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	hartrees
Energy at 0K	-195.301162
Energy at 298.15K	-195.308667
HF Energy	-195.301162
Nuclear repulsion energy	155.862888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3099	12.93
2	A	3167	3030	4.05
3	A	3150	3013	3.17
4	A	3038	2907	18.15
5	A	1740	1664	1.17
6	A	1475	1411	6.83
7	A	1452	1389	0.78
8	A	1328	1270	0.19
9	A	1278	1222	0.06
10	A	1100	1053	3.23
11	A	1028	984	8.71
12	A	955	914	39.18
13	A	920	880	10.34
14	A	681	651	11.80
15	A	383	366	0.52
16	A	284	272	0.27
17	A	68	65	0.01
18	B	3240	3099	15.60
19	B	3166	3029	8.95
20	B	3150	3013	20.97
21	B	3083	2949	11.89
22	B	1726	1651	33.70
23	B	1462	1398	5.62
24	B	1341	1283	0.38
25	B	1315	1258	3.20
26	B	1179	1128	3.57
27	B	1033	988	14.69
28	B	981	938	4.76
29	B	949	908	45.44
30	B	901	862	8.46
31	B	604	578	13.16
32	B	460	440	3.62
33	B	96	92	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.663
C2	0.000	1.243	-0.179
C3	0.000	-1.243	-0.179
C4	0.955	2.157	-0.175
C5	-0.955	-2.157	-0.175
H6	-0.881	-0.006	1.311
H7	0.881	0.006	1.311
H8	-0.853	1.364	-0.840
H9	0.853	-1.364	-0.840
H10	0.904	3.031	-0.809
H11	-0.904	-3.031	-0.809
H12	1.823	2.064	0.468
H13	-1.823	-2.064	0.468

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5012	1.5012	2.5031	2.5031	1.0931	1.0931	2.2016	2.2016	3.4890	3.4890	2.7612	2.7612
C2	1.5012		2.4855	1.3219	3.5309	2.1339	2.1273	1.0855	2.8213	2.1008	4.4138	2.1017	3.8314
C3	1.5012	2.4855		3.5309	1.3219	2.1273	2.1339	2.8213	1.0855	4.4138	2.1008	3.8314	2.1017
C4	2.5031	1.3219	3.5309		4.7173	3.2020	2.6151	2.0828	3.5845	1.0815	5.5473	1.0838	5.0940
C5	2.5031	3.5309	1.3219	4.7173		2.6151	3.2020	3.5845	2.0828	5.5473	1.0815	5.0940	1.0838
H6	1.0931	2.1339	2.1273	3.2020	2.6151		1.7615	2.5500	3.0781	4.1112	3.6942	3.5082	2.4161
H7	1.0931	2.1273	2.1339	2.6151	3.2020	1.7615		3.0781	2.5500	3.6942	4.1112	2.4161	3.5082
H8	2.2016	1.0855	2.8213	2.0828	3.5845	2.5500	3.0781		3.2174	2.4221	4.3958	3.0593	3.7957
H9	2.2016	2.8213	1.0855	3.5845	2.0828	3.0781	2.5500	3.2174		4.3958	2.4221	3.7957	3.0593
H10	3.4890	2.1008	4.4138	1.0815	5.5473	4.1112	3.6942	2.4221	4.3958		6.3264	1.8462	5.9190
H11	3.4890	4.4138	2.1008	5.5473	1.0815	3.6942	4.1112	4.3958	2.4221	6.3264		5.9190	1.8462
H12	2.7612	2.1017	3.8314	1.0838	5.0940	3.5082	2.4161	3.0593	3.7957	1.8462	5.9190		5.5085
H13	2.7612	3.8314	2.1017	5.0940	1.0838	2.4161	3.5082	3.7957	3.0593	5.9190	1.8462	5.5085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.783	C1	C2	H8	115.733
C1	C3	C5	124.783	C1	C3	H9	115.733
C2	C1	C3	111.750	C2	C1	H6	109.668
C2	C1	H7	109.148	C2	C4	H10	121.548
C2	C4	H12	121.456	C3	C1	H6	109.148
C3	C1	H7	109.668	C3	C5	H11	121.548
C3	C5	H13	121.456	C4	C2	H8	119.477
C5	C3	H9	119.477	H6	C1	H7	107.357
H10	C4	H12	116.996	H11	C5	H13	116.996

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

using model chemistry: wB97X-D/aug-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	0.142
2	C	-0.361
3	C	-0.361
4	C	-1.059
5	C	-1.059
6	H	0.241
7	H	0.241
8	H	0.472
9	H	0.472
10	H	0.384
11	H	0.384
12	H	0.253
13	H	0.253

	x	y	z
x	9.442	2.560	0.000
y	2.560	11.836	0.000
z	0.000	0.000	7.735

<r²>	157.640
(<r²>)^1/2	12.555

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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