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	hartrees
Energy at 0K	-195.039835
Energy at 298.15K	-195.047169
HF Energy	-195.039835
Nuclear repulsion energy	154.379059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3155	12.30
2	A'	3093	3075	42.68
3	A'	3086	3068	0.91
4	A'	3073	3055	8.87
5	A'	3072	3054	4.79
6	A'	3060	3042	0.83
7	A'	2957	2940	26.98
8	A'	1669	1659	12.03
9	A'	1617	1608	2.64
10	A'	1419	1411	4.61
11	A'	1398	1390	17.86
12	A'	1348	1340	1.31
13	A'	1328	1320	2.36
14	A'	1261	1254	1.30
15	A'	1240	1233	2.09
16	A'	1154	1147	1.28
17	A'	1021	1015	0.11
18	A'	944	938	16.40
19	A'	879	874	3.31
20	A'	599	596	5.60
21	A'	377	374	4.25
22	A'	207	206	0.17
23	A"	3010	2993	13.54
24	A"	1398	1390	6.69
25	A"	1006	1000	8.50
26	A"	999	993	2.71
27	A"	950	944	1.85
28	A"	877	872	32.75
29	A"	780	775	5.49
30	A"	625	621	20.64
31	A"	347	345	0.03
32	A"	155	154	0.01
33	A"	126	125	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	2.411	0.160	0.000
C2	1.107	-0.202	0.000
C3	0.000	0.742	0.000
C4	-1.326	0.444	0.000
C5	-1.958	-0.915	0.000
H6	2.709	1.221	0.000
H7	3.218	-0.587	0.000
H8	0.861	-1.278	0.000
H9	0.286	1.809	0.000
H10	-2.032	1.293	0.000
H11	-1.221	-1.741	0.000
H12	-2.615	-1.045	0.888
H13	-2.615	-1.045	-0.888

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3536	2.4806	3.7481	4.4995	1.1021	1.0993	2.1148	2.6900	4.5856	4.1003	5.2441	5.2441
C2	1.3536		1.4554	2.5177	3.1467	2.1429	2.1451	1.1031	2.1724	3.4773	2.7911	3.9179	3.9179
C3	2.4806	1.4554		1.3591	2.5651	2.7508	3.4814	2.1954	1.1041	2.1054	2.7675	3.2892	3.2892
C4	3.7481	2.5177	1.3591		1.4991	4.1090	4.6592	2.7830	2.1117	1.1040	2.1878	2.1602	2.1602
C5	4.4995	3.1467	2.5651	1.4991		5.1324	5.1856	2.8413	3.5289	2.2095	1.1063	1.1119	1.1119
H6	1.1021	2.1429	2.7508	4.1090	5.1324		1.8788	3.1082	2.4932	4.7414	4.9217	5.8535	5.8535
H7	1.0993	2.1451	3.4814	4.6592	5.1856	1.8788		2.4561	3.7863	5.5762	4.5865	5.9171	5.9171
H8	2.1148	1.1031	2.1954	2.7830	2.8413	3.1082	2.4561		3.1393	3.8696	2.1329	3.5942	3.5942
H9	2.6900	2.1724	1.1041	2.1117	3.5289	2.4932	3.7863	3.1393		2.3745	3.8565	4.1646	4.1646
H10	4.5856	3.4773	2.1054	1.1040	2.2095	4.7414	5.5762	3.8696	2.3745		3.1404	2.5677	2.5677
H11	4.1003	2.7911	2.7675	2.1878	1.1063	4.9217	4.5865	2.1329	3.8565	3.1404		1.7926	1.7926
H12	5.2441	3.9179	3.2892	2.1602	1.1119	5.8535	5.9171	3.5942	4.1646	2.5677	1.7926		1.7752
H13	5.2441	3.9179	3.2892	2.1602	1.1119	5.8535	5.9171	3.5942	4.1646	2.5677	1.7926	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.997	C1	C2	H8	118.463
C2	C1	H6	121.191	C2	C1	H7	121.634
C2	C3	C4	126.867	C2	C3	H9	115.471
C3	C2	H8	117.540	C3	C4	C5	127.586
C3	C4	H10	117.095	C4	C3	H9	117.662
C4	C5	H11	113.362	C4	C5	H12	110.781
C4	C5	H13	110.781	C5	C4	H10	115.318
H6	C1	H7	117.176	H11	C5	H12	107.823
H11	C5	H13	107.823	H12	C5	H13	105.935

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.001
2	C	-0.044
3	C	0.018
4	C	-0.094
5	C	-0.018
6	H	0.018
7	H	0.023
8	H	-0.017
9	H	-0.022
10	H	-0.004
11	H	0.038
12	H	0.051
13	H	0.051

	x	y	z	Total
	-0.588	-0.273	0.000	0.649
CHELPG
AIM
ESP

	x	y	z
x	15.377	0.911	0.000
y	0.911	8.048	0.000
z	0.000	0.000	4.383

<r²>	158.203
(<r²>)^1/2	12.578

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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