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	hartrees
Energy at 0K	-194.234704
Energy at 298.15K	-194.242295
Nuclear repulsion energy	154.979217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3116	16.87
2	A	3159	3048	3.96
3	A	3148	3037	2.99
4	A	3035	2929	18.62
5	A	1723	1663	0.25
6	A	1530	1477	9.35
7	A	1506	1453	0.01
8	A	1359	1311	0.00
9	A	1303	1257	0.01
10	A	1114	1075	0.22
11	A	1048	1011	10.08
12	A	974	939	50.14
13	A	923	890	8.40
14	A	685	661	9.39
15	A	381	367	0.37
16	A	313	302	0.45
17	A	84	81	0.03
18	A	3230	3116	21.83
19	A	3159	3048	10.34
20	A	3148	3038	19.67
21	A	3075	2967	10.76
22	A	1705	1645	17.31
23	A	1500	1447	3.47
24	A	1362	1314	0.31
25	A	1347	1300	2.53
26	A	1188	1147	3.48
27	A	1048	1011	12.04
28	A	972	938	49.21
29	A	960	926	2.33
30	A	920	887	10.27
31	A	619	597	15.19
32	A	465	449	2.47
33	A	97	94	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.690
C2	0.000	1.250	-0.172
C3	0.000	-1.250	-0.172
C4	0.978	2.154	-0.193
C5	-0.978	-2.154	-0.193
H6	-0.888	-0.008	1.336
H7	0.888	0.008	1.336
H8	-0.869	1.367	-0.817
H9	0.869	-1.367	-0.817
H10	0.938	3.027	-0.836
H11	-0.938	-3.027	-0.836
H12	1.857	2.055	0.437
H13	-1.857	-2.055	0.437

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5186	1.5186	2.5246	2.5246	1.0984	1.0984	2.2124	2.2124	3.5174	3.5174	2.7816	2.7816
C2	1.5186		2.5005	1.3313	3.5415	2.1557	2.1459	1.0883	2.8321	2.1162	4.4291	2.1140	3.8402
C3	1.5186	2.5005		3.5415	1.3313	2.1459	2.1557	2.8321	1.0883	4.4291	2.1162	3.8402	2.1140
C4	2.5246	1.3313	3.5415		4.7302	3.2395	2.6358	2.1017	3.5771	1.0852	5.5609	1.0868	5.1136
C5	2.5246	3.5415	1.3313	4.7302		2.6358	3.2395	3.5771	2.1017	5.5609	1.0852	5.1136	1.0868
H6	1.0984	2.1557	2.1459	3.2395	2.6358		1.7768	2.5549	3.0932	4.1556	3.7190	3.5504	2.4362
H7	1.0984	2.1459	2.1557	2.6358	3.2395	1.7768		3.0932	2.5549	3.7190	4.1556	2.4362	3.5504
H8	2.2124	1.0883	2.8321	2.1017	3.5771	2.5549	3.0932		3.2392	2.4539	4.3946	3.0787	3.7766
H9	2.2124	2.8321	1.0883	3.5771	2.1017	3.0932	2.5549	3.2392		4.3946	2.4539	3.7766	3.0787
H10	3.5174	2.1162	4.4291	1.0852	5.5609	4.1556	3.7190	2.4539	4.3946		6.3383	1.8468	5.9386
H11	3.5174	4.4291	2.1162	5.5609	1.0852	3.7190	4.1556	4.3946	2.4539	6.3383		5.9386	1.8468
H12	2.7816	2.1140	3.8402	1.0868	5.1136	3.5504	2.4362	3.0787	3.7766	1.8468	5.9386		5.5403
H13	2.7816	3.8402	2.1140	5.1136	1.0868	2.4362	3.5504	3.7766	3.0787	5.9386	1.8468	5.5403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.590	C1	C2	H8	115.135
C1	C3	C5	124.590	C1	C3	H9	115.135
C2	C1	C3	110.835	C2	C1	H6	109.885
C2	C1	H7	109.111	C2	C4	H10	121.938
C2	C4	H12	121.586	C3	C1	H6	109.111
C3	C1	H7	109.885	C3	C5	H11	121.938
C3	C5	H13	121.586	C4	C2	H8	120.262
C5	C3	H9	120.262	H6	C1	H7	107.966
H10	C4	H12	116.476	H11	C5	H13	116.476

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

using model chemistry: B3LYP/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	ESP
1	C	-0.488	-0.480
2	C	-0.140	-0.472
3	C	-0.140	-0.104
4	C	-0.376	-0.114
5	C	-0.376	-0.015
6	H	0.206	0.184
7	H	0.206	0.188
8	H	0.190	0.063
9	H	0.190	0.068
10	H	0.185	0.140
11	H	0.185	0.145
12	H	0.179	0.195
13	H	0.179	0.200

	x	y	z	Total
	0.000	0.000	0.040	0.040
CHELPG
AIM
ESP	0.010	-0.003	0.069	0.070

	x	y	z
x	7.530	3.121	0.000
y	3.121	9.224	0.000
z	0.000	0.000	4.858

<r²>	158.155
(<r²>)^1/2	12.576

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

using model chemistry: B3LYP/3-21G

States and conformations

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