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	hartrees
Energy at 0K	-193.374753
Energy at 298.15K	-193.382248
HF Energy	-192.869196
Nuclear repulsion energy	153.815600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3068	18.31
2	A	3125	3003	3.28
3	A	3111	2990	3.87
4	A	3007	2891	18.99
5	A	1694	1628	0.08
6	A	1545	1485	7.16
7	A	1514	1455	0.07
8	A	1358	1305	0.00
9	A	1301	1251	0.00
10	A	1114	1071	0.32
11	A	1023	983	14.99
12	A	952	915	39.33
13	A	914	878	5.47
14	A	670	644	7.57
15	A	378	364	0.35
16	A	307	295	0.47
17	A	81	78	0.03
18	A	3192	3068	23.27
19	A	3124	3003	8.30
20	A	3111	2990	23.79
21	A	3048	2930	11.87
22	A	1680	1615	8.52
23	A	1507	1448	2.26
24	A	1360	1307	0.26
25	A	1350	1298	2.15
26	A	1187	1141	2.27
27	A	1022	983	16.08
28	A	953	916	20.33
29	A	951	914	19.77
30	A	915	879	4.86
31	A	604	581	12.56
32	A	458	441	1.62
33	A	84	80	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.697
C2	0.000	1.259	-0.174
C3	0.000	-1.259	-0.174
C4	0.989	2.169	-0.195
C5	-0.989	-2.169	-0.195
H6	-0.892	-0.008	1.346
H7	0.892	0.008	1.346
H8	-0.872	1.378	-0.823
H9	0.872	-1.378	-0.823
H10	0.955	3.046	-0.840
H11	-0.955	-3.046	-0.840
H12	1.873	2.070	0.439
H13	-1.873	-2.070	0.439

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5316	1.5316	2.5450	2.5450	1.1028	1.1028	2.2294	2.2294	3.5433	3.5433	2.8031	2.8031
C2	1.5316		2.5189	1.3438	3.5680	2.1710	2.1616	1.0932	2.8527	2.1326	4.4601	2.1306	3.8688
C3	1.5316	2.5189		3.5680	1.3438	2.1616	2.1710	2.8527	1.0932	4.4601	2.1326	3.8688	2.1306
C4	2.5450	1.3438	3.5680		4.7673	3.2634	2.6555	2.1176	3.6039	1.0898	5.6027	1.0916	5.1534
C5	2.5450	3.5680	1.3438	4.7673		2.6555	3.2634	3.6039	2.1176	5.6027	1.0898	5.1534	1.0916
H6	1.1028	2.1710	2.1616	3.2634	2.6555		1.7833	2.5740	3.1131	4.1857	3.7435	3.5751	2.4569
H7	1.1028	2.1616	2.1710	2.6555	3.2634	1.7833		3.1131	2.5740	3.7435	4.1857	2.4569	3.5751
H8	2.2294	1.0932	2.8527	2.1176	3.6039	2.5740	3.1131		3.2618	2.4742	4.4248	3.0990	3.8055
H9	2.2294	2.8527	1.0932	3.6039	2.1176	3.1131	2.5740	3.2618		4.4248	2.4742	3.8055	3.0990
H10	3.5433	2.1326	4.4601	1.0898	5.6027	4.1857	3.7435	2.4742	4.4248		6.3845	1.8522	5.9838
H11	3.5433	4.4601	2.1326	5.6027	1.0898	3.7435	4.1857	4.4248	2.4742	6.3845		5.9838	1.8522
H12	2.8031	2.1306	3.8688	1.0916	5.1534	3.5751	2.4569	3.0990	3.8055	1.8522	5.9838		5.5825
H13	2.8031	3.8688	2.1306	5.1534	1.0916	2.4569	3.5751	3.8055	3.0990	5.9838	1.8522	5.5825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.403	C1	C2	H8	115.263
C1	C3	C5	124.403	C1	C3	H9	115.263
C2	C1	C3	110.634	C2	C1	H6	109.928
C2	C1	H7	109.197	C2	C4	H10	122.057
C2	C4	H12	121.716	C3	C1	H6	109.197
C3	C1	H7	109.928	C3	C5	H11	122.057
C3	C5	H13	121.716	C4	C2	H8	120.322
C5	C3	H9	120.322	H6	C1	H7	107.911
H10	C4	H12	116.227	H11	C5	H13	116.227

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

using model chemistry: QCISD/3-21G*

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	-0.506
2	C	-0.199
3	C	-0.199
4	C	-0.419
5	C	-0.419
6	H	0.227
7	H	0.227
8	H	0.229
9	H	0.229
10	H	0.211
11	H	0.211
12	H	0.204
13	H	0.204

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: QCISD/3-21G*

States and conformations

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