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	hartrees
Energy at 0K	-193.369594
Energy at 298.15K	-193.377121
HF Energy	-192.869649
Nuclear repulsion energy	153.968928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3115	18.07
2	A	3135	3048	3.14
3	A	3122	3035	4.13
4	A	3018	2934	18.56
5	A	1708	1661	0.08
6	A	1549	1506	7.46
7	A	1519	1477	0.04
8	A	1363	1326	0.00
9	A	1305	1269	0.00
10	A	1118	1087	0.32
11	A	1026	997	14.46
12	A	960	934	39.97
13	A	918	893	5.76
14	A	673	655	7.93
15	A	380	370	0.34
16	A	308	299	0.50
17	A	82	80	0.04
18	A	3203	3115	22.93
19	A	3135	3048	8.10
20	A	3122	3036	24.51
21	A	3059	2974	12.30
22	A	1694	1648	5.84
23	A	1513	1471	2.67
24	A	1365	1328	0.64
25	A	1355	1318	1.29
26	A	1192	1159	2.11
27	A	1026	997	15.53
28	A	960	933	40.20
29	A	956	930	0.59
30	A	918	893	5.03
31	A	606	589	12.97
32	A	460	447	1.56
33	A	84	82	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	0.988	2.166	-0.195
C5	-0.988	-2.166	-0.195
H6	-0.891	-0.008	1.346
H7	0.891	0.008	1.346
H8	-0.872	1.377	-0.821
H9	0.872	-1.377	-0.821
H10	0.954	3.043	-0.840
H11	-0.954	-3.043	-0.840
H12	1.871	2.068	0.438
H13	-1.871	-2.068	0.438

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5303	1.5303	2.5422	2.5422	1.1023	1.1023	2.2276	2.2276	3.5401	3.5401	2.8008	2.8008
C2	1.5303		2.5174	1.3414	3.5644	2.1695	2.1603	1.0927	2.8511	2.1303	4.4563	2.1284	3.8653
C3	1.5303	2.5174		3.5644	1.3414	2.1603	2.1695	2.8511	1.0927	4.4563	2.1303	3.8653	2.1284
C4	2.5422	1.3414	3.5644		4.7613	3.2603	2.6534	2.1150	3.6002	1.0893	5.5965	1.0910	5.1478
C5	2.5422	3.5644	1.3414	4.7613		2.6534	3.2603	3.6002	2.1150	5.5965	1.0893	5.1478	1.0910
H6	1.1023	2.1695	2.1603	3.2603	2.6534		1.7820	2.5721	3.1113	4.1822	3.7409	3.5726	2.4554
H7	1.1023	2.1603	2.1695	2.6534	3.2603	1.7820		3.1113	2.5721	3.7409	4.1822	2.4554	3.5726
H8	2.2276	1.0927	2.8511	2.1150	3.6002	2.5721	3.1113		3.2605	2.4716	4.4211	3.0964	3.8016
H9	2.2276	2.8511	1.0927	3.6002	2.1150	3.1113	2.5721	3.2605		4.4211	2.4716	3.8016	3.0964
H10	3.5401	2.1303	4.4563	1.0893	5.5965	4.1822	3.7409	2.4716	4.4211		6.3779	1.8509	5.9778
H11	3.5401	4.4563	2.1303	5.5965	1.0893	3.7409	4.1822	4.4211	2.4716	6.3779		5.9778	1.8509
H12	2.8008	2.1284	3.8653	1.0910	5.1478	3.5726	2.4554	3.0964	3.8016	1.8509	5.9778		5.5776
H13	2.8008	3.8653	2.1284	5.1478	1.0910	2.4554	3.5726	3.8016	3.0964	5.9778	1.8509	5.5776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.428	C1	C2	H8	115.240
C1	C3	C5	124.428	C1	C3	H9	115.240
C2	C1	C3	110.671	C2	C1	H6	109.925
C2	C1	H7	109.207	C2	C4	H10	122.075
C2	C4	H12	121.747	C3	C1	H6	109.207
C3	C1	H7	109.925	C3	C5	H11	122.075
C3	C5	H13	121.747	C4	C2	H8	120.319
C5	C3	H9	120.319	H6	C1	H7	107.858
H10	C4	H12	116.177	H11	C5	H13	116.177

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

using model chemistry: CCD/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>	160.397
(<r²>)^1/2	12.665

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

using model chemistry: CCD/3-21G

States and conformations

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