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	hartrees
Energy at 0K	-195.127524
Energy at 298.15K	-195.135012
HF Energy	-195.127524
Nuclear repulsion energy	156.272278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3116	11.60
2	A'	3174	3050	28.40
3	A'	3166	3043	8.86
4	A'	3150	3027	8.42
5	A'	3149	3026	3.45
6	A'	3135	3013	2.74
7	A'	3037	2918	23.90
8	A'	1735	1668	12.66
9	A'	1677	1611	4.06
10	A'	1484	1426	6.38
11	A'	1467	1410	18.57
12	A'	1412	1357	2.87
13	A'	1390	1336	2.20
14	A'	1319	1268	0.73
15	A'	1286	1236	2.12
16	A'	1194	1148	1.21
17	A'	1062	1021	0.10
18	A'	971	933	14.32
19	A'	904	869	3.20
20	A'	617	593	5.55
21	A'	387	372	4.56
22	A'	217	208	0.27
23	A"	3085	2964	14.22
24	A"	1472	1414	7.22
25	A"	1057	1016	0.49
26	A"	1045	1004	15.11
27	A"	999	960	0.68
28	A"	941	905	47.73
29	A"	810	779	6.24
30	A"	647	622	28.88
31	A"	363	349	0.31
32	A"	148	142	0.01
33	A"	123	118	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	2.381	0.146	0.000
C2	1.096	-0.210	0.000
C3	0.000	0.737	0.000
C4	-1.306	0.450	0.000
C5	-1.939	-0.898	0.000
H6	2.676	1.190	0.000
H7	3.174	-0.590	0.000
H8	0.850	-1.267	0.000
H9	0.289	1.785	0.000
H10	-1.999	1.287	0.000
H11	-1.214	-1.711	0.000
H12	-2.583	-1.021	0.876
H13	-2.583	-1.021	-0.876

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3332	2.4530	3.6993	4.4440	1.0850	1.0825	2.0834	2.6576	4.5255	4.0463	5.1738	5.1738
C2	1.3332		1.4485	2.4909	3.1119	2.1111	2.1129	1.0857	2.1523	3.4376	2.7551	3.8678	3.8678
C3	2.4530	1.4485		1.3374	2.5366	2.7139	3.4406	2.1775	1.0871	2.0729	2.7330	3.2452	3.2452
C4	3.6993	2.4909	1.3374		1.4893	4.0502	4.5995	2.7565	2.0802	1.0868	2.1630	2.1358	2.1358
C5	4.4440	3.1119	2.5366	1.4893		5.0654	5.1224	2.8134	3.4878	2.1866	1.0890	1.0943	1.0943
H6	1.0850	2.1111	2.7139	4.0502	5.0654		1.8488	3.0615	2.4602	4.6754	4.8530	5.7718	5.7718
H7	1.0825	2.1129	3.4406	4.5995	5.1224	1.8488		2.4207	3.7375	5.5030	4.5294	5.8394	5.8394
H8	2.0834	1.0857	2.1775	2.7565	2.8134	3.0615	2.4207		3.1039	3.8266	2.1116	3.5518	3.5518
H9	2.6576	2.1523	1.0871	2.0802	3.4878	2.4602	3.7375	3.1039		2.3408	3.8059	4.1098	4.1098
H10	4.5255	3.4376	2.0729	1.0868	2.1866	4.6754	5.5030	3.8266	2.3408		3.0995	2.5374	2.5374
H11	4.0463	2.7551	2.7330	2.1630	1.0890	4.8530	4.5294	2.1116	3.8059	3.0995		1.7656	1.7656
H12	5.1738	3.8678	3.2452	2.1358	1.0943	5.7718	5.8394	3.5518	4.1098	2.5374	1.7656		1.7523
H13	5.1738	3.8678	3.2452	2.1358	1.0943	5.7718	5.8394	3.5518	4.1098	2.5374	1.7656	1.7523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.675	C1	C2	H8	118.566
C2	C1	H6	121.275	C2	C1	H7	121.657
C2	C3	C4	126.750	C2	C3	H9	115.432
C3	C2	H8	117.759	C3	C4	C5	127.556
C3	C4	H10	117.164	C4	C3	H9	117.817
C4	C5	H11	113.140	C4	C5	H12	110.584
C4	C5	H13	110.584	C5	C4	H10	115.280
H6	C1	H7	117.068	H11	C5	H12	107.937
H11	C5	H13	107.937	H12	C5	H13	106.379

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

using model chemistry: PBE1PBE/cc-pVTZ

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	-0.288
2	C	-0.072
3	C	-0.102
4	C	-0.138
5	C	-0.278
6	H	0.110
7	H	0.119
8	H	0.114
9	H	0.108
10	H	0.115
11	H	0.097
12	H	0.108
13	H	0.108

	x	y	z	Total
	-0.537	-0.243	0.000	0.590
CHELPG
AIM
ESP

	x	y	z
x	15.220	0.908	0.000
y	0.908	8.088	0.000
z	0.000	0.000	5.499

<r²>	154.840
(<r²>)^1/2	12.443

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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