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	hartrees
Energy at 0K	-31.959568
Energy at 298.15K	-31.967400
Nuclear repulsion energy	84.086101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3424	3087	53.78
2	A	3355	3024	9.95
3	A	3327	2999	6.77
4	A	3218	2901	52.49
5	A	1836	1655	0.29
6	A	1624	1464	11.52
7	A	1578	1422	0.03
8	A	1437	1295	0.01
9	A	1375	1240	0.22
10	A	1194	1076	7.16
11	A	1135	1023	6.13
12	A	1095	987	93.14
13	A	981	885	5.76
14	A	733	660	15.25
15	A	401	361	0.68
16	A	318	287	0.27
17	A	91	82	0.01
18	A	3423	3086	64.48
19	A	3354	3023	24.83
20	A	3327	2999	57.89
21	A	3269	2946	33.70
22	A	1831	1651	26.18
23	A	1587	1430	10.09
24	A	1459	1315	6.79
25	A	1434	1293	1.90
26	A	1283	1157	2.08
27	A	1143	1031	10.72
28	A	1094	986	97.39
29	A	1044	941	1.50
30	A	981	885	7.85
31	A	676	609	18.21
32	A	487	439	2.74
33	A	100	90	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.651
C2	0.000	1.265	-0.200
C3	0.000	-1.265	-0.200
C4	0.962	2.214	-0.151
C5	-0.962	-2.214	-0.151
H6	-0.877	-0.005	1.298
H7	0.877	0.005	1.298
H8	-0.830	1.381	-0.884
H9	0.830	-1.381	-0.884
H10	0.915	3.094	-0.777
H11	-0.915	-3.094	-0.777
H12	1.811	2.132	0.514
H13	-1.811	-2.132	0.514

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5242	1.5242	2.5434	2.5434	1.0903	1.0903	2.2250	2.2250	3.5282	3.5282	2.8010	2.8010
C2	1.5242		2.5294	1.3525	3.6095	2.1507	2.1447	1.0818	2.8556	2.1252	4.4908	2.1313	3.9154
C3	1.5242	2.5294		3.6095	1.3525	2.1447	2.1507	2.8556	1.0818	4.4908	2.1252	3.9154	2.1313
C4	2.5434	1.3525	3.6095		4.8278	3.2257	2.6426	2.1082	3.6709	1.0812	5.6647	1.0811	5.1983
C5	2.5434	3.6095	1.3525	4.8278		2.6426	3.2257	3.6709	2.1082	5.6647	1.0812	5.1983	1.0811
H6	1.0903	2.1507	2.1447	3.2257	2.6426		1.7549	2.5851	3.0932	4.1379	3.7211	3.5228	2.4518
H7	1.0903	2.1447	2.1507	2.6426	3.2257	1.7549		3.0932	2.5851	3.7211	4.1379	2.4518	3.5228
H8	2.2250	1.0818	2.8556	2.1082	3.6709	2.5851	3.0932		3.2218	2.4480	4.4765	3.0814	3.9063
H9	2.2250	2.8556	1.0818	3.6709	2.1082	3.0932	2.5851	3.2218		4.4765	2.4480	3.9063	3.0814
H10	3.5282	2.1252	4.4908	1.0812	5.6647	4.1379	3.7211	2.4480	4.4765		6.4527	1.8422	6.0344
H11	3.5282	4.4908	2.1252	5.6647	1.0812	3.7211	4.1379	4.4765	2.4480	6.4527		6.0344	1.8422
H12	2.8010	2.1313	3.9154	1.0811	5.1983	3.5228	2.4518	3.0814	3.9063	1.8422	6.0344		5.5953
H13	2.8010	3.9154	2.1313	5.1983	1.0811	2.4518	3.5228	3.9063	3.0814	6.0344	1.8422	5.5953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.188	C1	C2	H8	116.220
C1	C3	C5	124.188	C1	C3	H9	116.220
C2	C1	C3	112.148	C2	C1	H6	109.578
C2	C1	H7	109.111	C2	C4	H10	121.272
C2	C4	H12	121.881	C3	C1	H6	109.111
C3	C1	H7	109.578	C3	C5	H11	121.272
C3	C5	H13	121.881	C4	C2	H8	119.590
C5	C3	H9	119.590	H6	C1	H7	107.188
H10	C4	H12	116.847	H11	C5	H13	116.847

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

using model chemistry: HF/CEP-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	-0.366
2	C	0.010
3	C	0.010
4	C	-0.506
5	C	-0.506
6	H	0.117
7	H	0.117
8	H	0.227
9	H	0.227
10	H	0.146
11	H	0.146
12	H	0.190
13	H	0.190

	x	y	z
x	8.125	3.690	0.000
y	3.690	10.143	0.000
z	0.000	0.000	5.197

<r²>	131.697
(<r²>)^1/2	11.476

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

using model chemistry: HF/CEP-31G

States and conformations

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