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	hartrees
Energy at 0K	-193.956876
Energy at 298.15K	-193.964556
Nuclear repulsion energy	156.589020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3372	3071	3.26
2	A	3295	3000	9.62
3	A	3286	2993	5.90
4	A	3245	2955	47.69
5	A	3239	2949	53.21
6	A	3185	2900	20.23
7	A	3173	2889	24.32
8	A	3159	2877	52.82
9	A	2191	1995	64.59
10	A	1600	1457	7.11
11	A	1597	1454	0.77
12	A	1591	1449	7.14
13	A	1584	1442	2.00
14	A	1529	1392	4.56
15	A	1478	1346	22.24
16	A	1457	1326	0.95
17	A	1387	1263	0.43
18	A	1227	1118	1.45
19	A	1197	1090	4.16
20	A	1170	1066	4.16
21	A	1105	1006	2.50
22	A	1061	966	0.16
23	A	990	902	58.71
24	A	986	898	17.04
25	A	898	818	1.69
26	A	843	767	2.19
27	A	679	619	7.40
28	A	573	522	2.68
29	A	390	355	4.15
30	A	358	326	9.55
31	A	279	254	0.00
32	A	164	149	0.54
33	A	115	105	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.370	0.513	-0.000
C2	1.541	-1.002	0.000
C3	-0.063	1.001	0.000
C4	-1.132	0.258	-0.001
C5	-2.209	-0.475	0.000
H6	1.870	0.941	-0.873
H7	1.871	0.941	0.872
H8	1.083	-1.450	0.882
H9	2.600	-1.260	-0.000
H10	1.082	-1.451	-0.881
H11	-0.206	2.076	0.002
H12	-2.670	-0.788	0.927
H13	-2.673	-0.787	-0.926

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5247	1.5132	2.5145	3.7130	1.0930	1.0930	2.1715	2.1584	2.1714	2.2195	4.3447	4.3464
C2	1.5247		2.5660	2.9549	3.7874	2.1548	2.1546	1.0901	1.0903	1.0901	3.5393	4.3177	4.3200
C3	1.5132	2.5660		1.3021	2.6052	2.1220	2.1218	2.8456	3.4935	2.8458	1.0845	3.2955	3.2970
C4	2.5145	2.9549	1.3021		1.3032	3.1999	3.2007	2.9326	4.0291	2.9317	2.0402	2.0790	2.0792
C5	3.7130	3.7874	2.6052	1.3032		4.4057	4.4061	3.5449	4.8736	3.5445	3.2435	1.0814	1.0814
H6	1.0930	2.1548	2.1220	3.1999	4.4057		1.7447	3.0683	2.4772	2.5177	2.5233	5.1814	4.8612
H7	1.0930	2.1546	2.1218	3.2007	4.4061	1.7447		2.5176	2.4769	3.0680	2.5221	4.8597	5.1832
H8	2.1715	1.0901	2.8456	2.9326	3.5449	3.0683	2.5176		1.7657	1.7625	3.8562	3.8114	4.2203
H9	2.1584	1.0903	3.4935	4.0291	4.8736	2.4772	2.4769	1.7657		1.7656	4.3596	5.3726	5.3749
H10	2.1714	1.0901	2.8458	2.9317	3.5445	2.5177	3.0680	1.7625	1.7656		3.8571	4.2178	3.8136
H11	2.2195	3.5393	1.0845	2.0402	3.2435	2.5233	2.5221	3.8562	4.3596	3.8571		3.8899	3.8916
H12	4.3447	4.3177	3.2955	2.0790	1.0814	5.1814	4.8597	3.8114	5.3726	4.2178	3.8899		1.8525
H13	4.3464	4.3200	3.2970	2.0792	1.0814	4.8612	5.1832	4.2203	5.3749	3.8136	3.8916	1.8525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.204	C1	C2	H9	110.144
C1	C2	H10	111.196	C1	C3	C4	126.381
C1	C3	H11	116.418	C2	C1	C3	115.266
C2	C1	H6	109.706	C2	C1	H7	109.688
C3	C1	H6	107.932	C3	C1	H7	107.918
C3	C4	C5	179.396	C4	C3	H11	117.202
C4	C5	H12	121.067	C4	C5	H13	121.085
H6	C1	H7	105.900	H8	C2	H9	108.147
H8	C2	H10	107.887	H9	C2	H10	108.147
H12	C5	H13	117.848

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

using model chemistry: HF/aug-cc-pVDZ

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	0.047
2	C	0.402
3	C	0.670
4	C	-0.709
5	C	0.648
6	H	-0.029
7	H	-0.029
8	H	-0.003
9	H	-0.117
10	H	-0.002
11	H	-0.392
12	H	-0.242
13	H	-0.242

	x	y	z	Total
	0.521	0.064	0.002	0.525
CHELPG
AIM
ESP

<r²>	146.133
(<r²>)^1/2	12.089

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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