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	hartrees
Energy at 0K	-195.367449
Energy at 298.15K	-195.374792
HF Energy	-195.367449
Nuclear repulsion energy	156.652993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3078	2.42
2	A	3113	3012	4.85
3	A	3109	3008	9.75
4	A	3094	2994	32.14
5	A	3094	2993	28.75
6	A	3033	2934	20.78
7	A	3019	2921	14.59
8	A	3003	2905	35.80
9	A	2041	1975	44.78
10	A	1503	1455	5.93
11	A	1496	1447	7.87
12	A	1492	1443	1.14
13	A	1476	1428	5.68
14	A	1419	1373	4.11
15	A	1381	1336	16.04
16	A	1340	1297	0.71
17	A	1292	1250	0.15
18	A	1153	1116	1.47
19	A	1107	1071	2.53
20	A	1087	1052	2.89
21	A	1027	993	1.08
22	A	999	966	0.33
23	A	906	876	14.66
24	A	881	852	50.87
25	A	843	816	2.47
26	A	793	767	2.65
27	A	638	617	5.03
28	A	528	511	3.40
29	A	362	350	4.20
30	A	336	325	8.59
31	A	247	239	0.03
32	A	151	146	0.48
33	A	105	101	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.370	0.511	-0.000
C2	1.532	-1.006	-0.000
C3	-0.059	1.005	0.000
C4	-1.129	0.262	-0.000
C5	-2.204	-0.473	0.000
H6	1.877	0.938	-0.871
H7	1.877	0.938	0.871
H8	1.068	-1.452	0.880
H9	2.588	-1.277	-0.000
H10	1.068	-1.452	-0.880
H11	-0.192	2.084	0.000
H12	-2.673	-0.788	0.925
H13	-2.675	-0.787	-0.924

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5258	1.5121	2.5115	3.7073	1.0942	1.0942	2.1724	2.1636	2.1724	2.2167	4.3462	4.3476
C2	1.5258		2.5640	2.9475	3.7738	2.1577	2.1577	1.0902	1.0903	1.0902	3.5381	4.3108	4.3125
C3	1.5121	2.5640		1.3022	2.6047	2.1238	2.1237	2.8424	3.4948	2.8423	1.0870	3.3015	3.3025
C4	2.5115	2.9475	1.3022		1.3025	3.2012	3.2014	2.9223	4.0229	2.9216	2.0481	2.0840	2.0842
C5	3.7073	3.7738	2.6047	1.3025		4.4047	4.4046	3.5270	4.8590	3.5266	3.2532	1.0838	1.0838
H6	1.0942	2.1577	2.1238	3.2012	4.4047		1.7423	3.0709	2.4840	2.5228	2.5204	5.1867	4.8675
H7	1.0942	2.1577	2.1237	3.2014	4.4046	1.7423		2.5226	2.4842	3.0709	2.5203	4.8659	5.1878
H8	2.1724	1.0902	2.8424	2.9223	3.5270	3.0709	2.5226		1.7650	1.7599	3.8551	3.7996	4.2078
H9	2.1636	1.0903	3.4948	4.0229	4.8590	2.4840	2.4842	1.7650		1.7650	4.3617	5.3638	5.3655
H10	2.1724	1.0902	2.8423	2.9216	3.5266	2.5228	3.0709	1.7599	1.7650		3.8550	4.2060	3.8012
H11	2.2167	3.5381	1.0870	2.0481	3.2532	2.5204	2.5203	3.8551	4.3617	3.8550		3.9056	3.9062
H12	4.3462	4.3108	3.3015	2.0840	1.0838	5.1867	4.8659	3.7996	5.3638	4.2060	3.9056		1.8495
H13	4.3476	4.3125	3.3025	2.0842	1.0838	4.8675	5.1878	4.2078	5.3655	3.8012	3.9062	1.8495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.198	C1	C2	H9	110.488
C1	C2	H10	111.198	C1	C3	C4	126.186
C1	C3	H11	116.084	C2	C1	C3	115.130
C2	C1	H6	109.789	C2	C1	H7	109.788
C3	C1	H6	108.080	C3	C1	H7	108.072
C3	C4	C5	179.591	C4	C3	H11	117.730
C4	C5	H12	121.424	C4	C5	H13	121.445
H6	C1	H7	105.530	H8	C2	H9	108.090
H8	C2	H10	107.644	H9	C2	H10	108.090
H12	C5	H13	117.128

All results from a given calculation for C₅H₈ (1,2-Pentadiene)

using model chemistry: B3LYPultrafine/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	-0.089
2	C	-0.721
3	C	-0.656
4	C	1.007
5	C	-1.067
6	H	0.165
7	H	0.165
8	H	0.219
9	H	0.103
10	H	0.219
11	H	0.196
12	H	0.230
13	H	0.230

	x	y	z	Total
	-0.506	0.057	0.000	0.510
CHELPG
AIM
ESP

	x	y	z
x	12.818	-1.887	-0.001
y	-1.887	9.372	0.000
z	-0.001	0.000	7.308

<r²>	145.799
(<r²>)^1/2	12.075

All results from a given calculation for C5H8 (1,2-Pentadiene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (1,2-Pentadiene)