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	hartrees
Energy at 0K	-194.169613
Energy at 298.15K	-194.177135
HF Energy	-194.169613
Nuclear repulsion energy	155.519454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3123	14.86
2	A'	3185	3061	25.74
3	A'	3174	3050	13.24
4	A'	3160	3037	5.99
5	A'	3154	3032	3.61
6	A'	3141	3019	2.10
7	A'	3042	2924	20.18
8	A'	1721	1654	7.30
9	A'	1675	1610	2.24
10	A'	1547	1487	11.48
11	A'	1511	1452	9.78
12	A'	1459	1402	11.46
13	A'	1442	1386	0.39
14	A'	1366	1313	0.34
15	A'	1329	1278	1.59
16	A'	1211	1164	4.14
17	A'	1094	1052	0.52
18	A'	980	942	13.55
19	A'	898	863	2.80
20	A'	635	610	6.45
21	A'	403	387	4.12
22	A'	228	219	0.19
23	A"	3088	2969	16.15
24	A"	1544	1484	10.67
25	A"	1094	1051	0.01
26	A"	1054	1013	16.66
27	A"	1013	974	0.75
28	A"	956	919	72.24
29	A"	814	783	10.20
30	A"	650	625	41.44
31	A"	357	343	0.25
32	A"	145	139	0.01
33	A"	116	112	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	2.390	0.142	0.000
C2	1.097	-0.214	0.000
C3	0.000	0.745	0.000
C4	-1.313	0.460	0.000
C5	-1.945	-0.906	0.000
H6	2.691	1.187	0.000
H7	3.186	-0.596	0.000
H8	0.841	-1.271	0.000
H9	0.298	1.794	0.000
H10	-2.016	1.292	0.000
H11	-1.204	-1.710	0.000
H12	-2.586	-1.031	0.884
H13	-2.586	-1.031	-0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3402	2.4648	3.7166	4.4590	1.0876	1.0854	2.0960	2.6650	4.5538	4.0429	5.1876	5.1876
C2	1.3402		1.4574	2.5029	3.1198	2.1215	2.1234	1.0876	2.1603	3.4586	2.7454	3.8750	3.8750
C3	2.4648	1.4574		1.3439	2.5510	2.7272	3.4569	2.1843	1.0897	2.0891	2.7349	3.2592	3.2592
C4	3.7166	2.5029	1.3439		1.5044	4.0699	4.6215	2.7629	2.0920	1.0894	2.1726	2.1500	2.1500
C5	4.4590	3.1198	2.5510	1.5044		5.0861	5.1401	2.8092	3.5096	2.1987	1.0932	1.0991	1.0991
H6	1.0876	2.1215	2.7272	4.0699	5.0861		1.8498	3.0759	2.4686	4.7089	4.8545	5.7918	5.7918
H7	1.0854	2.1234	3.4569	4.6215	5.1401	1.8498		2.4404	3.7480	5.5344	4.5296	5.8554	5.8554
H8	2.0960	1.0876	2.1843	2.7629	2.8092	3.0759	2.4404		3.1116	3.8378	2.0918	3.5469	3.5469
H9	2.6650	2.1603	1.0897	2.0920	3.5096	2.4686	3.7480	3.1116		2.3686	3.8123	4.1324	4.1324
H10	4.5538	3.4586	2.0891	1.0894	2.1987	4.7089	5.5344	3.8378	2.3686		3.1098	2.5494	2.5494
H11	4.0429	2.7454	2.7349	2.1726	1.0932	4.8545	4.5296	2.0918	3.8123	3.1098		1.7753	1.7753
H12	5.1876	3.8750	3.2592	2.1500	1.0991	5.7918	5.8554	3.5469	4.1324	2.5494	1.7753		1.7678
H13	5.1876	3.8750	3.2592	2.1500	1.0991	5.7918	5.8554	3.5469	4.1324	2.5494	1.7753	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.483	C1	C2	H8	119.015
C2	C1	H6	121.465	C2	C1	H7	121.837
C2	C3	C4	126.578	C2	C3	H9	115.254
C3	C2	H8	117.502	C3	C4	C5	127.086
C3	C4	H10	117.929	C4	C3	H9	118.168
C4	C5	H11	112.561	C4	C5	H12	110.368
C4	C5	H13	110.368	C5	C4	H10	114.985
H6	C1	H7	116.698	H11	C5	H12	108.146
H11	C5	H13	108.146	H12	C5	H13	107.061

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (Z)-)

using model chemistry: B3PW91/3-21G

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	-0.417
2	C	-0.229
3	C	-0.214
4	C	-0.192
5	C	-0.674
6	H	0.205
7	H	0.210
8	H	0.213
9	H	0.209
10	H	0.211
11	H	0.222
12	H	0.229
13	H	0.229

	x	y	z	Total
	-0.480	-0.209	0.000	0.524
CHELPG
AIM
ESP

	x	y	z
x	13.591	0.825	0.000
y	0.825	6.767	0.000
z	0.000	0.000	3.179

<r²>	155.604
(<r²>)^1/2	12.474

All results from a given calculation for C5H8 (1,3-Pentadiene, (Z)-)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (Z)-)