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	hartrees
Energy at 0K	-194.626167
Energy at 298.15K
HF Energy	-193.931763
Nuclear repulsion energy	156.125720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3018	6.03
2	A	3162	3011	13.43
3	A	3147	2997	33.17
4	A	3071	2925	18.27
5	A	3049	2904	37.09
6	A	2074	1975	13.42
7	A	1553	1479	3.84
8	A	1543	1470	0.47
9	A	1522	1450	1.80
10	A	1470	1400	4.11
11	A	1419	1351	12.76
12	A	1392	1326	0.50
13	A	1179	1122	0.78
14	A	1124	1070	3.34
15	A	1019	970	0.39
16	A	886	844	43.32
17	A	873	831	10.01
18	A	640	610	1.93
19	A	365	348	2.44
20	A	154	147	0.18
21	A	3244	3089	6.60
22	A	3151	3000	31.17
23	A	3079	2932	21.14
24	A	1546	1472	6.16
25	A	1322	1259	0.05
26	A	1142	1087	2.33
27	A	1053	1003	0.17
28	A	917	873	12.43
29	A	811	773	3.42
30	A	525	500	4.09
31	A	327	312	4.66
32	A	263	251	0.01
33	A	90	86	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.402	0.454	0.000
C2	-1.458	-1.073	0.000
C3	0.000	1.025	0.000
C4	1.108	0.314	0.000
C5	2.219	-0.391	0.000
H6	-1.939	0.847	0.877
H7	-1.939	0.847	-0.877
H8	-2.497	-1.422	0.000
H9	-0.958	-1.484	-0.885
H10	-0.958	-1.484	0.885
H11	0.084	2.115	0.000
H12	2.701	-0.697	-0.927
H13	2.701	-0.697	0.927

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5278	1.5143	2.5145	3.7191	1.1006	1.1006	2.1720	2.1760	2.1760	2.2288	4.3618	4.3618
C2	1.5278		2.5546	2.9168	3.7396	2.1651	2.1651	1.0968	1.0964	1.0964	3.5407	4.2775	4.2775
C3	1.5143	2.5546		1.3166	2.6328	2.1355	2.1355	3.4964	2.8273	2.8273	1.0927	3.3352	3.3352
C4	2.5145	2.9168	1.3166		1.3162	3.2154	3.2154	4.0018	2.8780	2.8780	2.0712	2.1026	2.1026
C5	3.7191	3.7396	2.6328	1.3162		4.4267	4.4267	4.8280	3.4741	3.4741	3.2922	1.0888	1.0888
H6	1.1006	2.1651	2.1355	3.2154	4.4267		1.7532	2.4959	3.0822	2.5292	2.5432	5.2128	4.8911
H7	1.1006	2.1651	2.1355	3.2154	4.4267	1.7532		2.4959	2.5292	3.0822	2.5432	4.8911	5.2128
H8	2.1720	1.0968	3.4964	4.0018	4.8280	2.4959	2.4959		1.7771	1.7771	4.3784	5.3302	5.3302
H9	2.1760	1.0964	2.8273	2.8780	3.4741	3.0822	2.5292	1.7771		1.7701	3.8490	3.7426	4.1580
H10	2.1760	1.0964	2.8273	2.8780	3.4741	2.5292	3.0822	1.7771	1.7701		3.8490	4.1580	3.7426
H11	2.2288	3.5407	1.0927	2.0712	3.2922	2.5432	2.5432	4.3784	3.8490	3.8490		3.9518	3.9518
H12	4.3618	4.2775	3.3352	2.1026	1.0888	5.2128	4.8911	5.3302	3.7426	4.1580	3.9518		1.8541
H13	4.3618	4.2775	3.3352	2.1026	1.0888	4.8911	5.2128	5.3302	4.1580	3.7426	3.9518	1.8541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.626	C1	C2	H9	110.969
C1	C2	H10	110.969	C1	C3	C4	125.161
C1	C3	H11	116.574	C2	C1	C3	114.232
C2	C1	H6	109.856	C2	C1	H7	109.856
C3	C1	H6	108.467	C3	C1	H7	108.467
C3	C4	C5	179.736	C4	C3	H11	118.265
C4	C5	H12	121.628	C4	C5	H13	121.628
H6	C1	H7	105.592	H8	C2	H9	108.252
H8	C2	H10	108.252	H9	C2	H10	107.656
H12	C5	H13	116.743

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

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