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	hartrees
Energy at 0K	-195.312245
Energy at 298.15K	-195.319656
Nuclear repulsion energy	153.159893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3117	18.13
2	A	3164	3038	5.11
3	A	3152	3027	59.31
4	A	3143	3018	10.36
5	A	3140	3015	1.05
6	A	3116	2993	9.84
7	A	3029	2908	39.87
8	A	1740	1671	13.46
9	A	1691	1623	3.75
10	A	1521	1460	7.51
11	A	1474	1416	2.53
12	A	1441	1384	3.52
13	A	1350	1296	2.55
14	A	1335	1282	0.34
15	A	1312	1260	2.75
16	A	1221	1173	0.97
17	A	1109	1065	0.25
18	A	998	959	9.34
19	A	917	881	5.86
20	A	484	464	0.00
21	A	454	436	0.43
22	A	197	189	1.71
23	A	3072	2950	25.83
24	A	1507	1447	6.11
25	A	1075	1032	0.11
26	A	1055	1013	31.56
27	A	990	951	6.02
28	A	919	883	36.79
29	A	847	813	6.01
30	A	649	623	1.04
31	A	260	250	1.83
32	A	213	204	0.05
33	A	139	133	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-2.416	0.794	0.000
C2	-1.414	-0.097	0.000
C3	0.000	0.250	0.000
C4	1.000	-0.647	0.000
C5	2.461	-0.314	0.000
H6	-2.226	1.865	0.000
H7	-3.457	0.485	0.000
H8	-1.649	-1.162	0.000
H9	0.240	1.314	0.000
H10	0.747	-1.709	0.000
H11	2.628	0.768	0.000
H12	2.966	-0.736	0.880
H13	2.966	-0.736	-0.880

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3411	2.4768	3.7075	5.0019	1.0879	1.0858	2.1014	2.7069	4.0336	5.0443	5.6646	5.6646
C2	1.3411		1.4560	2.4756	3.8815	2.1234	2.1244	1.0908	2.1746	2.6958	4.1337	4.5134	4.5134
C3	2.4768	1.4560		1.3432	2.5251	2.7500	3.4651	2.1709	1.0914	2.0964	2.6787	3.2474	3.2474
C4	3.7075	2.4756	1.3432		1.4992	4.0884	4.5984	2.6981	2.1037	1.0915	2.1577	2.1564	2.1564
C5	5.0019	3.8815	2.5251	1.4992		5.1688	5.9722	4.1969	2.7542	2.2105	1.0951	1.0989	1.0989
H6	1.0879	2.1234	2.7500	4.0884	5.1688		1.8496	3.0819	2.5265	4.6486	4.9760	5.8734	5.8734
H7	1.0858	2.1244	3.4651	4.5984	5.9722	1.8496		2.4461	3.7892	4.7420	6.0917	6.5974	6.5974
H8	2.1014	1.0908	2.1709	2.6981	4.1969	3.0819	2.4461		3.1149	2.4572	4.6925	4.7177	4.7177
H9	2.7069	2.1746	1.0914	2.1037	2.7542	2.5265	3.7892	3.1149		3.0657	2.4495	3.5229	3.5229
H10	4.0336	2.6958	2.0964	1.0915	2.2105	4.6486	4.7420	2.4572	3.0657		3.1109	2.5784	2.5784
H11	5.0443	4.1337	2.6787	2.1577	1.0951	4.9760	6.0917	4.6925	2.4495	3.1109		1.7754	1.7754
H12	5.6646	4.5134	3.2474	2.1564	1.0989	5.8734	6.5974	4.7177	3.5229	2.5784	1.7754		1.7601
H13	5.6646	4.5134	3.2474	2.1564	1.0989	5.8734	6.5974	4.7177	3.5229	2.5784	1.7754	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.571	C1	C2	H8	119.213
C2	C1	H6	121.554	C2	C1	H7	121.823
C2	C3	C4	124.309	C2	C3	H9	116.497
C3	C2	H8	116.217	C3	C4	C5	125.249
C3	C4	H10	118.505	C4	C3	H9	119.194
C4	C5	H11	111.598	C4	C5	H12	111.264
C4	C5	H13	111.264	C5	C4	H10	116.246
H6	C1	H7	116.623	H11	C5	H12	108.035
H11	C5	H13	108.035	H12	C5	H13	106.424

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	C	-0.359	-0.372	-0.386
2	C	-0.059	0.011	-0.053
3	C	-0.100	-0.169	-0.207
4	C	-0.105	-0.117	-0.032
5	C	-0.490	-0.028	-0.237
6	H	0.138	0.142	0.156
7	H	0.141	0.140	0.155
8	H	0.123	0.081	0.113
9	H	0.117	0.133	0.159
10	H	0.124	0.099	0.092
11	H	0.155	0.022	0.074
12	H	0.158	0.030	0.083
13	H	0.158	0.030	0.083

	x	y	z	Total
	0.539	-0.207	0.000	0.578
CHELPG	0.499	-0.178	0.000	0.530
AIM
ESP	0.544	-0.179	0.000	0.572

	x	y	z
x	13.678	-2.772	0.000
y	-2.772	8.261	0.000
z	0.000	0.000	3.820

<r²>	173.663
(<r²>)^1/2	13.178

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

using model chemistry: B3LYP/6-31G*

States and conformations

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