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	hartrees
Energy at 0K	-194.297586
Energy at 298.15K	-194.305248
Nuclear repulsion energy	154.355804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3296	3091	24.67
2	A	3220	3020	2.11
3	A	3203	3004	10.01
4	A	3074	2883	27.25
5	A	1782	1671	0.31
6	A	1573	1475	7.61
7	A	1540	1445	0.03
8	A	1395	1308	0.00
9	A	1328	1245	0.00
10	A	1146	1075	1.49
11	A	1070	1003	13.64
12	A	1008	945	52.06
13	A	954	894	3.94
14	A	702	659	8.77
15	A	391	367	0.45
16	A	308	289	0.22
17	A	88	82	0.01
18	A	3296	3091	30.83
19	A	3217	3017	9.87
20	A	3203	3004	33.36
21	A	3115	2922	19.54
22	A	1769	1659	12.47
23	A	1541	1445	3.19
24	A	1404	1316	0.76
25	A	1392	1305	2.81
26	A	1234	1157	2.07
27	A	1072	1005	16.12
28	A	1012	949	19.33
29	A	1006	944	32.58
30	A	953	894	6.11
31	A	634	595	12.16
32	A	469	440	1.90
33	A	91	85	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.663
C2	0.000	1.260	-0.185
C3	0.000	-1.260	-0.185
C4	0.962	2.191	-0.171
C5	-0.962	-2.191	-0.171
H6	-0.882	-0.007	1.318
H7	0.882	0.007	1.318
H8	-0.855	1.376	-0.849
H9	0.855	-1.376	-0.849
H10	0.917	3.073	-0.801
H11	-0.917	-3.073	-0.801
H12	1.831	2.108	0.476
H13	-1.831	-2.108	0.476

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5188	1.5188	2.5343	2.5343	1.0985	1.0985	2.2163	2.2163	3.5255	3.5255	2.7986	2.7986
C2	1.5188		2.5195	1.3390	3.5826	2.1546	2.1460	1.0891	2.8491	2.1234	4.4715	2.1235	3.8899
C3	1.5188	2.5195		3.5826	1.3390	2.1460	2.1546	2.8491	1.0891	4.4715	2.1234	3.8899	2.1235
C4	2.5343	1.3390	3.5826		4.7861	3.2327	2.6441	2.1040	3.6324	1.0847	5.6251	1.0867	5.1674
C5	2.5343	3.5826	1.3390	4.7861		2.6441	3.2327	3.6324	2.1040	5.6251	1.0847	5.1674	1.0867
H6	1.0985	2.1546	2.1460	3.2327	2.6441		1.7650	2.5709	3.0963	4.1492	3.7267	3.5422	2.4539
H7	1.0985	2.1460	2.1546	2.6441	3.2327	1.7650		3.0963	2.5709	3.7267	4.1492	2.4539	3.5422
H8	2.2163	1.0891	2.8491	2.1040	3.6324	2.5709	3.0963		3.2393	2.4546	4.4493	3.0836	3.8528
H9	2.2163	2.8491	1.0891	3.6324	2.1040	3.0963	2.5709	3.2393		4.4493	2.4546	3.8528	3.0836
H10	3.5255	2.1234	4.4715	1.0847	5.6251	4.1492	3.7267	2.4546	4.4493		6.4141	1.8430	6.0023
H11	3.5255	4.4715	2.1234	5.6251	1.0847	3.7267	4.1492	4.4493	2.4546	6.4141		6.0023	1.8430
H12	2.7986	2.1235	3.8899	1.0867	5.1674	3.5422	2.4539	3.0836	3.8528	1.8430	6.0023		5.5845
H13	2.7986	3.8899	2.1235	5.1674	1.0867	2.4539	3.5422	3.8528	3.0836	6.0023	1.8430	5.5845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.830	C1	C2	H8	115.403
C1	C3	C5	124.830	C1	C3	H9	115.403
C2	C1	C3	112.079	C2	C1	H6	109.769
C2	C1	H7	109.095	C2	C4	H10	122.004
C2	C4	H12	121.844	C3	C1	H6	109.095
C3	C1	H7	109.769	C3	C5	H11	122.004
C3	C5	H13	121.844	C4	C2	H8	119.764
C5	C3	H9	119.764	H6	C1	H7	106.898
H10	C4	H12	116.152	H11	C5	H13	116.152

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

using model chemistry: CISD/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	-0.410
2	C	-0.109
3	C	-0.109
4	C	-0.366
5	C	-0.366
6	H	0.177
7	H	0.177
8	H	0.180
9	H	0.180
10	H	0.164
11	H	0.164
12	H	0.159
13	H	0.159

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: CISD/6-31G

States and conformations

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