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	hartrees
Energy at 0K	-32.058200
Energy at 298.15K	-32.066003
Nuclear repulsion energy	84.763148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3384	3057	29.88
2	A	3314	2994	7.43
3	A	3293	2975	4.59
4	A	3190	2882	37.02
5	A	1830	1653	0.71
6	A	1614	1459	5.22
7	A	1565	1413	0.04
8	A	1416	1279	0.11
9	A	1362	1231	0.01
10	A	1170	1057	11.02
11	A	1115	1008	10.55
12	A	1056	954	63.33
13	A	975	881	4.24
14	A	723	654	12.76
15	A	394	356	0.61
16	A	317	286	0.13
17	A	96	86	0.01
18	A	3384	3057	36.79
19	A	3313	2993	17.33
20	A	3293	2975	43.92
21	A	3232	2920	24.06
22	A	1822	1646	23.87
23	A	1575	1423	5.59
24	A	1439	1300	8.96
25	A	1407	1271	7.47
26	A	1260	1138	2.62
27	A	1125	1017	19.16
28	A	1055	953	61.48
29	A	1025	926	0.74
30	A	964	871	5.18
31	A	661	597	13.60
32	A	477	431	3.02
33	A	107	97	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.667
C2	0.000	1.256	-0.183
C3	0.000	-1.256	-0.183
C4	0.951	2.182	-0.173
C5	-0.951	-2.182	-0.173
H6	-0.877	-0.004	1.312
H7	0.877	0.004	1.312
H8	-0.847	1.378	-0.844
H9	0.847	-1.378	-0.844
H10	0.895	3.054	-0.804
H11	-0.895	-3.054	-0.804
H12	1.816	2.101	0.469
H13	-1.816	-2.101	0.469

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5173	1.5173	2.5241	2.5241	1.0880	1.0880	2.2138	2.2138	3.5060	3.5060	2.7848	2.7848
C2	1.5173		2.5130	1.3272	3.5675	2.1429	2.1381	1.0812	2.8449	2.1016	4.4458	2.1067	3.8729
C3	1.5173	2.5130		3.5675	1.3272	2.1381	2.1429	2.8449	1.0812	4.4458	2.1016	3.8729	2.1067
C4	2.5241	1.3272	3.5675		4.7605	3.2130	2.6363	2.0813	3.6239	1.0781	5.5875	1.0797	5.1398
C5	2.5241	3.5675	1.3272	4.7605		2.6363	3.2130	3.6239	2.0813	5.5875	1.0781	5.1398	1.0797
H6	1.0880	2.1429	2.1381	3.2130	2.6363		1.7538	2.5609	3.0831	4.1190	3.7116	3.5211	2.4478
H7	1.0880	2.1381	2.1429	2.6363	3.2130	1.7538		3.0831	2.5609	3.7116	4.1190	2.4478	3.5211
H8	2.2138	1.0812	2.8449	2.0813	3.6239	2.5609	3.0831		3.2343	2.4177	4.4319	3.0563	3.8429
H9	2.2138	2.8449	1.0812	3.6239	2.0813	3.0831	2.5609	3.2343		4.4319	2.4177	3.8429	3.0563
H10	3.5060	2.1016	4.4458	1.0781	5.5875	4.1190	3.7116	2.4177	4.4319		6.3645	1.8372	5.9622
H11	3.5060	4.4458	2.1016	5.5875	1.0781	3.7116	4.1190	4.4319	2.4177	6.3645		5.9622	1.8372
H12	2.7848	2.1067	3.8729	1.0797	5.1398	3.5211	2.4478	3.0563	3.8429	1.8372	5.9622		5.5553
H13	2.7848	3.8729	2.1067	5.1398	1.0797	2.4478	3.5211	3.8429	3.0563	5.9622	1.8372	5.5553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.948	C1	C2	H8	115.827
C1	C3	C5	124.948	C1	C3	H9	115.827
C2	C1	C3	111.807	C2	C1	H6	109.572
C2	C1	H7	109.190	C2	C4	H10	121.450
C2	C4	H12	121.813	C3	C1	H6	109.190
C3	C1	H7	109.572	C3	C5	H11	121.450
C3	C5	H13	121.813	C4	C2	H8	119.223
C5	C3	H9	119.223	H6	C1	H7	107.407
H10	C4	H12	116.736	H11	C5	H13	116.736

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

using model chemistry: HF/CEP-121G*

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	-0.407
2	C	-0.025
3	C	-0.025
4	C	-0.510
5	C	-0.510
6	H	0.181
7	H	0.181
8	H	0.196
9	H	0.196
10	H	0.178
11	H	0.178
12	H	0.183
13	H	0.183

	x	y	z
x	8.673	3.249	0.000
y	3.249	10.534	0.000
z	0.000	0.000	6.072

<r²>	129.337
(<r²>)^1/2	11.373

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

using model chemistry: HF/CEP-121G*

States and conformations

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