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	hartrees
Energy at 0K	-194.006092
Energy at 298.15K	-194.013798
Nuclear repulsion energy	157.345719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3349	3049	3.07
2	A	3276	2982	7.49
3	A	3273	2980	7.47
4	A	3227	2938	46.25
5	A	3221	2932	52.42
6	A	3165	2882	18.91
7	A	3164	2881	24.11
8	A	3148	2866	48.40
9	A	2183	1987	68.28
10	A	1619	1474	3.98
11	A	1611	1467	7.00
12	A	1611	1467	2.62
13	A	1600	1457	3.07
14	A	1543	1405	3.58
15	A	1495	1361	23.85
16	A	1461	1330	0.70
17	A	1399	1273	0.40
18	A	1227	1117	1.28
19	A	1207	1099	3.93
20	A	1175	1070	4.01
21	A	1117	1017	2.41
22	A	1061	966	0.14
23	A	1000	911	58.51
24	A	994	905	16.84
25	A	893	813	1.77
26	A	850	774	2.18
27	A	686	624	7.64
28	A	579	527	2.58
29	A	393	358	3.97
30	A	371	338	9.69
31	A	274	250	0.00
32	A	165	151	0.50
33	A	113	103	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.362	0.515	-0.000
C2	1.539	-0.996	-0.000
C3	-0.070	0.997	0.000
C4	-1.128	0.255	-0.000
C5	-2.196	-0.476	0.000
H6	1.859	0.942	-0.866
H7	1.859	0.942	0.866
H8	1.086	-1.445	0.875
H9	2.593	-1.249	-0.000
H10	1.086	-1.445	-0.875
H11	-0.215	2.064	0.000
H12	-2.654	-0.789	0.921
H13	-2.655	-0.789	-0.919

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5219	1.5101	2.5033	3.6929	1.0862	1.0862	2.1646	2.1516	2.1646	2.2105	4.3210	4.3217
C2	1.5219		2.5616	2.9464	3.7713	2.1471	2.1471	1.0831	1.0835	1.0831	3.5279	4.2980	4.2986
C3	1.5101	2.5616		1.2927	2.5865	2.1147	2.1147	2.8398	3.4834	2.8399	1.0774	3.2731	3.2738
C4	2.5033	2.9464	1.2927		1.2938	3.1850	3.1851	2.9255	4.0136	2.9253	2.0267	2.0650	2.0651
C5	3.6929	3.7713	2.5865	1.2938		4.3820	4.3818	3.5318	4.8507	3.5320	3.2211	1.0743	1.0743
H6	1.0862	2.1471	2.1147	3.1850	4.3820		1.7325	3.0545	2.4681	2.5095	2.5122	5.1528	4.8345
H7	1.0862	2.1471	2.1147	3.1851	4.3818	1.7325		2.5095	2.4681	3.0545	2.5121	4.8334	5.1533
H8	2.1646	1.0831	2.8398	2.9255	3.5318	3.0545	2.5095		1.7538	1.7501	3.8439	3.7970	4.2000
H9	2.1516	1.0835	3.4834	4.0136	4.8507	2.4681	2.4681	1.7538		1.7538	4.3434	5.3467	5.3473
H10	2.1646	1.0831	2.8399	2.9253	3.5320	2.5095	3.0545	1.7501	1.7538		3.8440	4.1999	3.7978
H11	2.2105	3.5279	1.0774	2.0267	3.2211	2.5122	2.5121	3.8439	4.3434	3.8440		3.8644	3.8652
H12	4.3210	4.2980	3.2731	2.0650	1.0743	5.1528	4.8334	3.7970	5.3467	4.1999	3.8644		1.8394
H13	4.3217	4.2986	3.2738	2.0651	1.0743	4.8345	5.1533	4.2000	5.3473	3.7978	3.8652	1.8394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.272	C1	C2	H9	110.207
C1	C2	H10	111.272	C1	C3	C4	126.373
C1	C3	H11	116.368	C2	C1	C3	115.308
C2	C1	H6	109.689	C2	C1	H7	109.689
C3	C1	H6	107.966	C3	C1	H7	107.962
C3	C4	C5	179.363	C4	C3	H11	117.259
C4	C5	H12	121.111	C4	C5	H13	121.120
H6	C1	H7	105.785	H8	C2	H9	108.087
H8	C2	H10	107.787	H9	C2	H10	108.087
H12	C5	H13	117.769

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	-0.324
2	C	-0.994
3	C	-0.756
4	C	1.058
5	C	-1.314
6	H	0.263
7	H	0.263
8	H	0.304
9	H	0.228
10	H	0.304
11	H	0.292
12	H	0.338
13	H	0.338

	x	y	z	Total
	0.518	0.064	0.001	0.522
CHELPG
AIM
ESP

	x	y	z
x	12.204	1.976	-0.001
y	1.976	8.911	-0.000
z	-0.001	-0.000	6.936

<r²>	144.902
(<r²>)^1/2	12.038

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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