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	hartrees
Energy at 0K	-195.028283
Energy at 298.15K	-195.035607
HF Energy	-195.028283
Nuclear repulsion energy	154.599607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3134	16.39
2	A'	3101	3056	43.65
3	A'	3096	3052	13.11
4	A'	3090	3046	8.42
5	A'	3079	3035	7.23
6	A'	3067	3023	1.34
7	A'	2968	2926	28.28
8	A'	1678	1654	9.77
9	A'	1630	1607	1.85
10	A'	1471	1450	7.57
11	A'	1445	1424	12.60
12	A'	1392	1372	3.35
13	A'	1366	1347	2.07
14	A'	1291	1272	1.00
15	A'	1266	1248	1.37
16	A'	1171	1154	1.90
17	A'	1041	1026	0.08
18	A'	954	941	14.41
19	A'	884	871	2.76
20	A'	602	594	5.55
21	A'	378	372	3.99
22	A'	213	210	0.24
23	A"	3017	2973	18.49
24	A"	1461	1440	6.94
25	A"	1029	1015	1.20
26	A"	1007	993	11.32
27	A"	951	937	2.16
28	A"	875	862	42.55
29	A"	782	771	6.38
30	A"	625	616	23.09
31	A"	345	340	0.04
32	A"	154	152	0.03
33	A"	126	124	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	2.409	0.165	0.000
C2	1.108	-0.203	0.000
C3	0.000	0.740	0.000
C4	-1.324	0.443	0.000
C5	-1.960	-0.917	0.000
H6	2.705	1.221	0.000
H7	3.218	-0.572	0.000
H8	0.866	-1.273	0.000
H9	0.286	1.800	0.000
H10	-2.028	1.286	0.000
H11	-1.226	-1.738	0.000
H12	-2.611	-1.046	0.885
H13	-2.611	-1.046	-0.885

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3517	2.4767	3.7436	4.5005	1.0963	1.0939	2.1091	2.6798	4.5768	4.1026	5.2394	5.2394
C2	1.3517		1.4547	2.5167	3.1498	2.1386	2.1414	1.0975	2.1652	3.4720	2.7935	3.9151	3.9151
C3	2.4767	1.4547		1.3570	2.5657	2.7470	3.4746	2.1911	1.0989	2.1006	2.7639	3.2847	3.2847
C4	3.7436	2.5167	1.3570		1.5009	4.1031	4.6538	2.7825	2.1063	1.0984	2.1829	2.1579	2.1579
C5	4.5005	3.1498	2.5657	1.5009		5.1305	5.1886	2.8480	3.5252	2.2039	1.1011	1.1066	1.1066
H6	1.0963	2.1386	2.7470	4.1031	5.1305		1.8645	3.0982	2.4867	4.7333	4.9192	5.8461	5.8461
H7	1.0939	2.1414	3.4746	4.6538	5.1886	1.8645		2.4539	3.7710	5.5652	4.5937	5.9146	5.9146
H8	2.1091	1.0975	2.1911	2.7825	2.8480	3.0982	2.4539		3.1278	3.8635	2.1428	3.5952	3.5952
H9	2.6798	2.1652	1.0989	2.1063	3.5252	2.4867	3.7710	3.1278		2.3711	3.8476	4.1570	4.1570
H10	4.5768	3.4720	2.1006	1.0984	2.2039	4.7333	5.5652	3.8635	2.3711		3.1284	2.5616	2.5616
H11	4.1026	2.7935	2.7639	2.1829	1.1011	4.9192	4.5937	2.1428	3.8476	3.1284		1.7835	1.7835
H12	5.2394	3.9151	3.2847	2.1579	1.1066	5.8461	5.9146	3.5952	4.1570	2.5616	1.7835		1.7700
H13	5.2394	3.9151	3.2847	2.1579	1.1066	5.8461	5.9146	3.5952	4.1570	2.5616	1.7835	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.854	C1	C2	H8	118.526
C2	C1	H6	121.411	C2	C1	H7	121.886
C2	C3	C4	127.008	C2	C3	H9	115.265
C3	C2	H8	117.620	C3	C4	C5	127.667
C3	C4	H10	117.246	C4	C3	H9	117.727
C4	C5	H11	113.162	C4	C5	H12	110.802
C4	C5	H13	110.802	C5	C4	H10	115.086
H6	C1	H7	116.703	H11	C5	H12	107.775
H11	C5	H13	107.775	H12	C5	H13	106.217

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

using model chemistry: PBEPBE/6-31G*

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	-0.374
2	C	-0.067
3	C	-0.122
4	C	-0.120
5	C	-0.533
6	H	0.148
7	H	0.151
8	H	0.132
9	H	0.128
10	H	0.137
11	H	0.171
12	H	0.175
13	H	0.175

	x	y	z	Total
	-0.534	-0.230	0.000	0.582
CHELPG
AIM
ESP

	x	y	z
x	14.665	0.846	0.000
y	0.846	7.468	0.000
z	0.000	0.000	3.875

<r²>	157.713
(<r²>)^1/2	12.558

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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