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	hartrees
Energy at 0K	-194.612298
Energy at 298.15K	-194.619675
HF Energy	-193.932429
Nuclear repulsion energy	156.512190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3076	4.89
2	A	3201	3004	3.90
3	A	3197	3001	11.13
4	A	3189	2993	27.55
5	A	3187	2991	29.50
6	A	3118	2926	18.92
7	A	3108	2917	16.60
8	A	3086	2897	32.32
9	A	2102	1973	13.66
10	A	1563	1467	4.81
11	A	1556	1461	6.89
12	A	1554	1459	0.43
13	A	1535	1441	1.94
14	A	1479	1388	4.80
15	A	1427	1340	11.40
16	A	1402	1316	0.82
17	A	1330	1249	0.05
18	A	1189	1116	0.70
19	A	1149	1078	2.42
20	A	1131	1062	3.62
21	A	1060	995	0.13
22	A	1027	964	0.45
23	A	928	871	13.31
24	A	894	840	44.69
25	A	881	827	11.84
26	A	818	768	3.46
27	A	648	608	2.00
28	A	532	499	4.69
29	A	369	346	2.50
30	A	334	313	4.81
31	A	265	249	0.01
32	A	155	146	0.19
33	A	92	87	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.385	0.497	0.000
C2	1.483	-1.027	-0.000
C3	-0.033	1.025	0.000
C4	-1.114	0.281	-0.001
C5	-2.196	-0.461	0.000
H6	1.908	0.904	-0.875
H7	1.908	0.904	0.875
H8	0.994	-1.449	0.883
H9	2.529	-1.345	0.000
H10	0.995	-1.449	-0.883
H11	-0.150	2.109	0.001
H12	-2.665	-0.781	0.927
H13	-2.667	-0.782	-0.925

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5264	1.5129	2.5078	3.7065	1.0980	1.0980	2.1720	2.1684	2.1720	2.2265	4.3466	4.3483
C2	1.5264		2.5510	2.9070	3.7220	2.1621	2.1621	1.0939	1.0940	1.0939	3.5356	4.2573	4.2588
C3	1.5129	2.5510		1.3127	2.6246	2.1323	2.1322	2.8208	3.4904	2.8210	1.0902	3.3244	3.3259
C4	2.5078	2.9070	1.3127		1.3119	3.2068	3.2072	2.8667	3.9893	2.8663	2.0667	2.0963	2.0965
C5	3.7065	3.7220	2.6246	1.3119		4.4127	4.4125	3.4548	4.8074	3.4551	3.2846	1.0866	1.0866
H6	1.0980	2.1621	2.1323	3.2068	4.4127		1.7504	3.0762	2.4922	2.5241	2.5408	5.1961	4.8761
H7	1.0980	2.1621	2.1322	3.2072	4.4125	1.7504		2.5241	2.4921	3.0762	2.5405	4.8739	5.1974
H8	2.1720	1.0939	2.8208	2.8667	3.4548	3.0762	2.5241		1.7737	1.7664	3.8406	3.7205	4.1379
H9	2.1684	1.0940	3.4904	3.9893	4.8074	2.4922	2.4921	1.7737		1.7737	4.3718	5.3066	5.3082
H10	2.1720	1.0939	2.8210	2.8663	3.4551	2.5241	3.0762	1.7664	1.7737		3.8409	4.1373	3.7225
H11	2.2265	3.5356	1.0902	2.0667	3.2846	2.5408	2.5405	3.8406	4.3718	3.8409		3.9414	3.9430
H12	4.3466	4.2573	3.3244	2.0963	1.0866	5.1961	4.8739	3.7205	5.3066	4.1373	3.9414		1.8514
H13	4.3483	4.2588	3.3259	2.0965	1.0866	4.8761	5.1974	4.1379	5.3082	3.7225	3.9430	1.8514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.891	C1	C2	H9	110.600
C1	C2	H10	110.893	C1	C3	C4	124.980
C1	C3	H11	116.658	C2	C1	C3	114.137
C2	C1	H6	109.865	C2	C1	H7	109.863
C3	C1	H6	108.466	C3	C1	H7	108.456
C3	C4	C5	179.820	C4	C3	H11	118.362
C4	C5	H12	121.574	C4	C5	H13	121.592
H6	C1	H7	105.699	H8	C2	H9	108.333
H8	C2	H10	107.682	H9	C2	H10	108.333
H12	C5	H13	116.834

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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