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	hartrees
Energy at 0K	-194.013620
Energy at 298.15K	-194.021015
HF Energy	-194.013620
Nuclear repulsion energy	153.331533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	2971	13.66
2	A	3277	2970	28.24
3	A	3244	2940	7.21
4	A	3244	2940	20.57
5	A	3203	2903	31.73
6	A	3203	2903	31.53
7	A	3159	2863	9.45
8	A	3158	2862	97.42
9	A	2201	1995	32.72
10	A	1630	1478	4.15
11	A	1610	1459	7.89
12	A	1601	1451	5.00
13	A	1600	1450	5.40
14	A	1569	1422	0.03
15	A	1532	1389	1.10
16	A	1532	1388	9.38
17	A	1420	1287	30.85
18	A	1240	1124	0.16
19	A	1187	1076	3.40
20	A	1185	1074	3.15
21	A	1163	1054	2.26
22	A	1162	1053	3.04
23	A	1017	922	9.83
24	A	996	902	23.70
25	A	878	796	0.11
26	A	792	718	15.94
27	A	623	565	17.08
28	A	591	536	7.51
29	A	324	293	0.92
30	A	252	228	1.34
31	A	185	168	0.13
32	A	167	151	1.28
33	A	152	138	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.228
C2	0.000	1.300	0.364
C3	0.000	-1.300	0.364
C4	0.697	2.462	-0.387
C5	-0.697	-2.462	-0.387
H6	0.699	1.574	1.158
H7	-0.699	-1.574	1.158
H8	0.411	3.405	0.057
H9	1.770	2.343	-0.322
H10	0.421	2.474	-1.437
H11	-0.411	-3.405	0.057
H12	-1.770	-2.343	-0.322
H13	-0.421	-2.474	-1.437

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3073	1.3073	2.6314	2.6314	1.9570	1.9570	3.4344	2.9872	3.0122	3.4344	2.9872	3.0122
C2	1.3073		2.6005	1.5484	3.8988	1.0930	3.0627	2.1667	2.1653	2.1903	4.7335	4.1077	4.2032
C3	1.3073	2.6005		3.8988	1.5484	3.0627	1.0930	4.7335	4.1077	4.2032	2.1667	2.1653	2.1903
C4	2.6314	1.5484	3.8988		5.1167	1.7819	4.5410	1.0814	1.0817	1.0854	5.9873	5.4010	5.1688
C5	2.6314	3.8988	1.5484	5.1167		4.5410	1.7819	5.9873	5.4010	5.1688	1.0814	1.0817	1.0854
H6	1.9570	1.0930	3.0627	1.7819	4.5410		3.4443	2.1562	1.9816	2.7606	5.2188	4.8605	4.9372
H7	1.9570	3.0627	1.0930	4.5410	1.7819	3.4443		5.2188	4.8605	4.9372	2.1562	1.9816	2.7606
H8	3.4344	2.1667	4.7335	1.0814	5.9873	2.1562	5.2188		1.7660	1.7604	6.8602	6.1597	6.1235
H9	2.9872	2.1653	4.1077	1.0817	5.4010	1.9816	4.8605	1.7660		1.7548	6.1597	5.8722	5.4082
H10	3.0122	2.1903	4.2032	1.0854	5.1688	2.7606	4.9372	1.7604	1.7548		6.1235	5.4082	5.0200
H11	3.4344	4.7335	2.1667	5.9873	1.0814	5.2188	2.1562	6.8602	6.1597	6.1235		1.7660	1.7604
H12	2.9872	4.1077	2.1653	5.4010	1.0817	4.8605	1.9816	6.1597	5.8722	5.4082	1.7660		1.7548
H13	3.0122	4.2032	2.1903	5.1688	1.0854	4.9372	2.7606	6.1235	5.4082	5.0200	1.7604	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	134.102	C1	C2	H6	108.908
C1	C3	C5	134.102	C1	C3	H7	108.908
C2	C1	C3	168.131	C2	C4	H8	109.671
C2	C4	H9	109.549	C2	C4	H10	111.314
C3	C5	H11	109.671	C3	C5	H12	109.549
C3	C5	H13	111.314	C4	C2	H6	82.921
C5	C3	H7	82.921	H8	C4	H9	109.453
H8	C4	H10	108.674	H9	C4	H10	108.145
H11	C5	H12	109.453	H11	C5	H13	108.674
H12	C5	H13	108.145

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

using model chemistry: HF/Def2TZVPP

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	-0.030
2	C	-0.117
3	C	-0.117
4	C	-0.122
5	C	-0.122
6	H	0.064
7	H	0.064
8	H	0.060
9	H	0.060
10	H	0.069
11	H	0.060
12	H	0.060
13	H	0.069

	x	y	z	Total
	0.000	-0.214	-0.000	0.214
CHELPG
AIM
ESP

	x	y	z
x	14.047	0.000	1.215
y	0.000	6.858	0.000
z	1.215	0.000	7.015

<r²>	170.142
(<r²>)^1/2	13.044

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

using model chemistry: HF/Def2TZVPP

States and conformations

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