908	2.1749	2.6948	4.1345	4.5130	4.5130
C3	2.4775	1.4561		1.3432	2.5254	2.7514	3.4656	2.1705	1.0914	2.0963	2.6794	3.2475	3.2475
C4	3.7077	2.4752	1.3432		1.4992	4.0897	4.5979	2.6967	2.1039	1.0915	2.1579	2.1563	2.1563
C5	5.0029	3.8815	2.5254	1.4992		5.1714	5.9725	4.1954	2.7552	2.2104	1.0952	1.0989	1.0989
H6	1.0879	2.1236	2.7514	4.0897	5.1714		1.8496	3.0819	2.5290	4.6489	4.9800	5.8758	5.8758
H7	1.0858	2.1243	3.4656	4.5979	5.9725	1.8496		2.4457	3.7906	4.7402	6.0936	6.5973	6.5973
H8	2.1013	1.0908	2.1705	2.6967	4.1954	3.0819	2.4457		3.1148	2.4549	4.6920	4.7158	4.7158
H9	2.7084	2.1749	1.0914	2.1039	2.7552	2.5290	3.7906	3.1148		3.0658	2.4510	3.5238	3.5238
H10	4.0327	2.6948	2.0963	1.0915	2.2104	4.6489	4.7402	2.4549	3.0658		3.1109	2.5781	2.5781
H11	5.0466	4.1345	2.6794	2.1579	1.0952	4.9800	6.0936	4.6920	2.4510	3.1109		1.7754	1.7754
H12	5.6652	4.5130	3.2475	2.1563	1.0989	5.8758	6.5973	4.7158	3.5238	2.5781	1.7754		1.7601
H13	5.6652	4.5130	3.2475	2.1563	1.0989	5.8758	6.5973	4.7158	3.5238	2.5781	1.7754	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.627	C1	C2	H8	119.198
C2	C1	H6	121.570	C2	C1	H7	121.810
C2	C3	C4	124.264	C2	C3	H9	116.516
C3	C2	H8	116.175	C3	C4	C5	125.276
C3	C4	H10	118.496	C4	C3	H9	119.220
C4	C5	H11	111.610	C4	C5	H12	111.257
C4	C5	H13	111.257	C5	C4	H10	116.228
H6	C1	H7	116.620	H11	C5	H12	108.033
H11	C5	H13	108.033	H12	C5	H13	106.429

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

using model chemistry: B3LYPultrafine/6-31G*

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	-0.360
2	C	-0.059
3	C	-0.100
4	C	-0.105
5	C	-0.490
6	H	0.138
7	H	0.141
8	H	0.123
9	H	0.117
10	H	0.124
11	H	0.155
12	H	0.158
13	H	0.158

	x	y	z	Total
	0.541	-0.207	0.000	0.579
CHELPG
AIM
ESP

	x	y	z
x	13.687	-2.765	0.000
y	-2.765	8.252	0.000
z	0.000	0.000	3.820

<r²>	173.691
(<r²>)^1/2	13.179

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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