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	hartrees
Energy at 0K	-195.281629
Energy at 298.15K	-195.289096
Nuclear repulsion energy	153.349274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3131	11.70
2	A	3176	3044	18.57
3	A	3169	3037	32.54
4	A	3165	3033	4.77
5	A	3161	3029	2.04
6	A	3142	3011	6.68
7	A	3040	2913	34.82
8	A	1745	1673	22.48
9	A	1685	1615	9.23
10	A	1470	1408	8.07
11	A	1443	1382	8.45
12	A	1393	1335	3.17
13	A	1329	1274	3.07
14	A	1316	1261	0.55
15	A	1287	1233	1.65
16	A	1213	1163	1.24
17	A	1116	1069	0.19
18	A	987	946	11.36
19	A	908	870	7.65
20	A	486	465	0.02
21	A	454	435	0.50
22	A	198	190	1.98
23	A	3100	2971	15.49
24	A	1452	1391	7.40
25	A	1052	1009	1.78
26	A	1041	998	43.67
27	A	983	942	14.91
28	A	939	900	35.88
29	A	850	815	7.13
30	A	649	622	2.97
31	A	264	253	1.91
32	A	215	206	0.28
33	A	139	133	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	-2.415	0.781	0.000
C2	-1.409	-0.104	0.000
C3	0.000	0.252	0.000
C4	1.002	-0.641	0.000
C5	2.455	-0.303	0.000
H6	-2.226	1.856	0.000
H7	-3.456	0.462	0.000
H8	-1.640	-1.173	0.000
H9	0.237	1.320	0.000
H10	0.748	-1.705	0.000
H11	2.616	0.782	0.000
H12	2.959	-0.726	0.881
H13	2.959	-0.726	-0.881

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3412	2.4728	3.7021	4.9901	1.0905	1.0884	2.1027	2.7069	4.0238	5.0316	5.6514	5.6514
C2	1.3412		1.4530	2.4699	3.8690	2.1238	2.1241	1.0934	2.1769	2.6856	4.1211	4.4991	4.4991
C3	2.4728	1.4530		1.3427	2.5174	2.7436	3.4622	2.1730	1.0942	2.0956	2.6692	3.2391	3.2391
C4	3.7021	2.4699	1.3427		1.4918	4.0814	4.5926	2.6956	2.1054	1.0943	2.1513	2.1479	2.1479
C5	4.9901	3.8690	2.5174	1.4918		5.1554	5.9605	4.1870	2.7488	2.2096	1.0965	1.0999	1.0999
H6	1.0905	2.1238	2.7436	4.0814	5.1554		1.8586	3.0848	2.5211	4.6396	4.9602	5.8596	5.8596
H7	1.0884	2.1241	3.4622	4.5926	5.9605	1.8586		2.4431	3.7916	4.7293	6.0804	6.5835	6.5835
H8	2.1027	1.0934	2.1730	2.6956	4.1870	3.0848	2.4431		3.1212	2.4466	4.6837	4.7044	4.7044
H9	2.7069	2.1769	1.0942	2.1054	2.7488	2.5211	3.7916	3.1212		3.0686	2.4392	3.5179	3.5179
H10	4.0238	2.6856	2.0956	1.0943	2.2096	4.6396	4.7293	2.4466	3.0686		3.1106	2.5741	2.5741
H11	5.0316	4.1211	2.6692	2.1513	1.0965	4.9602	6.0804	4.6837	2.4392	3.1106		1.7800	1.7800
H12	5.6514	4.4991	3.2391	2.1479	1.0999	5.8596	6.5835	4.7044	3.5179	2.5741	1.7800		1.7626
H13	5.6514	4.4991	3.2391	2.1479	1.0999	5.8596	6.5835	4.7044	3.5179	2.5741	1.7800	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.443	C1	C2	H8	119.112
C2	C1	H6	121.363	C2	C1	H7	121.566
C2	C3	C4	124.080	C2	C3	H9	116.733
C3	C2	H8	116.445	C3	C4	C5	125.194
C3	C4	H10	118.255	C4	C3	H9	119.187
C4	C5	H11	111.529	C4	C5	H12	111.038
C4	C5	H13	111.038	C5	C4	H10	116.551
H6	C1	H7	117.071	H11	C5	H12	108.275
H11	C5	H13	108.275	H12	C5	H13	106.493

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

using model chemistry: mPW1PW91/aug-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	0.315
2	C	0.982
3	C	1.654
4	C	0.073
5	C	0.026
6	H	-0.482
7	H	-0.450
8	H	-0.663
9	H	-0.677
10	H	-0.637
11	H	-0.220
12	H	0.039
13	H	0.039

	x	y	z	Total
	0.677	-0.216	0.000	0.711
CHELPG
AIM
ESP

	x	y	z
x	15.607	-2.763	0.000
y	-2.763	9.473	0.000
z	0.000	0.000	6.877

<r²>	173.364
(<r²>)^1/2	13.167

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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