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	hartrees
Energy at 0K	-192.797618
Energy at 298.15K	-192.804612
HF Energy	-192.797618
Nuclear repulsion energy	152.673706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3442	3184	0.50
2	A'	3380	3128	1.57
3	A'	3344	3094	2.53
4	A'	3336	3087	1.43
5	A'	3316	3068	12.84
6	A'	3291	3045	23.69
7	A'	3193	2954	1.62
8	A'	1749	1618	5.03
9	A'	1721	1592	1.63
10	A'	1630	1508	7.80
11	A'	1541	1426	3.99
12	A'	1522	1409	5.21
13	A'	1457	1348	3.32
14	A'	1366	1264	1.94
15	A'	1321	1222	0.21
16	A'	1218	1127	2.88
17	A'	1098	1016	0.70
18	A'	992	918	6.11
19	A'	910	842	0.58
20	A'	622	575	4.41
21	A'	388	359	2.67
22	A'	216	200	0.13
23	A"	3325	3076	1.46
24	A"	1626	1504	4.14
25	A"	1111	1028	0.11
26	A"	1071	990	8.03
27	A"	1009	933	0.78
28	A"	919	850	18.84
29	A"	802	742	5.13
30	A"	645	596	13.31
31	A"	351	324	0.06
32	A"	138	128	0.02
33	A"	110	101	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	2.435	0.136	0.000
C2	1.122	-0.220	0.000
C3	0.000	0.762	0.000
C4	-1.336	0.474	0.000
C5	-1.987	-0.921	0.000
H6	2.750	1.195	0.000
H7	3.242	-0.617	0.000
H8	0.853	-1.294	0.000
H9	0.305	1.827	0.000
H10	-2.052	1.320	0.000
H11	-1.234	-1.732	0.000
H12	-2.636	-1.044	0.895
H13	-2.636	-1.044	-0.895

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3601	2.5139	3.7855	4.5462	1.1046	1.1039	2.1322	2.7195	4.6405	4.1174	5.2824	5.2824
C2	1.3601		1.4909	2.5537	3.1869	2.1566	2.1568	1.1072	2.2041	3.5280	2.8000	3.9499	3.9499
C3	2.5139	1.4909		1.3663	2.6037	2.7838	3.5230	2.2259	1.1081	2.1267	2.7829	3.3181	3.3181
C4	3.7855	2.5537	1.3663		1.5394	4.1486	4.7058	2.8136	2.1267	1.1087	2.2086	2.1900	2.1900
C5	4.5462	3.1869	2.6037	1.5394		5.1878	5.2376	2.8644	3.5783	2.2419	1.1066	1.1123	1.1123
H6	1.1046	2.1566	2.7838	4.1486	5.1878		1.8772	3.1290	2.5254	4.8038	4.9439	5.9008	5.9008
H7	1.1039	2.1568	3.5230	4.7058	5.2376	1.8772		2.4828	3.8209	5.6374	4.6132	5.9608	5.9608
H8	2.1322	1.1072	2.2259	2.8136	2.8644	3.1290	2.4828		3.1689	3.9082	2.1331	3.6106	3.6106
H9	2.7195	2.2041	1.1081	2.1267	3.5783	2.5254	3.8209	3.1689		2.4111	3.8781	4.2063	4.2063
H10	4.6405	3.5280	2.1267	1.1087	2.2419	4.8038	5.6374	3.9082	2.4111		3.1600	2.5943	2.5943
H11	4.1174	2.8000	2.7829	2.2086	1.1066	4.9439	4.6132	2.1331	3.8781	3.1600		1.7995	1.7995
H12	5.2824	3.9499	3.3181	2.1900	1.1123	5.9008	5.9608	3.6106	4.2063	2.5943	1.7995		1.7898
H13	5.2824	3.9499	3.3181	2.1900	1.1123	5.9008	5.9608	3.6106	4.2063	2.5943	1.7995	1.7898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.646	C1	C2	H8	119.222
C2	C1	H6	121.750	C2	C1	H7	121.819
C2	C3	C4	126.651	C2	C3	H9	115.206
C3	C2	H8	117.132	C3	C4	C5	127.190
C3	C4	H10	118.100	C4	C3	H9	118.142
C4	C5	H11	112.132	C4	C5	H12	110.316
C4	C5	H13	110.316	C5	C4	H10	114.710
H6	C1	H7	116.430	H11	C5	H12	108.392
H11	C5	H13	108.392	H12	C5	H13	107.135

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

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	-0.152
2	C	-0.078
3	C	-0.086
4	C	-0.068
5	C	-0.218
6	H	0.072
7	H	0.074
8	H	0.073
9	H	0.073
10	H	0.071
11	H	0.078
12	H	0.080
13	H	0.080

	x	y	z	Total
	-0.367	-0.167	0.000	0.403
CHELPG
AIM
ESP

	x	y	z
x	9.666	0.501	0.000
y	0.501	4.214	0.000
z	0.000	0.000	1.593

<r²>	159.727
(<r²>)^1/2	12.638

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

using model chemistry: BLYP/STO-3G

States and conformations

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