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	hartrees
Energy at 0K	-195.039600
Energy at 298.15K	-195.046658
HF Energy	-194.827439
Nuclear repulsion energy	152.029539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3015	18.40
2	A	3161	3001	2.13
3	A	3129	2970	24.55
4	A	3072	2916	7.98
5	A	1557	1477	2.49
6	A	1534	1456	4.75
7	A	1482	1407	0.03
8	A	1452	1378	1.18
9	A	1188	1127	0.01
10	A	1119	1062	1.26
11	A	1085	1030	0.04
12	A	915	869	20.33
13	A	841	798	0.00
14	A	546	519	2.83
15	A	294	279	1.18
16	A	172	164	0.01
17	A	140	133	1.29
18	B	3176	3015	42.12
19	B	3160	3000	1.27
20	B	3129	2970	24.81
21	B	3071	2915	70.50
22	B	2080	1974	7.87
23	B	1544	1465	5.56
24	B	1533	1456	5.13
25	B	1449	1376	6.68
26	B	1347	1279	21.80
27	B	1126	1068	3.54
28	B	1082	1027	0.52
29	B	982	933	11.21
30	B	716	680	16.70
31	B	579	550	10.23
32	B	227	215	0.54
33	B	156	149	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.417
C2	0.000	1.312	0.415
C3	0.000	-1.312	0.415
C4	-0.877	2.171	-0.462
C5	0.877	-2.171	-0.462
H6	0.676	1.835	1.091
H7	-0.676	-1.835	1.091
H8	-1.517	2.821	0.144
H9	-0.271	2.821	-1.103
H10	-1.516	1.557	-1.100
H11	1.517	-2.821	0.144
H12	0.271	-2.821	-1.103
H13	1.516	-1.557	-1.100

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3117	1.3117	2.5007	2.5007	2.0688	2.0688	3.2142	3.2152	2.6497	3.2142	3.2152	2.6497
C2	1.3117		2.6234	1.5086	3.6966	1.0900	3.2891	2.1567	2.1570	2.1568	4.4103	4.4104	3.5804
C3	1.3117	2.6234		3.6966	1.5086	3.2891	1.0900	4.4103	4.4104	3.5804	2.1567	2.1570	2.1568
C4	2.5007	1.5086	3.6966		4.6823	2.2216	4.3011	1.0954	1.0954	1.0917	5.5688	5.1614	4.4749
C5	2.5007	3.6966	1.5086	4.6823		4.3011	2.2216	5.5688	5.1614	4.4749	1.0954	1.0954	1.0917
H6	2.0688	1.0900	3.2891	2.2216	4.3011		3.9121	2.5838	2.5841	3.1114	4.8250	5.1626	4.1242
H7	2.0688	3.2891	1.0900	4.3011	2.2216	3.9121		4.8250	5.1626	4.1242	2.5838	2.5841	3.1114
H8	3.2142	2.1567	4.4103	1.0954	5.5688	2.5838	4.8250		1.7627	1.7738	6.4053	6.0477	5.4686
H9	3.2152	2.1570	4.4104	1.0954	5.1614	2.5841	5.1626	1.7627		1.7739	6.0477	5.6671	4.7278
H10	2.6497	2.1568	3.5804	1.0917	4.4749	3.1114	4.1242	1.7738	1.7739		5.4686	4.7278	4.3452
H11	3.2142	4.4103	2.1567	5.5688	1.0954	4.8250	2.5838	6.4053	6.0477	5.4686		1.7627	1.7738
H12	3.2152	4.4104	2.1570	5.1614	1.0954	5.1626	2.5841	6.0477	5.6671	4.7278	1.7627		1.7739
H13	2.6497	3.5804	2.1568	4.4749	1.0917	4.1242	3.1114	5.4686	4.7278	4.3452	1.7738	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.768	C1	C2	H6	118.653
C1	C3	C5	124.768	C1	C3	H7	118.653
C2	C1	C3	179.822	C2	C4	H8	110.833
C2	C4	H9	110.858	C2	C4	H10	111.069
C3	C5	H11	110.833	C3	C5	H12	110.858
C3	C5	H13	111.069	C4	C2	H6	116.579
C5	C3	H7	116.579	H8	C4	H9	107.149
H8	C4	H10	108.395	H9	C4	H10	108.403
H11	C5	H12	107.149	H11	C5	H13	108.395
H12	C5	H13	108.403

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.225
2	C	-0.293
3	C	-0.293
4	C	-0.482
5	C	-0.482
6	H	0.168
7	H	0.168
8	H	0.163
9	H	0.162
10	H	0.170
11	H	0.163
12	H	0.162
13	H	0.170

	x	y	z
x	5.692	-0.934	0.000
y	-0.934	12.937	0.000
z	0.000	0.000	5.598

<r²>	172.180
(<r²>)^1/2	13.122

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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