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	hartrees
Energy at 0K	-192.783575
Energy at 298.15K	-192.790616
Nuclear repulsion energy	152.151426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3436	3179	0.63
2	A	3332	3083	1.33
3	A	3289	3043	0.58
4	A	3212	2972	2.31
5	A	1783	1649	0.20
6	A	1599	1480	1.78
7	A	1532	1417	0.54
8	A	1371	1268	0.30
9	A	1309	1211	0.04
10	A	1113	1030	0.09
11	A	1068	988	6.50
12	A	944	874	18.33
13	A	933	863	2.20
14	A	679	628	3.60
15	A	367	339	0.13
16	A	290	268	0.33
17	A	73	68	0.00
18	A	3436	3179	0.78
19	A	3335	3086	5.88
20	A	3316	3068	1.77
21	A	3288	3042	21.85
22	A	1768	1636	4.43
23	A	1529	1415	1.64
24	A	1389	1285	1.06
25	A	1356	1255	13.83
26	A	1202	1112	1.41
27	A	1068	988	5.28
28	A	982	908	1.25
29	A	944	873	16.81
30	A	929	859	5.57
31	A	607	562	7.31
32	A	447	414	2.06
33	A	89	83	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.699
C2	0.000	1.285	-0.174
C3	0.000	-1.285	-0.174
C4	0.999	2.191	-0.197
C5	-0.999	-2.191	-0.197
H6	-0.902	-0.007	1.353
H7	0.902	0.007	1.353
H8	-0.894	1.423	-0.814
H9	0.894	-1.423	-0.814
H10	0.956	3.089	-0.838
H11	-0.956	-3.089	-0.838
H12	1.904	2.079	0.427
H13	-1.904	-2.079	0.427

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5529	1.5529	2.5693	2.5693	1.1141	1.1141	2.2618	2.2618	3.5804	3.5804	2.8320	2.8320
C2	1.5529		2.5690	1.3492	3.6161	2.1935	2.1858	1.1086	2.9228	2.1476	4.5258	2.1484	3.9111
C3	1.5529	2.5690		3.6161	1.3492	2.1858	2.1935	2.9228	1.1086	4.5258	2.1476	3.9111	2.1484
C4	2.5693	1.3492	3.6161		4.8157	3.2934	2.6804	2.1339	3.6680	1.1043	5.6665	1.1047	5.2006
C5	2.5693	3.6161	1.3492	4.8157		2.6804	3.2934	3.6680	2.1339	5.6665	1.1043	5.2006	1.1047
H6	1.1141	2.1935	2.1858	3.2934	2.6804		1.8034	2.5969	3.1513	4.2234	3.7825	3.6164	2.4813
H7	1.1141	2.1858	2.1935	2.6804	3.2934	1.8034		3.1513	2.5969	3.7825	4.2234	2.4813	3.6164
H8	2.2618	1.1086	2.9228	2.1339	3.6680	2.5969	3.1513		3.3618	2.4894	4.5128	3.1301	3.8504
H9	2.2618	2.9228	1.1086	3.6680	2.1339	3.1513	2.5969	3.3618		4.5128	2.4894	3.8504	3.1301
H10	3.5804	2.1476	4.5258	1.1043	5.6665	4.2234	3.7825	2.4894	4.5128		6.4669	1.8759	6.0403
H11	3.5804	4.5258	2.1476	5.6665	1.1043	3.7825	4.2234	4.5128	2.4894	6.4669		6.0403	1.8759
H12	2.8320	2.1484	3.9111	1.1047	5.2006	3.6164	2.4813	3.1301	3.8504	1.8759	6.0403		5.6377
H13	2.8320	3.9111	2.1484	5.2006	1.1047	2.4813	3.6164	3.8504	3.1301	6.0403	1.8759	5.6377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.435	C1	C2	H8	115.372
C1	C3	C5	124.435	C1	C3	H9	115.372
C2	C1	C3	111.615	C2	C1	H6	109.565
C2	C1	H7	108.975	C2	C4	H10	121.847
C2	C4	H12	121.902	C3	C1	H6	108.975
C3	C1	H7	109.565	C3	C5	H11	121.847
C3	C5	H13	121.902	C4	C2	H8	120.189
C5	C3	H9	120.189	H6	C1	H7	108.077
H10	C4	H12	116.250	H11	C5	H13	116.250

All results from a given calculation for C₅H₈ (1,4-Pentadiene)

using model chemistry: BLYP/STO-3G

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	-0.137
2	C	-0.069
3	C	-0.069
4	C	-0.160
5	C	-0.160
6	H	0.080
7	H	0.080
8	H	0.073
9	H	0.073
10	H	0.074
11	H	0.074
12	H	0.071
13	H	0.071

	x	y	z
x	4.794	2.253	0.000
y	2.253	6.076	0.000
z	0.000	0.000	2.760

<r²>	162.260
(<r²>)^1/2	12.738

All results from a given calculation for C5H8 (1,4-Pentadiene)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₅H₈ (1,4-Pentadiene)