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	hartrees
Energy at 0K	-195.038246
Energy at 298.15K	-195.045590
HF Energy	-195.038246
Nuclear repulsion energy	156.711149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3010	5.81
2	A	3165	3008	10.80
3	A	3160	3003	27.13
4	A	3079	2926	18.61
5	A	3049	2897	35.36
6	A	2100	1996	28.80
7	A	1530	1454	6.02
8	A	1515	1440	0.27
9	A	1500	1426	3.44
10	A	1441	1369	5.69
11	A	1390	1321	14.10
12	A	1370	1302	2.09
13	A	1173	1114	1.98
14	A	1108	1053	2.91
15	A	1014	963	0.82
16	A	879	835	35.16
17	A	872	829	26.83
18	A	646	614	1.80
19	A	366	348	2.79
20	A	153	145	0.22
21	A	3242	3081	3.90
22	A	3159	3002	26.14
23	A	3079	2926	18.17
24	A	1522	1446	8.01
25	A	1300	1236	0.02
26	A	1113	1058	2.30
27	A	1034	983	0.00
28	A	911	866	13.98
29	A	798	758	3.84
30	A	530	503	4.74
31	A	348	331	5.73
32	A	254	241	0.07
33	A	103	98	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.396	0.446	0.000
C2	-1.457	-1.074	0.000
C3	0.000	1.015	0.000
C4	1.106	0.317	0.000
C5	2.213	-0.376	0.000
H6	-1.931	0.844	0.874
H7	-1.931	0.844	-0.874
H8	-0.958	-1.488	-0.883
H9	-2.495	-1.422	0.000
H10	-0.958	-1.488	0.883
H11	0.082	2.104	0.000
H12	2.697	-0.678	-0.927
H13	2.697	-0.678	0.927

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5210	1.5073	2.5048	3.7015	1.0996	1.0996	2.1698	2.1671	2.1698	2.2205	4.3445	4.3445
C2	1.5210		2.5472	2.9161	3.7364	2.1601	2.1601	1.0950	1.0947	1.0950	3.5306	4.2753	4.2753
C3	1.5073	2.5472		1.3080	2.6145	2.1266	2.1266	2.8215	3.4877	2.8215	1.0915	3.3168	3.3168
C4	2.5048	2.9161	1.3080		1.3065	3.2039	3.2039	2.8802	3.9988	2.8802	2.0597	2.0932	2.0932
C5	3.7015	3.7364	2.6145	1.3065		4.4079	4.4079	3.4748	4.8234	3.4748	3.2703	1.0885	1.0885
H6	1.0996	2.1601	2.1266	3.2039	4.4079		1.7483	3.0768	2.4927	2.5259	2.5303	5.1944	4.8723
H7	1.0996	2.1601	2.1266	3.2039	4.4079	1.7483		2.5259	2.4927	3.0768	2.5303	4.8723	5.1944
H8	2.1698	1.0950	2.8215	2.8802	3.4748	3.0768	2.5259		1.7737	1.7655	3.8414	3.7447	4.1589
H9	2.1671	1.0947	3.4877	3.9988	4.8234	2.4927	2.4927	1.7737		1.7737	4.3666	5.3271	5.3271
H10	2.1698	1.0950	2.8215	2.8802	3.4748	2.5259	3.0768	1.7655	1.7737		3.8414	4.1589	3.7447
H11	2.2205	3.5306	1.0915	2.0597	3.2703	2.5303	2.5303	3.8414	4.3666	3.8414		3.9290	3.9290
H12	4.3445	4.2753	3.3168	2.0932	1.0885	5.1944	4.8723	3.7447	5.3271	4.1589	3.9290		1.8545
H13	4.3445	4.2753	3.3168	2.0932	1.0885	4.8723	5.1944	4.1589	5.3271	3.7447	3.9290	1.8545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.028	C1	C2	H9	110.834
C1	C2	H10	111.028	C1	C3	C4	125.533
C1	C3	H11	116.479	C2	C1	C3	114.516
C2	C1	H6	109.987	C2	C1	H7	109.987
C3	C1	H6	108.310	C3	C1	H7	108.310
C3	C4	C5	179.764	C4	C3	H11	117.987
C4	C5	H12	121.581	C4	C5	H13	121.581
H6	C1	H7	105.306	H8	C2	H9	108.188
H8	C2	H10	107.440	H9	C2	H10	108.188
H12	C5	H13	116.837

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

using model chemistry: PBE1PBE/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	-0.342
2	C	-0.526
3	C	-0.334
4	C	0.322
5	C	-0.580
6	H	0.180
7	H	0.180
8	H	0.181
9	H	0.171
10	H	0.181
11	H	0.185
12	H	0.190
13	H	0.190

	x	y	z	Total
	-0.412	0.057	0.000	0.416
CHELPG
AIM
ESP

	x	y	z
x	11.030	-2.218	0.000
y	-2.218	7.037	0.000
z	0.000	0.000	5.436

<r²>	144.180
(<r²>)^1/2	12.007

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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