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	hartrees
Energy at 0K	-195.136238
Energy at 298.15K	-195.128767
HF Energy	-195.310991
Nuclear repulsion energy	152.266843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3020	17.19
2	A	3112	3003	2.26
3	A	3073	2965	22.18
4	A	3023	2918	7.41
5	A	1515	1462	2.34
6	A	1484	1432	3.92
7	A	1448	1398	0.14
8	A	1404	1355	0.77
9	A	1169	1128	0.00
10	A	1091	1053	1.55
11	A	1058	1021	0.09
12	A	910	878	16.62
13	A	825	796	0.02
14	A	547	528	3.13
15	A	295	285	1.11
16	A	181	174	0.00
17	A	140	135	1.21
18	A	3129	3020	35.78
19	A	3110	3001	1.81
20	A	3073	2965	22.23
21	A	3022	2917	72.25
22	A	2081	2009	9.94
23	A	1492	1440	5.27
24	A	1483	1431	4.23
25	A	1400	1351	8.10
26	A	1313	1267	23.42
27	A	1098	1059	2.48
28	A	1056	1019	0.53
29	A	961	927	13.44
30	A	715	690	12.92
31	A	576	555	10.72
32	A	232	223	0.45
33	A	162	157	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.413
C2	0.000	1.304	0.412
C3	0.000	-1.304	0.412
C4	-0.875	2.171	-0.459
C5	0.875	-2.171	-0.459
H6	0.677	1.826	1.090
H7	-0.677	-1.826	1.090
H8	-1.512	2.822	0.151
H9	-0.267	2.826	-1.095
H10	-1.517	1.567	-1.103
H11	1.512	-2.822	0.151
H12	0.267	-2.826	-1.095
H13	1.517	-1.567	-1.103

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3041	1.3041	2.4981	2.4981	2.0616	2.0616	3.2125	3.2147	2.6562	3.2125	3.2147	2.6562
C2	1.3041		2.6082	1.5089	3.6882	1.0906	3.2734	2.1584	2.1590	2.1605	4.4025	4.4050	3.5833
C3	1.3041	2.6082		3.6882	1.5089	3.2734	1.0906	4.4025	4.4050	3.5833	2.1584	2.1590	2.1605
C4	2.4981	1.5089	3.6882		4.6814	2.2195	4.2915	1.0967	1.0967	1.0921	5.5680	5.1653	4.4840
C5	2.4981	3.6882	1.5089	4.6814		4.2915	2.2195	5.5680	5.1653	4.4840	1.0967	1.0967	1.0921
H6	2.0616	1.0906	3.2734	2.2195	4.2915		3.8950	2.5814	2.5816	3.1128	4.8152	5.1561	4.1260
H7	2.0616	3.2734	1.0906	4.2915	2.2195	3.8950		4.8152	5.1561	4.1260	2.5814	2.5816	3.1128
H8	3.2125	2.1584	4.4025	1.0967	5.5680	2.5814	4.8152		1.7616	1.7747	6.4035	6.0517	5.4783
H9	3.2147	2.1590	4.4050	1.0967	5.1653	2.5816	5.1561	1.7616		1.7750	6.0517	5.6774	4.7413
H10	2.6562	2.1605	3.5833	1.0921	4.4840	3.1128	4.1260	1.7747	1.7750		5.4783	4.7413	4.3620
H11	3.2125	4.4025	2.1584	5.5680	1.0967	4.8152	2.5814	6.4035	6.0517	5.4783		1.7616	1.7747
H12	3.2147	4.4050	2.1590	5.1653	1.0967	5.1561	2.5816	6.0517	5.6774	4.7413	1.7616		1.7750
H13	2.6562	3.5833	2.1605	4.4840	1.0921	4.1260	3.1128	5.4783	4.7413	4.3620	1.7747	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.028	C1	C2	H6	118.559
C1	C3	C5	125.028	C1	C3	H7	118.559
C2	C1	C3	179.966	C2	C4	H8	110.838
C2	C4	H9	110.876	C2	C4	H10	111.152
C3	C5	H11	110.838	C3	C5	H12	110.876
C3	C5	H13	111.152	C4	C2	H6	116.413
C5	C3	H7	116.413	H8	C4	H9	107.027
H8	C4	H10	108.393	H9	C4	H10	108.413
H11	C5	H12	107.027	H11	C5	H13	108.393
H12	C5	H13	108.413

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

using model chemistry: G4

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	0.397
2	C	-0.274
3	C	-0.274
4	C	-0.407
5	C	-0.407
6	H	0.106
7	H	0.106
8	H	0.126
9	H	0.126
10	H	0.124
11	H	0.126
12	H	0.126
13	H	0.124

<r²>	171.737
(<r²>)^1/2	13.105

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

using model chemistry: G4

States and conformations

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