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	hartrees
Energy at 0K	-194.308738
Energy at 298.15K	-194.315720
HF Energy	-193.875930
Nuclear repulsion energy	149.247061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3036	27.94
2	A	3131	3022	0.64
3	A	3105	2997	32.09
4	A	3015	2911	13.28
5	A	1543	1490	3.50
6	A	1524	1471	8.31
7	A	1457	1407	4.74
8	A	1443	1393	0.06
9	A	1179	1138	0.19
10	A	1119	1080	2.25
11	A	1095	1057	0.04
12	A	926	894	31.87
13	A	809	781	0.01
14	A	524	506	5.90
15	A	294	284	0.95
16	A	164	158	0.17
17	A	134	129	2.86
18	A	3147	3038	49.85
19	A	3130	3022	14.11
20	A	3105	2997	33.76
21	A	3015	2910	73.96
22	A	1996	1926	4.46
23	A	1539	1486	11.79
24	A	1523	1470	8.32
25	A	1454	1404	4.54
26	A	1350	1304	8.57
27	A	1119	1080	7.01
28	A	1093	1055	0.66
29	A	970	936	9.81
30	A	724	699	26.73
31	A	562	543	14.15
32	A	218	210	1.72
33	A	148	143	1.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.428
C2	0.000	1.343	0.424
C3	0.000	-1.343	0.424
C4	-0.900	2.212	-0.473
C5	0.900	-2.212	-0.473
H6	0.681	1.874	1.105
H7	-0.681	-1.874	1.105
H8	-1.550	2.861	0.141
H9	-0.288	2.863	-1.124
H10	-1.540	1.578	-1.111
H11	1.550	-2.861	0.141
H12	0.288	-2.863	-1.124
H13	1.540	-1.578	-1.111

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3428	1.3428	2.5524	2.5524	2.1053	2.1053	3.2670	3.2691	2.6889	3.2670	3.2691	2.6889
C2	1.3428		2.6855	1.5402	3.7751	1.0990	3.3574	2.1886	2.1889	2.1873	4.4898	4.4908	3.6415
C3	1.3428	2.6855		3.7751	1.5402	3.3574	1.0990	4.4898	4.4908	3.6415	2.1886	2.1889	2.1873
C4	2.5524	1.5402	3.7751		4.7760	2.2592	4.3852	1.1055	1.1057	1.1031	5.6675	5.2522	4.5524
C5	2.5524	3.7751	1.5402	4.7760		4.3852	2.2592	5.6675	5.2522	4.5524	1.1055	1.1057	1.1031
H6	2.1053	1.0990	3.3574	2.2592	4.3852		3.9872	2.6230	2.6236	3.1507	4.9098	5.2494	4.1909
H7	2.1053	3.3574	1.0990	4.3852	2.2592	3.9872		4.9098	5.2494	4.1909	2.6230	2.6236	3.1507
H8	3.2670	2.1886	4.4898	1.1055	5.6675	2.6230	4.9098		1.7876	1.7932	6.5087	6.1437	5.5522
H9	3.2691	2.1889	4.4908	1.1057	5.2522	2.6236	5.2494	1.7876		1.7937	6.1437	5.7542	4.8022
H10	2.6889	2.1873	3.6415	1.1031	4.5524	3.1507	4.1909	1.7932	1.7937		5.5522	4.8022	4.4097
H11	3.2670	4.4898	2.1886	5.6675	1.1055	4.9098	2.6230	6.5087	6.1437	5.5522		1.7876	1.7932
H12	3.2691	4.4908	2.1889	5.2522	1.1057	5.2494	2.6236	6.1437	5.7542	4.8022	1.7876		1.7937
H13	2.6889	3.6415	2.1873	4.5524	1.1031	4.1909	3.1507	5.5522	4.8022	4.4097	1.7932	1.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.450	C1	C2	H6	118.792
C1	C3	C5	124.450	C1	C3	H7	118.792
C2	C1	C3	179.708	C2	C4	H8	110.552
C2	C4	H9	110.570	C2	C4	H10	110.598
C3	C5	H11	110.552	C3	C5	H12	110.570
C3	C5	H13	110.598	C4	C2	H6	116.757
C5	C3	H7	116.757	H8	C4	H9	107.883
H8	C4	H10	108.563	H9	C4	H10	108.593
H11	C5	H12	107.883	H11	C5	H13	108.563
H12	C5	H13	108.593

All results from a given calculation for C₅H₈ (2,3-Pentadiene)

using model chemistry: MP2/SDD

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 (2,3-Pentadiene)

using model chemistry: MP2/SDD

States and conformations

All results from a given calculation for C₅H₈ (2,3-Pentadiene)