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	hartrees
Energy at 0K	-194.506602
Energy at 298.15K	-194.514134
HF Energy	-193.933444
Nuclear repulsion energy	157.124859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3343	3088	4.83
2	A	3265	3016	3.79
3	A	3262	3013	11.37
4	A	3246	2999	31.31
5	A	3242	2995	33.50
6	A	3176	2934	20.78
7	A	3165	2924	18.28
8	A	3145	2905	38.02
9	A	2171	2006	25.68
10	A	1597	1475	4.17
11	A	1591	1469	6.52
12	A	1588	1467	0.45
13	A	1574	1454	1.99
14	A	1517	1401	4.44
15	A	1463	1351	15.42
16	A	1439	1329	0.18
17	A	1363	1259	0.10
18	A	1217	1124	0.75
19	A	1178	1088	2.82
20	A	1157	1069	3.70
21	A	1089	1006	0.17
22	A	1051	971	0.40
23	A	963	890	14.07
24	A	946	874	57.12
25	A	901	832	1.38
26	A	836	772	3.00
27	A	669	618	2.80
28	A	556	513	3.91
29	A	383	354	2.54
30	A	357	330	5.55
31	A	271	250	0.01
32	A	162	149	0.20
33	A	99	91	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.375	0.501	-0.000
C2	1.495	-1.016	0.000
C3	-0.043	1.014	0.000
C4	-1.115	0.272	-0.001
C5	-2.190	-0.463	0.000
H6	1.890	0.914	-0.871
H7	1.890	0.914	0.871
H8	1.017	-1.445	0.879
H9	2.542	-1.316	0.000
H10	1.018	-1.445	-0.879
H11	-0.169	2.092	0.001
H12	-2.656	-0.782	0.923
H13	-2.658	-0.782	-0.921

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5218	1.5081	2.5003	3.6935	1.0926	1.0926	2.1657	2.1599	2.1657	2.2166	4.3293	4.3311
C2	1.5218		2.5469	2.9102	3.7265	2.1535	2.1534	1.0888	1.0890	1.0887	3.5249	4.2583	4.2603
C3	1.5081	2.5469		1.3035	2.6064	2.1230	2.1228	2.8190	3.4804	2.8195	1.0847	3.3016	3.3031
C4	2.5003	2.9102	1.3035		1.3029	3.1936	3.1941	2.8759	3.9866	2.8757	2.0505	2.0827	2.0829
C5	3.6935	3.7265	2.6064	1.3029		4.3939	4.3938	3.4679	4.8083	3.4684	3.2577	1.0812	1.0812
H6	1.0926	2.1535	2.1230	3.1936	4.3939		1.7415	3.0643	2.4813	2.5154	2.5277	5.1726	4.8540
H7	1.0926	2.1534	2.1228	3.1941	4.3938	1.7415		2.5154	2.4809	3.0641	2.5268	4.8520	5.1741
H8	2.1657	1.0888	2.8190	2.8759	3.4679	3.0643	2.5154		1.7641	1.7582	3.8325	3.7327	4.1461
H9	2.1599	1.0890	3.4804	3.9866	4.8083	2.4813	2.4809	1.7641		1.7641	4.3547	5.3054	5.3076
H10	2.1657	1.0887	2.8195	2.8757	3.4684	2.5154	3.0641	1.7582	1.7641		3.8335	4.1450	3.7354
H11	2.2166	3.5249	1.0847	2.0505	3.2577	2.5277	2.5268	3.8325	4.3547	3.8335		3.9098	3.9115
H12	4.3293	4.2583	3.3016	2.0827	1.0812	5.1726	4.8520	3.7327	5.3054	4.1450	3.9098		1.8442
H13	4.3311	4.2603	3.3031	2.0829	1.0812	4.8540	5.1741	4.1461	5.3076	3.7354	3.9115	1.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.033	C1	C2	H9	110.551
C1	C2	H10	111.032	C1	C3	C4	125.412
C1	C3	H11	116.554	C2	C1	C3	114.406
C2	C1	H6	109.830	C2	C1	H7	109.817
C3	C1	H6	108.378	C3	C1	H7	108.359
C3	C4	C5	179.646	C4	C3	H11	118.034
C4	C5	H12	121.470	C4	C5	H13	121.489
H6	C1	H7	105.672	H8	C2	H9	108.204
H8	C2	H10	107.698	H9	C2	H10	108.204
H12	C5	H13	117.041

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

using model chemistry: CID/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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All results from a given calculation for C5H8 (1,2-Pentadiene)

using model chemistry: CID/6-31G*

States and conformations

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