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	hartrees
Energy at 0K	-193.953994
Energy at 298.15K	-193.961440
Nuclear repulsion energy	154.294629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3134	15.31
2	A	3088	3060	3.82
3	A	3076	3048	2.84
4	A	2965	2938	17.30
5	A	1671	1656	0.33
6	A	1478	1464	10.66
7	A	1455	1441	0.17
8	A	1313	1301	0.01
9	A	1263	1252	0.02
10	A	1078	1068	0.07
11	A	1007	998	12.95
12	A	923	914	44.14
13	A	900	892	14.01
14	A	668	662	10.42
15	A	369	366	0.33
16	A	305	302	0.52
17	A	80	79	0.06
18	A	3163	3134	19.98
19	A	3088	3060	10.53
20	A	3076	3048	18.40
21	A	3011	2984	9.10
22	A	1652	1637	19.47
23	A	1450	1436	4.00
24	A	1316	1304	0.70
25	A	1295	1283	1.69
26	A	1152	1142	4.32
27	A	1006	997	15.05
28	A	942	934	3.57
29	A	920	912	46.82
30	A	889	881	13.82
31	A	597	591	16.98
32	A	453	448	2.53
33	A	94	94	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.698
C2	0.000	1.249	-0.169
C3	0.000	-1.249	-0.169
C4	0.992	2.152	-0.199
C5	-0.992	-2.152	-0.199
H6	-0.897	-0.010	1.348
H7	0.897	0.010	1.348
H8	-0.877	1.367	-0.818
H9	0.877	-1.367	-0.818
H10	0.956	3.029	-0.851
H11	-0.956	-3.029	-0.851
H12	1.879	2.046	0.436
H13	-1.879	-2.046	0.436

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5211	1.5211	2.5334	2.5334	1.1078	1.1078	2.2226	2.2226	3.5343	3.5343	2.7898	2.7898
C2	1.5211		2.4985	1.3412	3.5427	2.1668	2.1547	1.0976	2.8351	2.1324	4.4367	2.1285	3.8411
C3	1.5211	2.4985		3.5427	1.3412	2.1547	2.1668	2.8351	1.0976	4.4367	2.1324	3.8411	2.1285
C4	2.5334	1.3412	3.5427		4.7385	3.2613	2.6433	2.1196	3.5750	1.0941	5.5733	1.0959	5.1246
C5	2.5334	3.5427	1.3412	4.7385		2.6433	3.2613	3.5750	2.1196	5.5733	1.0941	5.1246	1.0959
H6	1.1078	2.1668	2.1547	3.2613	2.6433		1.7941	2.5678	3.1119	4.1847	3.7356	3.5726	2.4367
H7	1.1078	2.1547	2.1668	2.6433	3.2613	1.7941		3.1119	2.5678	3.7356	4.1847	2.4367	3.5726
H8	2.2226	1.0976	2.8351	2.1196	3.5750	2.5678	3.1119		3.2492	2.4747	4.3975	3.1032	3.7719
H9	2.2226	2.8351	1.0976	3.5750	2.1196	3.1119	2.5678	3.2492		4.3975	2.4747	3.7719	3.1032
H10	3.5343	2.1324	4.4367	1.0941	5.5733	4.1847	3.7356	2.4747	4.3975		6.3531	1.8645	5.9540
H11	3.5343	4.4367	2.1324	5.5733	1.0941	3.7356	4.1847	4.3975	2.4747	6.3531		5.9540	1.8645
H12	2.7898	2.1285	3.8411	1.0959	5.1246	3.5726	2.4367	3.1032	3.7719	1.8645	5.9540		5.5549
H13	2.7898	3.8411	2.1285	5.1246	1.0959	2.4367	3.5726	3.7719	3.1032	5.9540	1.8645	5.5549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.407	C1	C2	H8	115.196
C1	C3	C5	124.407	C1	C3	H9	115.196
C2	C1	C3	110.429	C2	C1	H6	110.030
C2	C1	H7	109.085	C2	C4	H10	121.906
C2	C4	H12	121.376	C3	C1	H6	109.085
C3	C1	H7	110.030	C3	C5	H11	121.906
C3	C5	H13	121.376	C4	C2	H8	120.377
C5	C3	H9	120.377	H6	C1	H7	108.146
H10	C4	H12	116.717	H11	C5	H13	116.717

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

using model chemistry: PBEPBE/3-21G

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	-0.523
2	C	-0.149
3	C	-0.149
4	C	-0.399
5	C	-0.399
6	H	0.221
7	H	0.221
8	H	0.203
9	H	0.203
10	H	0.197
11	H	0.197
12	H	0.190
13	H	0.190

	x	y	z
x	7.671	3.157	0.000
y	3.157	9.515	0.000
z	0.000	0.000	5.014

<r²>	158.734
(<r²>)^1/2	12.599

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

using model chemistry: PBEPBE/3-21G

States and conformations

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